Input: O=C1OC2=CC(O)=CC=C2C(O)=C1C1=CC=C(O)C=C1O

Output: The molecule is a hydroxycoumarin that is 4,7-dihydroxy-2H-chromen-2-one substituted by a 2,4-dihydroxyphenyl group at position 3. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antifungal agent and an antibacterial agent. It is a hydroxycoumarin and a polyphenol.


Input: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN

Output: The molecule is a phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 is oleoyl. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.


Input: C[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=C(N)NC3=O)[C@H](O)[C@@H]1O)C(=O)[O-]

Output: The molecule is the trianion obtained by removal of protons from the carboxylic acid and phosphate groups of L-lactyl-2-diphospho-5'-guanosine. It is a carboxylic acid trianion and an organophosphate oxoanion. It is a conjugate base of a L-lactyl-2-diphospho-5'-guanosine.


Output: The molecule is a C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.


Input: CN(CCCCCCN(C)C(=O)OC1=CC=C[N+](C)=C1)C(=O)OC1=CC=C[N+](C)=C1;[Br-];[Br-]

Output: The molecule is an organic bromide salt of distigmine. It is an anticholinesterase drug used for the treatment of myasthenia gravis and postoperative urinary retention. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor. It is a pyridinium salt and an organic bromide salt. It contains a distigmine.


Input: NC1=NC2=C(N[C@H]3C([S-])=C([S-])[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6=C5N=C(N)NC6=O)[C@H](O)[C@@H]4O)O[C@H]3N2)C(=O)N1;O=[Mo+2]=O

Output: The molecule is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of Mo(VI)-molybdopterin guanine dinucleotide. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a Mo(VI)-molybdopterin guanine dinucleotide.


Input: C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]2CC1

Output: The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin L acid.


Input: [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])C(=O)[O-]

Output: The molecule is an L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3. It is an organophosphate oxoanion and a L-alpha-amino acid anion. It is a conjugate base of a fructoselysine 6-phosphate.


Input: CC[C@@H]1CC(=O)C2=C(C=C(O)C3=C2C(=O)C2=CC=CC(O[C@H]4C[C@@H](N)[C@@H](O)[C@H](C)O4)=C2C3=O)C1

Output: The molecule is a carbopolycyclic compound that is (3S)-3-ethyl-6,8-dihydroxy-3,4-dihydrotetraphene-1,7,12(2H)-trione substituted at position 8 by a 3-amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranosyl group. It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a member of phenols, an aminoglycoside, a deoxy hexoside, a carbopolycyclic compound and a member of p-quinones.


Input: O=C([O-])C1=C[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]2CO)O1

Output: The molecule is a carbohydrate acid derivative anion that is HP_dp02_0008 [alpha-Delta4,5-UA(2S)-(1->4)-alpha-D-GlcpNS] in which the carboxy, sulfamic acid, and sulfooxy groups have undergone deprotonation. It is an organic sulfamate oxoanion, an organosulfate oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of a HP_dp02_0008.


Input: C[C@H](C[C@@H](CC1=CC=C(C2=CC=CC=C2)C=C1)NC(=O)CCC(=O)O)C(=O)O

Output: The molecule is a Neprilysin Inhibitor. The mechanism of action of it is as a Neprilysin Inhibitor.


Input: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)[O-]

Output: The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of an all-cis-octadeca-6,9,12,15-tetraenoic acid.


Input: CC1=C(C/C=C(/C)CCC(=O)O)C(=O)C2=CC=CC=C2C1=O

Output: The molecule is a member of the class of naphthoquinones that is 2-methyl-1,4-naphthoquinone which is substituted at position 3 by a (2E)-5-carboxy-3-methylpent-2-en-1-yl group. A urinary metabolite of vitamin K1. It has a role as a human urinary metabolite. It is a member of 1,4-naphthoquinones and a monocarboxylic acid.


Input: COC1=CC=C(C(=O)N=C2C(Cl)=CN(O)C=C2Cl)C2=CC=C(C(F)(F)F)N=C12

Output: The molecule is an aromatic amide resulting from the formal condensation of the carboxy group of 8-methoxy-2-(trifluoromethyl)quinoline-5-carboxylic acid with the primary amino group of 3,5-dichloropyridin-4-amine 1-oxide. It is a potent inhibitor of phosphodiesterase IV (PDE4). It has a role as a phosphodiesterase IV inhibitor. It is a member of pyridine N-oxides, a chloropyridine, a monocarboxylic acid amide, a member of quinolines, an aromatic ether, an aromatic amide and an organofluorine compound.


Output: The molecule is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


Input: CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1

Output: The molecule is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a member of oxolanes, a diol and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.


Output: The molecule is the dihydroxybenzoate anion formed by loss of a proton from the carboxy group of 3,4-dihydroxy-5-polyprenylbenzoic acid. The major species present at pH 7.3, it is an intermediate in the formation of ubiquinone. It is a conjugate base of a 3,4-dihydroxy-5-polyprenylbenzoic acid.


Input: CCCCCCCCCCCCCCCCCCN1/C(=C/C=C/C2=[N+](CCCCCCCCCCCCCCCCCC)C3=CC=CC=C3C2(C)C)C(C)(C)C2=CC=CC=C21;[O-][Cl+3]([O-])([O-])[O-]

Output: The molecule is a Cy3 dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains a dilC18(3)(1+).


Input: CCC(C)(C)C(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C;[Na+];[Na+];[Na+]

Output: The molecule is an organic sodium salt that is the trisodium salt of halistanol sulfonic acid F. Isolated from the marine sponge Pseudaxinyssa digitata, it exhibits anti-HIV activity. It has a role as a metabolite, an anti-HIV-2 agent and an anti-HIV-1 agent. It contains a halistanol sulfate F(3-).


Input: CC(O)COP(=O)(O)O

Output: The molecule is a hydroxyalkyl phosphate consisting of propane-1,2-diol having a phosphate group at the 1-position. It derives from a propane-1,2-diol. It is a conjugate acid of a 2-hydroxypropyl phosphate(2-).


Input: CC(C)[C@@]1(C)N=C(C2=NC3=CC=CC=C3C=C2C(=O)[O-])NC1=O;[NH4+]

Output: The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazaquin with 1 mol eq. of ammonia. It contains a (R)-imazaquin(1-). It is an enantiomer of a (S)-imazaquin-ammonium.


Output: The molecule is a member of the class of phenazines carrying methyl, amino and dimethylamino substituents at positions 2, 3 and 7 respectively. The free base of neutral red, which acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has a role as a dye, an acid-base indicator and a two-colour indicator. It is a member of phenazines, a tertiary amino compound, a primary amino compound and an aromatic amine. It is a conjugate base of a neutral red(1+).


Input: CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O

Output: The molecule is an 8 amino acid oligopeptide fragment of kinetensin lacking the C-terminal L-leucine residue. It has a role as a histamine releasing agent and a human metabolite. It is a conjugate base of a kinetensin (1-8)(2+).


Output: The molecule is a quinolinemonocarboxylic acid having the carboxy group at the 2-position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a quinaldate.


Output: The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion.


Input: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

Output: The molecule is a polyprenyl glycosyl phosphate having alpha-D-galactopyranose as the glycosyl fragment. It is a conjugate acid of an alpha-D-galactosyl undecaprenyl diphosphate(2-).


Output: The molecule is a methylcatechol that is benzene substituted by hydroxy, hydroxy, (3E)-penta-1,3-dien-1-yl, methyl and methoxy groups at positions 1, 2, 3, 4 and 5, respectively. It is an iron(III)-reducing natural product isolated from the ascomycota Trichoderma harzianum. It has a role as a fungal metabolite. It is a member of methoxybenzenes, a methylcatechol, a polyketide and an olefinic compound.


Input: CC/C=C\C[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)C/C=C\CCC(=O)O

Output: The molecule is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.


Input: C[C@@H]1O[C@@H](OCCCCC(=O)[O-])[C@H](O)C[C@H]1O

Output: The molecule is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#9. The conjugate base of oscr#9 and the major species at pH 7.3. It is a conjugate base of an oscr#9.


Output: The molecule is a quinolinemonocarboxylate that is the conjugate base of quinaldic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a quinaldic acid.


Input: NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1

Output: The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyadenosine 5'-monophosphate (dAMP). It has a role as a human metabolite and a fundamental metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyadenosine 5'-monophosphate.


Input: CC[C@@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-]

Output: The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate.


Input: C/C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23

Output: The molecule is a pyrrolizine alkaloid that is senecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a primary alcohol, a pyrrolizine alkaloid, a tertiary alcohol and a tertiary amine oxide. It derives from an usaramine.


Input: C[C@H](N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: The molecule is a 3-aminobutyryl-CoA having that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid. It is a conjugate acid of a L-3-aminobutanoyl-CoA(3-).


Input: O=C1OC2(C3=CC=C(N=C=S)C=C13)C1=CC(Br)=C(O)C(Br)=C1OC1=C2C=C(Br)C(O)=C1Br

Output: The molecule is the 2',4',5',7'-tetrabromo-5-isothiocyanato derivative of fluorescein; exhibits phosphorescence with an emission maximum at ~680 nm. It is an organobromine compound, a fluorescein and an isothiocyanate.


Input: NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC1=CC=C2C=CC=CC2=C1

Output: The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.


Output: The molecule is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an amino group at position 2. It has a role as a carcinogenic agent.


Input: NCCS(=O)O

Output: The molecule is an aminosulfinic acid comprising ethylamine having the sulfo group at the 2-position. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a hypotaurine(1-). It is a tautomer of a hypotaurine zwitterion.


Input: CC(=O)NCCCC(=O)O

Output: The molecule is an N-acyl-gamma-aminobutyric acid resulting from the monoacetylation of the nitrogen of GABA. It has a role as a metabolite. It is a N-acyl-gamma-aminobutyric acid and a member of acetamides. It is a conjugate acid of a 4-acetamidobutanoate.


Output: The molecule is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a carboxy function at C-6 and a methyl group at C-2. It is a monocarboxylic acid, a quinoxaline derivative and an aromatic carboxylic acid.


Input: CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)O

Output: The molecule is an organooxygen compound. It is functionally related to a tetracarboxylic acid.


Input: C[C@H](CN)OP(=O)(O)O

Output: The molecule is a 1-aminopropan-2-yl phosphate. It is a conjugate acid of a (R)-1-ammoniopropan-2-yl phosphate(1-). It is an enantiomer of a (S)-1-aminopropan-2-yl phosphate.


Input: CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: The molecule is a 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxypentanoic acid. It is a 3-hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a (S)-3-hydroxypentanoic acid. It is a conjugate acid of a (S)-3-hydroxypentanoyl-CoA(4-).


Output: The molecule is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is a heparin decasaccharide, an amino decasaccharide and an oligosaccharide sulfate.


Input: CC(=O)N[C@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]

Output: The molecule is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetylmuramic acid 6-phosphate. It is an organophosphate oxoanion, a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a N-acetylmuramic acid 6-phosphate.


Input: CC1=NC(C2=CC=C(C3=CC=C(C(=O)N4CCC5=CC6=C(C=C54)C4(CCN(C)CC4)CO6)C=C3)C(C)=C2)=NO1

Output: The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has a role as a serotonergic antagonist. It is an organic heterotetracyclic compound, an azaspiro compound, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a SB 224289(1+).


Input: CC/C=C\CC(/C=C/C=C\CCCCCCCC(=O)O)OO

Output: The molecule is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,15Z)-octadecatrienoic acid which is substituted at position 13 by a hydroperoxy group. It is a conjugate acid of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate.


Input: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C

Output: The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.


Input: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(O)=C(C)C(C)=C1O

Output: The molecule is a polyprenylhydroquinone that is 2,3-dimethylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a member of hydroquinones and a polyprenylhydroquinone.


Input: CC[C@H](O)CC(=O)O

Output: The molecule is a 3-hydroxypentanoic acid in which the chiral centre at position 3 has S-configuration. It is a conjugate acid of a (S)-3-hydroxypentanoate. It is an enantiomer of a (R)-3-hydroxypentanoic acid.


Input: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC=O)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C

Output: The molecule is a steroid alkaloid that is 5alpha-pregn-2-ene-4-one substituted by a N-formylamino group at position 3 and a N,N-dimethylamino group at position 20. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antiplasmodial drug. It is a steroid alkaloid, a member of formamides and an enone. It derives from a hydride of a 5alpha-pregnane.


Input: COC1=C(C(C)C)C=C(O)C2=C1CC[C@H]1C(C)(C)C(=O)CC[C@]21C

Output: The molecule is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3, 11 and 14 respectively by oxo, hydroxy and methoxy groups. It is found in Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an abietane diterpenoid, a member of phenols, an aromatic ether, a cyclic ketone and a carbotricyclic compound.


Input: O=C1C(C2=C3C(=NC4=CC=CC=C34)/C(=C\C3=CC=C(O)C=C3)C2=O)=C2C(=NC3=CC=CC=C23)/C1=C\C1=CC=C(O)C=C1

Output: The molecule is a ring assembly obtained by 1,1'-coupling of two molecules of (3E)-3-[(4-hydroxyphenyl)methylidene]cyclopenta[b]indol-2(3H)-one. A UV-screening molecule produced by many strains of cyanobacteria. It has a role as a biological pigment, a bacterial metabolite and an ultraviolet filter. It is an organic heterotricyclic compound, a polyphenol, an enone, an organonitrogen heterocyclic compound and a ring assembly.


Input: OC1=CC=C(C2=CN3C(O)=C(CC4=CC=CC=C4)N=C3C(CC3=CC=CC=C3)=N2)C=C1

Output: The molecule is a member of phenols and an imidazopyrazine. It has a role as a luciferin. It derives from a hydride of an imidazo[1,2-a]pyrazine.


Input: C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C

Output: The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an R-hydroxy group at position 13. It has a role as an antineoplastic agent, a plant metabolite and an antibacterial agent. It is a labdane diterpenoid and a tertiary alcohol.


Output: The molecule is an optically active form of prolinium having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a L-proline. It is an enantiomer of a D-prolinium.


Output: The molecule is a macrodiolide that is isolated from several bacteria including Streptomyces violaceoniger and other soil actinomycetes. It has a role as a bacterial metabolite, an antifungal agent and an autophagy inhibitor. It is a lactol, a monosaccharide derivative and a macrodiolide.


Input: CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO

Output: The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at C-7 and C-13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 atom. It is a labdane diterpenoid, a primary alcohol and a member of octahydronaphthalenes.


Output: The molecule is a platinum coordination entity that is a commonly used chemothrepeutic drug for treatment of colorectal cancer. It has a role as an antineoplastic agent and a mutagen.


Input: CC1=CC=C(S(=O)(=O)OC2=CC=C(N=NC3=C(C)NN(C4=CC=C(Cl)C=C4S(=O)(=O)[O-])C3=O)C=C2)C=C1;[Na+]

Output: The molecule is an organic sodium salt that is the monosodium salt of 5-chloro-2-[5-hydroxy-3-methyl-4-({4-[(4-methylbenzene-1-sulfonyl)oxy]phenyl}diazenyl)-1H-pyrazol-1-yl]benzene-1-sulfonic acid. It has a role as a histological dye. It contains a Milling yellow 3G(1-).


Output: The molecule is a polysaccharide with molecular formula C129H211N9O97S consisting of NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal3S(b1-4)GlcNAc(b1-4)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc. It is a polysaccharide, a member of N-acetylneuraminic acids and a polysaccharide sulfate.


Input: CCCCC/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\CCCC(=O)O

Output: The molecule is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has a role as a human xenobiotic metabolite, a marine xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a conjugate acid of an (8R,9S)-EET(1-). It is an enantiomer of an (8S,9R)-EET.


Output: The molecule is a lipid A derivative comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying two additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying groups. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a (beta-L-Ara4N)2-(KDO)2-lipid A(2-).


Output: The molecule is an acetate ester obtained by the formal condensation of hydroxy group of sinapoyl aldehyde with acetic acid. It is a dimethoxybenzene, a member of cinnamaldehydes and a member of phenyl acetates. It derives from an (E)-sinapaldehyde.


Output: The molecule is a dipeptide formed from L-proline and L-alanine residues. It has a role as a metabolite. It is a tautomer of a Pro-Ala zwitterion.


Input: C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)[C@@H]4C(=O)OC)C(C)=C(C=C4N=C(C=C1[N-]2)C(C=O)=C4CC)[N-]5)[C@@H](CCC(=O)[O-])[C@@H]3C;[Mg+2]

Output: The molecule is a cyclic tetrapyrrole anion that is the conjugate base of chlorophyllide b, arising from deprotonation of the carboxy group. It is a cyclic tetrapyrrole anion and a monocarboxylic acid anion. It is a conjugate base of a chlorophyllide b. It is a conjugate acid of a chlorophyllide b(2-).


Input: CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O

Output: The molecule is a santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9. It has a role as a plant metabolite. It is a botanical anti-fungal agent and a santonin.


Input: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)O

Output: The molecule is a very long-chain omega-6 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 18, 21, 24, 27 and 30 (the 18Z,21Z,24Z,27Z,30Z-isomer). It is a hexatriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate.


Input: CC(C)CCCCC(=O)C1C(=O)OC[C@H]1COP(=O)(O)O

Output: The molecule is a butan-4-olide that is (5-oxooxolan-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has a role as a bacterial metabolite. It is a monoalkyl phosphate, a butan-4-olide and a beta-ketoester. It is a conjugate acid of a [(3S)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl phosphate(2-).


Input: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC

Output: The molecule is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is also hexadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycerol-3-phosphate.


Input: NP(O)O

Output: The molecule is a derivative of phosphorous acid in which one of the acidic hydroxy groups has been replaced by amino.


Input: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=CC3[N+](=O)[O-]

Output: The molecule is a sprioketal resulting from the formal condensation of the 2'- and 3'- hydroxy groups of ATP with picric acid. It has a role as an antagonist. It is a C-nitro compound and a spiroketal. It derives from an ATP, a picric acid and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. It is a conjugate acid of a TNP-ATP(5-).


Input: COC1=CC(C(=O)O)=CC(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1O

Output: The molecule is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid in which the polyprenyl component is specified as heptaprenyl. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate.


Input: CC[C@H]1C[C@H]2CN3CCC4=C(NC5=CC=CC=C45)[C@](C(=O)OC)(C2)[C@H]13

Output: The molecule is a monoterpenoid indole alkaloid with formula C21H26N2O2. It is isolated from the flowering plant genus, Tabernaemontana. It has a role as an antileishmanial agent, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester, an organic heteropentacyclic compound and an alkaloid ester. It is a conjugate base of a (-)-coronaridine(1+).


Input: COC1=CC2=C(C[C@H]([C@@]3(C)CO3)O2)C2=C1C(=O)C1=CC=CC(O)=C1O2

Output: The molecule is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by a hydroxy group at position 10, a methoxy group at position 5 nad a 2-methyloxiran-2-yl group at position 2. It has a role as a plant metabolite and an antineoplastic agent. It is a member of xanthones, an organic heterotetracyclic compound and an epoxide.


Input: CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O

Output: The molecule is prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has a role as an oxytocic and an abortifacient. It derives from a prostaglandin F2alpha. It is a conjugate acid of a carboprost(1-).


Input: NC(N)=[NH+]CC(=O)[O-]

Output: The molecule is zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoacetic acid.


Input: C[C@@H]1O[C@@H](OCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O

Output: The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#17-CoA; major species at pH 7.3. It is a conjugate base of an oscr#17-CoA.


Input: C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O

Output: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#22, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#22.


Input: C=C1C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC2=C(Br)NC3=CC=CC=C23)C(=O)N[C@@H](C2=CC=C(O)C=C2)CC(=O)O[C@@H](C)C[C@@H](C)C1O

Output: The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.


Input: CCCOC1=CC=C2C(=C1)C1=C3C(=O)NCC3=C3C4=CC=CC=C4N4C3=C1N2[C@H]1C[C@](O)(C(=O)OC)[C@]4(C)O1

Output: The molecule is an organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal, a tertiary alcohol and an indolocarbazole.


Input: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

Output: The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA.


Output: The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at positions 3 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-hydroxy-5-methyl-1-naphthoic acid.


Input: COC1=CC(C)=C2C(=O)C3=C(O)C(Cl)=C(OC)C(Cl)=C3OC2=C1

Output: The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at positions 1, chloro groups at positions 2 and 4, methoxy groups at positions 3 and 6 and a methyl group at position 8. It has a role as a fungal metabolite. It is a member of xanthones, a polyphenol, an aromatic ether and an organochlorine compound.


Output: The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


Input: CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)[O-]

Output: The molecule is a oxo fatty acid anion that is the conjugate base of 12-oxo-ETE, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 12-oxo-ETE.


Output: The molecule is a monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid. It is a conjugate base of a ferulic acid.


Input: CSCCCCCCCCN=C=S

Output: The molecule is an isothiocyanate that is octane in which two of the terminal methyl hydrogens at positions 1 and 8 have been replaced by isothiocyanato and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate and a methyl sulfide. It derives from a hydride of an octane.


Input: CC(C)(C)[Si](C)(C)Cl

Output: The molecule is a silyl chloride consisting of a central silicon atom covalently bound to one chloro, one tert-butyl and two methyl groups. tert-Butyldimethylsilyl chloride is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent.


Input: C=CCS(=O)C[C@H](N)C(=O)O

Output: The molecule is an L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group. It has a role as a plant metabolite, an antioxidant, a cardioprotective agent, a neuroprotective agent and an antimicrobial agent. It is a non-proteinogenic alpha-amino acid, a L-cysteine derivative, a L-alanine derivative, a sulfoxide and an olefinic compound. It is a tautomer of an alliin zwitterion.


Input: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC

Output: The molecule is a 2,3-diacyl-sn-glycerol where oleoyl and linoleoyl form the 2- and 3-acyl groups respectively. It is a 1-linoleoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-2-oleoyl-sn-glycerol.


Input: CCCCCCCCCCO

Output: The molecule is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. It has a role as a metabolite and a protic solvent. It is a primary alcohol and a fatty alcohol.


Input: C=C(C[C@H](N)C(=O)O)C(=O)O

Output: The molecule is the L-enantiomer of 4-methyleneglutamic acid. It is a non-proteinogenic L-alpha-amino acid and a 4-methyleneglutamic acid. It is a conjugate acid of a 4-methylene-L-glutamate(1-). It is an enantiomer of a 4-methylene-D-glutamic acid.


Input: C[C@@H]1N[C@@H]2CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O[C@H]1CC2)N[C@H]3C

Output: The molecule is an alkaloid that forms a major component of the papaya leaves and has been shown to exhibit cardiovascular effects. It has a role as a plant metabolite and a cardiovascular drug. It is an alkaloid and a macrodiolide.


Input: CCC1C/C(=C\C2=CC=CN=C2)C(=O)/C(=C/C2=CC=CN=C2)C1

Output: The molecule is a cyclic ketone that is 4-ethylcyclohexanone which is substituted by pyridin-3-ylmethylene groups at positions 2 and 6. It is a potent small molecule stimulator of steroid receptor coactivators (SRCs). MCB-613 increases SRCs' interactions with other coactivators and markedly induces ER stress coupled to the generation of reactive oxygen species. Since cancer cells overexpress SRCs and rely on them for growth, MCB-613 can be used to selectively induce excessive stress in cancer cells. It has a role as a steroid receptor coactivator stimulator and an antineoplastic agent. It is a cyclic ketone, an enone and a member of pyridines.


Input: CC(C)[C@@H](Br)C(=O)NC(N)=O

Output: The molecule is a 2-bromo-N-carbamoyl-3-methylbutanamide that has R configuration. It is an enantiomer of a (S)-bromisoval.


Output: The molecule is a sesquiterpene that is 2-methyl-2-heptene in which one of the hydrogens at position 6 is substituted by a p-tolyl group.


Input: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@H]45

Output: The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and antineoplastic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a tetrol and a secondary alpha-hydroxy ketone.


Input: C#CCCCC[C@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(N)=O)C(C)C)C(C)C)C(C)C

Output: The molecule is a lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl and N-methyl-L-valine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has a role as a metabolite and an antimalarial. It is a lipopeptide and a terminal acetylenic compound.


Input: COC1=CC(/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

Output: The molecule is a secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-sinapic acid. It has a role as a plant metabolite. It is a secondary amino compound, a polyphenol, an aromatic ether, an enamide and a secondary carboxamide. It derives from a spermidine and a trans-sinapic acid. It is a conjugate base of a N(1),N(8)-bis(sinapoyl)-spermidine(1+).


Input: COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C

Output: The molecule is a dipeptide composed of N-(3,3-dimethylbutyl)-L-aspartic acid and methyl L-phenylalanate units joined by a peptide linkage. It has a role as an environmental contaminant, a xenobiotic and a sweetening agent.


Input: COC1=CC=C2C(=C1)C(CC(=O)O)=CN2C(=O)C1=CC=C(Cl)C=C1

Output: The molecule is indole-3-acetic acid substituted on nitrogen with a 4-chlorobenzoyl group and at C-5 by a methoxy group. It is a member of indole-3-acetic acids, a N-acylindole and a member of monochlorobenzenes.


Output: The molecule is a monoterpene that is bicyclo[2.2.1]heptane substituted by methy groups at positions 1, 3 and 3. It is a monoterpene, a terpenoid fundamental parent and a carbobicyclic compound.


Input: CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)C=C(OC)C(C)=C1C

Output: The molecule is a medication used to treat severe psoriasis. It is a synthetic aromatic retinoid. The mechanism of action of it is now used to treat T-cell lymphomas. It also appears to inhibit NADH oxidase activity.


Input: O=C(O)[C@@H](O)CO

Output: The molecule is an optically active form of glyceric acid having L-configuration. It is a glyceric acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a D-glyceric acid.


Input: CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS

Output: The molecule is pantetheine 4'-phosphate with D (R) configuration at the 2' position. It has a role as a prosthetic group. It is a conjugate acid of a D-pantetheine 4'-phosphate(2-).


Input: C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12

Output: The molecule is an androstanoid with a 5beta-configuration formed by reduction across the C4-C5 double bond of epitestosterone. It has a role as a human xenobiotic metabolite. It is a 17alpha-hydroxy steroid, an androstanoid and a 3-oxo-5beta-steroid.


Input: CC1=C(CCC(=O)[O-])C2=CC3=C(CCC(=O)[O-])C(C)=C(C=C4N=C(C=C5[N-]C(=CC1=N2)C(C)=C5C(C)S)C(C)=C4C(C)S)[N-]3;[Fe]

Output: The molecule is the cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3. It has a role as a cofactor. It is a conjugate base of a ferroheme c.


Input: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]

Output: The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of pentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a pentacosanoic acid.


Output: The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.


Output: The molecule is an arenesulfonate oxoanion that is the conjugate base of toluene-4-sulfonic acid. It is a conjugate base of a toluene-4-sulfonic acid.


Input: CC(C)[C@@]1(C)N=C(C2=NC=CC=C2C(=O)[O-])NC1=O;CC(C)[NH3+]

Output: The molecule is an organoammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapyr with isopropylamine. It contains an isopropylaminium and a (R)-imazapyr(1-). It is an enantiomer of a (S)-imazapyr-isopropylammonium.


Input: CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C[C@@H](O)[C@@]2(O)C[C@@H](OS(=O)(=O)[O-])CC[C@]12CO3;[Na+]

Output: The molecule is an organic sodium salt that is monosodium salt of eurysterol B sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antineoplastic agent and an antifungal agent. It contains a eurysterol B(1-). It derives from a hydride of a 5alpha-cholestane.


Output: The molecule is an isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants. It has a role as a plant metabolite.


Input: [Br-];[Na+]

Output: The molecule is an inorganic sodium salt having bromide as the counterion. It is a bromide salt and an inorganic sodium salt.


Input: CN=C1C=CC2=[NH+]C3=CC=C(N)C=C3SC2=C1;[Cl-]

Output: The molecule is an organic chloride salt having 3-amino-7-(methylamino)phenothiazin-5-ium as the counterion. It has a role as a fluorochrome and a histological dye. It contains a 3-amino-7-(methylamino)phenothiazin-5-ium.


Input: C[C@H]1[C@@H](OS(=O)(=O)[O-])C[C@@H]2C[C@H]([C@@H](O)C3=CC(=O)NC(=O)N3)NC3=[N+]2[C@@H]1CN3

Output: The molecule is a zwitterion resulting from the transfer of a proton from the sulfooxy group to one of the nitrogens of the guanidine group of cylindrospermopsin. It has a role as a cyanotoxin. It is a tautomer of a cylindrospermopsin.


Input: NC1=NC=CC(C2=C(C3=CC=C(F)C=C3)N=CN2C2CCCCC2)=N1;[H+];[H+]

Output: The molecule is an ammonium ion resulting from the addition of two protons to the free base of PF-670462. It is a conjugate acid of a PF-670462 free base.


Input: COC(=O)CC1CC2=CC3=C(C4=C(OC)C=C(O)C5=C(O)C6=C(C=C45)CC(CC(=O)OC)OC6=O)C(OC)=CC(O)=C3C(O)=C2C(=O)O1

Output: The molecule is a binaphthopyran resulting from the formal oxidative dimerisation at position 6 of two molecules of methyl (9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydro-1H-naphtho[2,3-c]pyran-3-yl)acetate. It is a binaphthopyran, a methyl ester, a polyketide, a ring assembly, an aromatic ether and a member of phenols.


Input: [NH3+][C@@H](CNC(=O)C[C@@](O)(CC(=O)NCCNC(=O)CCC(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]

Output: The molecule is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the amino group of staphyloferrin B; major species at pH 7.3. It is a conjugate base of a staphyloferrin B.


Output: The molecule is a fenchone that has (1R,4S)-stereochemistry. It is a constituent of the essential oils obtained from fennel. It has a role as a plant metabolite. It is an enantiomer of a (1S,4R)-fenchone.


Input: COC1=CC([C@@H](O)[C@H](CO)OC2=C(OC)C=C([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4C3=CC(OC)=C(O[C@@H](CO)[C@H](O)C4=CC=CC(O)=C4OC)C(OC)=C3)C=C2OC)=CC=C1O

Output: The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a neolignan and a member of phenols.


Input: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)[O-]

Output: The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin D1.


Input: OC1=CC(O)=C2C(=C1)O[C@@]1(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C4C(=C3[C@@H]2[C@H]1O)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@H]4C1=C(O)C=C(O)C2=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C2

Output: The molecule is a proanthocyanidin found in Cinnamomum cassia. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.


Input: CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: The molecule is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-nonenoic acid. It is a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-nonenoyl-CoA(4-).


Input: CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12

Output: The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 3, 15 and 22 respectively (the (3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a triol and a pentacyclic triterpenoid.


Output: The molecule is an aldoxime resulting from the formal condensation of the aldehyde moiety of indol-3-ylacetaldehyde with hydroxylamine. It is a member of indoles and an aldoxime.


Input: O=C(CO)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO

Output: The molecule is an Osmotic Laxative. The mechanism of action of it is by means of Stimulation Large Intestine Fluid/Electrolyte Secretion.


Input: COC1=CC=C(C2=C(O)C3=C(OC)C4=C(OC(C)(C)C=C4)C(CC=C(C)C)=C3OC2=O)C=C1

Output: The molecule is a hydroxycoumarin that is 2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one substituted by a hydroxy group at position 4, a methoxy group at position 5, 4-methoxyphenyl group at position 3 and two methyl groups at position 8 respectively. It has a role as a plant metabolite and an antiprotozoal drug. It is a hydroxycoumarin and a monomethoxybenzene.


Input: CC1=CC(NC2=NC(C3=CC=CC=C3)=NC3=CC=CC=C23)=NN1

Output: The molecule is a member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of quinazolines, a member of pyrazoles, a secondary amino compound and an aromatic amine.


Input: C=C(C)[C@@H]1CCC(CO)=C[C@H]1C1=C(O)C=C(CCCCC)C=C1O

Output: The molecule is a hydroxy-cannabidiol that is cannabidiol in which the methyl group that is attached to the double bond of the cyclohexene ring has been oxidised to the corresponding hydroxymethyl group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP2C19. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a primary alcohol.


Output: The molecule is a branched amino oligosaccharide that is a heptadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear heptasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.


Input: O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-];[K+];[K+];[K+]

Output: The molecule is the anhydrous form of the tripotassium salt of citric acid. It has a role as a diuretic. It contains a citrate(3-).


Input: O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1;[Na+]

Output: The molecule is an organic salt that is the monosodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.


Output: The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of (6E)-8-methylnon-6-enoic acid with the benzylic hydroxy group of vanillyl alcohol. A non-pungent analogue of capsaicin with a similar biological profile. It has a role as a plant metabolite, a hypoglycemic agent, an anti-allergic agent, an antioxidant, an angiogenesis inhibitor, an anti-inflammatory agent and a capsaicin receptor agonist. It is a carboxylic ester, a monomethoxybenzene and a member of phenols. It derives from a vanillyl alcohol.


Input: [NH3+]C(CSSCC([NH3+])C(=O)[O-])C(=O)[O-]

Output: The molecule is an amino acid zwitterion that is the tautomer of cystine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a cystine.


Input: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC

Output: The molecule is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and dodecanoyl respectively.


Input: CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C1OC1C/C=C\CCC(=O)O

Output: The molecule is a polyunsaturated fatty acid that is (4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 7 and 8 as well as a hydroxy substituent at the 17S-position. It is an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate.


Input: NCCCNCCCNCCCN

Output: The molecule is a polyazaalkane consisting of a 13-membered straight chain alkane with aza-groups at the 1-, 5-, 9- and 13-positions. It is a polyazaalkane and a tetramine. It is a conjugate base of a 3,3,3-tetraminium(4+).


Input: COC1=CC=C(O)C([C@@H]2CC(=O)C3=C(O)C(C)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)=C3O2)=C1

Output: The molecule is a flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5 and 2', a methoxy group at position 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against alpha-glucosidase and aldose reductase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavanone, a monomethoxyflavanone, a flavanone glycoside and a monosaccharide derivative.


Input: C[C@](O)(CCCCCCCCCCCCC1=CC=CC=C1)C[C@]1(C)OC(=O)C[C@@H]1O

Output: The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a diol and a butan-4-olide.


Input: CCCCCC(=O)[O-];[Na+]

Output: The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of hexanoic acid by a sodium ion. It has a role as a human metabolite. It contains a hexanoate.


Input: CN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

Output: The molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide and an organoiodine compound.


Output: The molecule is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2-oxopropyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a hexaketide, a member of isocoumarins, a methyl ketone and a member of phenols.


Output: The molecule is an amino aldehyde that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 3, and 4 by formyl, methyl, and oxo groups, respectively. It is an aromatic ketone, a cyclic ketone, a member of quinolines and an amino aldehyde.


Output: The molecule is an ammonium ion that is the conjugate acid of cysteamine; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cysteamine.


Input: COC1=CC=C(C[C@H]2[NH2+]CCC3=CC(OC)=C(OC)C=C32)C=C1OC

Output: The molecule is an organic cation that is the conjugate acid of (R)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrahydropapaverine.


Input: CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)[O-])OO

Output: The molecule is conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 13(S)-HPODE. It is an enantiomer of a 13(R)-HPODE(1-).


Output: The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate. It has a role as a xenobiotic.


Input: CC/C=C\C/C=C\C/C=C\C/C=C\CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA(4-).


Input: CC[C@H](NC(=O)CCC(=O)C(=O)O)C(=O)NCC(=O)O

Output: The molecule is a dipeptide that is N-[(2S)-2-aminobutanoyl]glycine in which the terminal amino group has been acylated by formal condensation of the 5-carboxy group of 2-oxopentanedioic acid. It is a dipeptide, a secondary carboxamide and an oxo dicarboxylic acid. It is a conjugate acid of a N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine(2-).


Input: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O

Output: The molecule is a C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an omega-6 fatty acid and a linolenic acid. It is a conjugate acid of a gamma-linolenate.


Input: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-).


Input: CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

Output: The molecule is a phosphatidylcholine 12:0 in which both acyl groups are specified as hexanoyl. It has a role as a surfactant. It derives from a hexanoic acid.


Input: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-];[Na+];[Na+]

Output: The molecule is an organic sodium salt that is the disodium salt of betamethasone phosphate. It is an organic sodium salt and a tertiary alpha-hydroxy ketone. It contains a betamethasone phosphate(2-).


Input: CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)[O-];CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)[O-];[Ca+2]

Output: The molecule is an organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio. It contains an atorvastatin(1-).


Input: OC1=CC(O)=C(OC2=CC(O)=CC(O)=C2OC2=CC(O)=CC(O)=C2C2=C(O)C=C(O)C=C2O)C(O)=C1

Output: The molecule is a phlorotannin that consists of biphenyl-2,2',4,4',6-pentol substituted by a 2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy substituent at position 6'. Isolated from the marine brown alga Ecklonia cava, it exhibits anti-allergic, antioxidant and hypoglycemic activities. It has a role as a metabolite, an antioxidant, an anti-allergic agent and a hypoglycemic agent. It is a phlorotannin and an aromatic ether. It derives from a phloroglucinol.


Input: O=S([O-])S(=O)(=O)[O-];[Na+];[Na+]

Output: The molecule is an inorganic sodium salt composed of sodium and disulfite ions in a 2:1 ratio. It has a role as a food antioxidant. It contains a disulfite.


Input: O=C1C(I)=CC2=C(C3=CC=CC=C3C(=O)[O-])C3C=C(I)C([O-])=C(I)C3OC2=C1I

Output: The molecule is a benzoate obtained by deprotonation of the carboxy and phenol groups of erythrosin. It is a member of benzoates and a phenolate anion. It is a conjugate base of an erythrosin.


Input: COC1=CC(/C=C/C(=O)OC[C@H]2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC(OC)=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(OC)=C5)OC4=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

Output: The molecule is a glycosyloxyflavone that is tricin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively. It has a role as a metabolite. It is a cinnamate ester, a monohydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and a 3',5'-di-O-methyltricetin.


Output: The molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antineoplastic agent, an anticonvulsant, an analgesic, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is an aminobenzoic acid, a secondary amino compound and an organochlorine compound. It is a conjugate acid of a meclofenamic acid(1-).


Output: The molecule is a 1,3-oxazole compound having a beta-styryl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a member of 1,3-oxazoles and a gamma-lactone.


Input: CCCCN(CC)C1=NC(C)=NC2=C1C(C)=C(C)N2C1=C(C)C=C(C)C=C1C

Output: The molecule is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidin-4-amine which is substituted by methyl groups at positions 2, 5, and 6, by a mesityl group at position 7, and in which the amino substituent at position 4 has been substituted by ethyl and butyl groups. It is an antagonist of corticotropin-releasing factor 1 (CRF-1) receptors (Ki = 1 nM). It has a role as a corticotropin-releasing factor receptor antagonist. It is a pyrrolopyrimidine and a tertiary amino compound.


Input: CCCCCC/C=C\CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxyicosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxyicosenoyl-CoA(4-).


Input: CCC1=CC(S(=O)(=O)O)=C2C=C(C(C)C)C=CC=C12

Output: The molecule is a member of the class of azulenes carrying sulfo, ethyl and isopropyl substituents at positions 1, 3 and 7 respectively. Used (in the form of its sodium salt) for treatment of gastric ulcers. It has a role as an anti-ulcer drug and a thromboxane A2 antagonist. It is an arenesulfonic acid and a member of azulenes. It is a conjugate acid of an egualen(1-).


Input: C=C(C)[C@@H]1CCC(=C)[C@]2(OO)CC[C@H](C)[C@@H]2C1

Output: The molecule is a guaiane sesquiterpenoid that is guaia-10(15),11-diene substituted by a alpha-hydroperoxy group at position 1. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a guaiane sesquiterpenoid and a peroxol.


Input: COP(=O)([O-])OCC[NH+]=C(N)N

Output: The molecule is zwitterionic form of guanidinoethyl methyl phosphate arising from transfer of a proton from the phospho to the guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoethyl methyl phosphate.


Input: CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O

Output: The molecule is a L-cysteine derivative. It has a role as a mouse metabolite. It is a conjugate acid of a N-[(R)-pantothenoyl]-L-cysteinate.


Input: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(N)=O

Output: The molecule is this compound is not the conjugated base of CHEBI:59414 as the reducing end of of the sugar moiety is different


Output: The molecule is the acetic acid salt of cetrorelix. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has a role as a GnRH antagonist and an antineoplastic agent. It is an oligopeptide and an acetate salt. It contains a cetrorelix.


Input: C[C@@H](C(=O)O)C1=CC=C(C2CCCCC2)C2=CC=CC=C12

Output: The molecule is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is an enantiomer of a (S)-vedaprofen.


Input: O=S(=O)(O)CC(S)CS

Output: The molecule is an alkanesulfonic acid that is propane-1-sulfonic acid substituted by sulfanyl groups at positions 2 and 3. It is an alkanesulfonic acid and a dithiol.


Input: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O;O=C(O)/C=C\C(=O)O

Output: The molecule is the maleic acid salt of enalapril. It contains one molecule of maleic acid for each molecule of enalapril. Following oral administration, the ethyl ester group of enalapril is hydrolysed to afford the corresponding carboxylic acid, enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor. Enalapril is thus a prodrug for enalaprilat (which, unlike enalapril, is not absorbed by mouth), and its maleate is used in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a prodrug. It contains an enalapril.


Input: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)[O-])[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

Output: The molecule is a steroid acid anion resulting from the deprotonation of the carboxy group of 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid. The major species at pH 7.3. It is a 3beta-sterol, a pentacyclic triterpenoid, a member of phytosterols and a steroid acid anion. It is a conjugate base of a 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid. It derives from a hydride of a lanostane.


Input: CC1=CC(NC(=O)C2=C(O)C3=CC=CC=C3S(=O)(=O)N2C)=NO1

Output: The molecule is a monocarboxylic acid amide that is piroxicam in which the pyrid-2-yl group is replaced by a 5-methyl-1,2-oxazol-3-yl group. A non-steroidal anti-inflammatory drug, it was withdrawn from the market in the 1980s following its association with cases of Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug and an antirheumatic drug. It is a benzothiazine, a member of isoxazoles and a monocarboxylic acid amide.


Output: The molecule is a 4-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a nicotinic acid. It is a conjugate acid of a 1,4,5,6-tetrahydro-6-oxonicotinate.


Input: CCCCCCCCCCCC/C=C/[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCCCC

Output: The molecule is a glucosylceramide found in Penicillium commune. It has a role as a Penicillium metabolite. It is a beta-D-glucoside and a beta-D-glucosylceramide.


Input: CCCCCCCCCCCCCCCCCCCCC(=O)OC

Output: The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of henicosanoic acid with methanol. It has a role as a plant metabolite. It derives from a henicosanoic acid.


Input: CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)([O-])OP(=O)([O-])[O-])=C2C)C(N)=N1

Output: The molecule is dianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate. It is a conjugate base of a 2-(1-hydroxyethyl)thiamine diphosphate.


Output: The molecule is a pyrimidone that is uracil with a methyl group substituent at position 1. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.


Output: The molecule is an imidazolium ion that is the cation resulting from protonation at the 3-position of 1H-imidazole. It is a conjugate acid of a 1H-imidazole.


Output: The molecule is a lipopeptide that is isolated from Aspergillus aculeatus and exhibits antifungal activity. It has a role as an antifungal agent, an antimicrobial agent and an Aspergillus metabolite. It is a heterodetic cyclic peptide and a lipopeptide.


Input: COC1=CC(C2OC3=CC=C([C@H]4OC5=CC(O)=CC(O)=C5C(=O)[C@@H]4O)C=C3OC2CO)=CC=C1O

Output: The molecule is a flavonolignan isolated from Silybum marianum. It has a role as a plant metabolite. It is a flavonolignan, a polyphenol, a member of guaiacols and a secondary alpha-hydroxy ketone.


Input: O=C1NC2=NC=CN2C2=C1N=CN2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O

Output: The molecule is a nucleoside 3',5'-cyclic monophosphate analogue having imidazo[2,1-b]purin-4-one as the modified nucleobase. It is a nucleoside monophosphate analogue and an imidazopurine. It derives from a 3',5'-cyclic GMP.


Input: CC1(C)CC/C(=C\C2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

Output: The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of cyclopentanols, a tertiary alcohol and an olefinic compound.


Input: O=C(/C=C/C1=CC=C(O)C2=C1[C@@H](C(=O)O[C@H](CC1=CC=C(O)C(O)=C1)C(=O)O)[C@H](C1=CC=C(O)C(O)=C1)O2)O[C@H](CC1=CC=C(O)C(O)=C1)C(=O)O

Output: The molecule is a member of the class of 1-benzofurans that is an antioxidant and free radical scavenging compound extracted from S. miltiorrhiza It has a role as a plant metabolite, an anti-inflammatory agent, an antioxidant, a hypoglycemic agent, an osteogenesis regulator, an apoptosis inducer, a hepatoprotective agent, a neuroprotective agent, a cardioprotective agent, an autophagy inhibitor, an antidepressant and an antineoplastic agent. It is a polyphenol, a member of 1-benzofurans, an enoate ester, a dicarboxylic acid and a member of catechols.


Input: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C

Output: The molecule is a pentacyclic triterpenoid that is 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid bearing an oxo substituent at position 2, a hydroxy substituent at position 3 and two methyl groups at positions 9 and 13. An antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-alpha-induced NFkappaB activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 muM). It has a role as an antioxidant, an anti-inflammatory drug, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent, a Hsp90 inhibitor and a metabolite. It is a pentacyclic triterpenoid and a monocarboxylic acid.


Input: CCC(C)(C)N1C=C(C2=C(O)C(=O)C(C3=CN(C(C)(C)CC)C4=CC=CC=C34)=C(O)C2=O)C2=CC=CC=C21

Output: The molecule is a member of the class of dihydroxy-1,4-benzoquinones that is asterriquinone in which the double bonds in both of the N-(3-methylbut-1-en-3-yl) groups have been reduced to single bonds. It is a member of asterriquinones and a member of dihydroxy-1,4-benzoquinones.


Input: O=C(O)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1

Output: The molecule is a monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'. It has a role as a thyroid hormone, a human metabolite and an apoptosis inducer. It is an iodophenol, a 2-halophenol, a monocarboxylic acid and an aromatic ether.


Input: CC/C=C/CC(=O)O

Output: The molecule is a hexenoic acid with the double bond at position 3. It has a role as a plant metabolite.


Input: O=C(O)C1=C(O)[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)C(O)O[C@@H]2COS(=O)(=O)O)O1

Output: The molecule is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide derivative, an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and an enol.


Input: C=C[C@H]1[C@H](O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCC2=C1NC1=CC=CC=C21

Output: The molecule is conjugate acid of strictosidine aglycone arising from deprotonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a strictosidine aglycone.


Input: CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctadecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 3-hydroxyoctadecanoic acid. It is a conjugate acid of a 3-hydroxyoctadecanoyl-CoA(4-).


Input: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O

Output: The molecule is an amino tetrasaccharide that is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc in which the hydroxy group at position 4 of the beta-D-galactopyranosyl moiety has been glycosylated by an alpha-D-galactopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc.


Output: The molecule is a guanidinium ion. It is a conjugate acid of a guanidine and a carbamimidoylazanium.


Output: The molecule is an epoxy fatty acid consisting of octadecanoic (stearic) acid with a single epoxide located between positions 9 and 10. It has a role as a human metabolite. It is a conjugate acid of a 9,10-epoxyoctadecanoate.


Input: CC1=CN([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](N4C=C(C)C(=O)NC4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](N4C=C(C)C(=O)NC4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)C(=O)NC1=O

Output: The molecule is a single-stranded DNA oligonucleotide composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 5'-phosphate. It contains a dTMP 3'-end residue, a dTMP 5'-end residue and a thymidine 5'-monophosphate residue.


Input: OC[C@H](O)[C@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO

Output: The molecule is a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and an L-mannitol group joined in sequence by (1->6), (1->4) and (1->3) glycosidic linkages. It is an oligosaccharide and a tetrasaccharide.


Input: CC[C@@H](O)CO

Output: The molecule is a butane-1,2-diol of R-configuration. It is an enantiomer of a (S)-butane-1,2-diol. It derives from a hydride of a butane.


Output: The molecule is a member of the class of catechols that is catechol in which one of the hydrogens that is ortho to a hydroxy group has been replaced by an isopropyl group.


Input: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCC1=CC=CC=C1

Output: The molecule is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 7-phenylhexyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.


Input: CC/C=C\CC/C=C/CO

Output: The molecule is a primary allylic alcohol that is (2E,6Z)-nona-2,6-diene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a flavouring agent, a plant metabolite and a fragrance. It is an alkenyl alcohol, a volatile organic compound, a primary allylic alcohol and a medium-chain primary fatty alcohol.


Input: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

Output: The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).


Input: CCCCCCC/C=C/C=O

Output: The molecule is a dec-2-enal in which the olefinic double bond has E configuration. It has a role as an alarm pheromone, a nematicide and a mutagen.


Input: NC(O)C(=O)O

Output: The molecule is a hydroxy-amino acid that is glycine substituted by a hydroxy group at the alpha-position. It is a hydroxy-amino acid, a glycine derivative and a hemiaminal.


Input: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O

Output: The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides.


Input: O=C(CO)[C@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]

Output: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-L-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-L-tagatose 6-phosphate. It is an enantiomer of a keto-D-tagatose 6-phosphate(2-).


Input: CC(C)C1=CC2=C(C=C1O)[C@]13CCC[C@]4(C)CO[C@@H]1O[C@H]2C[C@@H]43

Output: The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a bridged compound and a cyclic ether.


Input: COC1=CC=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]3O)[C@H]2O)C=C1

Output: The molecule is a beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(2-).


Output: The molecule is an organic heterobicyclic compound that consists of (6R)-5-thia-1-azabicyclo[4.2.0]octane bearing an 8-keto substituent. The parent of the class of cephams. It is a natural product fundamental parent, a member of cephams and a saturated organic heterobicyclic parent.


Output: The molecule is an aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla. It has a role as a plant metabolite.


Input: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1;[Br-]

Output: The molecule is the organic bromide salt of a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidinino- and 16beta-N-methylpiperidinium substituents. It has a role as a nicotinic antagonist, a neuromuscular agent and a muscle relaxant. It is a quaternary ammonium salt and an organic bromide salt. It contains a vecuronium. It derives from a 5alpha-androstane.


Input: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC)[C@H]2[C@@H]1[C@@H]1O[C@@H]1[C@@]21C=C(C(=O)C2=CC=C(OC)C(O)=C2)C(=O)O1

Output: The molecule is an unusual iridoid monoterpenoid isolated from the leaves of Morinda citrifolia. It exhibits significant inhibition of UVB-induced Activator Protein-1 (AP-1) activity in cell cultures. It has a role as a metabolite and an AP-1 antagonist. It is an iridoid monoterpenoid, a beta-D-glucoside, a member of phenols, a gamma-lactone, an enone, an oxaspiro compound, an aromatic ether, an epoxide, an aromatic ketone and a methyl ester.


Input: CC(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)O)[C@H](O)[C@H]1S[C@@H](N2C=CC(=N)N(C)C2=O)[C@H](O)[C@H]1O;[Fe]

Output: The molecule is an iron(III) hydroxamate in which desferrialbomycin epsilon(3-) is complexed to iron(III). It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite.


Input: [NH3+]CCC(=O)N[C@@H](CC1=CN=CN1)C(=O)[O-]

Output: The molecule is zwitterionic form of carnosine. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine.


Output: The molecule is an inorganic ammonium salt composed of ammonium and thiosulfate ions in a 2:1 ratio. It is used in the leaching of gold and silver, as a fertilizer and as a photographic fixing salt. It has a role as a fertilizer, a herbicide safener, a bleaching agent and a reducing agent. It contains a thiosulfate(2-).


Input: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Output: The molecule is a cholestanoid that consists of cholesterol bearing an oxo substituent at position 7. It has a role as a neuroprotective agent. It is a 3beta-sterol, a cholestanoid, a 7-oxo steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


Input: CN1CCC[C@@H]2C3=CC=CC4=C3C(=CN4)C[C@H]21

Output: The molecule is an ergoline alkaloid obtained by selective methylation of the N-6 position of ergoline. It derives from a hydride of an ergoline.


Input: CC(C)C1=CC(/C=C(\C#N)C(=O)NCCCC2=CC=CC=C2)=CC(C(C)C)=C1O

Output: The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enoic acid with the amino group of 3-phenylpropylamine. It has a role as a vascular endothelial growth factor receptor antagonist. It is an enamide, a member of phenols, a nitrile, a monocarboxylic acid amide and a secondary carboxamide.


Input: CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO

Output: The molecule is a sphingoid that is the C17 analogue of sphingosine. It is an aminodiol and a sphingoid. It is a conjugate base of a C17 sphingosine(1+).


Input: OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C\C3=CC=C(O)C(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O

Output: The molecule is a stilbenoid that is cis-3,5,3',4'-tetrahydroxystilbene substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a cis-3,5,3',4'-tetrahydroxystilbene.


Input: CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C)C[C@H](C4=CC(=O)OC4)O[C@H](CC[C@]14CO4)[C@H]32

Output: The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone, a spiro-epoxide and an organic heterotricyclic compound.


Input: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCCCCCCCCCCCCCC

Output: The molecule is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as eicosanoyl. It is a conjugate base of a N-icosanoylsphingosine 1-phosphate.


Output: The molecule is a monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has a role as an antifungal agent, an antibacterial agent, an antiplasmodial drug, an antineoplastic agent and a plant metabolite. It is an enol, a cyclic ketone and a monoterpenoid. It derives from a hydride of a cyclohepta-1,3,5-triene.


Input: O=C(O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1

Output: The molecule is a ketoaldonic acid phosphate that is 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid carrying a monophosohate substituent at position 9. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-).


Input: C/C=C/C1=CC(OC)=C2O[C@@H](C3=CC=C(OC)C(OC)=C3)[C@H](C)C2=C1

Output: The molecule is a neolignan that is 5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran carrying additional 3,4-dimethoxyphenyl, methyl and methoxy substituents at positions 2, 3 and 7 respectively. It has a role as a plant metabolite and a fungal metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a ring assembly, an olefinic compound and a neolignan.


Input: O=C1CCC(CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)O1

Output: The molecule is a butan-4-olide that is 5-(3'-hydroxyphenyl)-gamma-valerolactone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue It has a role as a human urinary metabolite. It is a butan-4-olide and a beta-D-glucosiduronic acid.


Input: CCCCCC1=CC2=C(C([O-])=C1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2

Output: The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of Delta(9)-tetrahydrocannabinolic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a Delta(9)-tetrahydrocannabinolic acid.


Input: C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1

Output: The molecule is an optically active tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as an (R)-2-hydroxypropyl group at position 10.


Input: CC1=C[NH+]=CC2=CC=CC(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)=C12

Output: The molecule is a ammonium ion obtained by protonation of the secondary and quinoline nitrogens of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane. It is a conjugate acid of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane.


Input: CO[C@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O

Output: The molecule is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a steroid lactone, a lactol, a tertiary alcohol, a butenolide and a cyclic ether.


Input: CSCCCCCC[C@@H](C(=O)[O-])N(O)O

Output: The molecule is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxytetrahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-tetrahomomethionine.


Output: The molecule is a tRNA oligonucleotide comprised of a sequence of inosine, adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.


Output: The molecule is a sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage. It is a sialotetraosylceramide and an alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine. It contains a ->8)-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-yl group. It is a conjugate acid of a ganglioside GM1(1-).


Output: The molecule is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a tetrasaccharide derivative, an enol, an enone and a glycoside. It derives from a curcumin.


Input: O=S(=O)([O-])[O-];[Li+];[Li+]

Output: The molecule is a metal sulfate in which the counterion is lithium and the ratio of lithium to sulfate is 2:1. It has a role as an antidepressant. It contains a lithium(1+).


Input: CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCC1=CC=CC(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)=C1)C(=O)CC1=CNC2=CC=CC=C12

Output: The molecule is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic.


Input: CCN1C=C(C(=O)O)C(=O)C2=C(N)C(F)=C(NC3CCCCC3)C=C21

Output: The molecule is a quinolone that is 4-quinolone substituted at positions 1, 3, 5, 6 and 7 by ethyl, carboxy, amino, fluorine, and cyclohexylamino groups, respectively. It can directly bind to and block the transcription activity of the active forkhead box protein O1 (Foxo1), but not the Ser256-phosphorylated form. It induces cell death and growth arrest in Burkitt lymphoma cell lines at low concentrations. It has a role as a hypoglycemic agent, an anti-obesity agent, an autophagy inhibitor, an antineoplastic agent, an apoptosis inducer and a forkhead box protein O1 inhibitor. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a primary amino compound, a secondary amino compound and a tertiary amino compound.


Input: NC(=O)CNCCCCC(N)C(=O)O

Output: The molecule is a lysine derivative in which the N(epsilon) of the amino acid carries a carbamoylmethyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.


Input: CC1=CC=C(C(=O)NC2CC2)C=C1C1=CC=C(C(=O)NCC2CC2)C=C1

Output: The molecule is a dicarboxylic acid diamide obtained by condensation of the 3- and 4'-carboxy groups of 6-methyl[1,1'-biphenyl]-3,4'-dicarboxylic acid with cyclpropylamine and cyclpropylmethylamine respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of biphenyls, a dicarboxylic acid diamide, a member of benzamides and a member of cyclopropanes.


Input: C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O

Output: The molecule is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A34(1-).


Output: The molecule is an aromatic ketone that consists of benzene substituted by a pentanoyl group. It has a role as a volatile oil component and a plant metabolite.


Input: CC[N+](C)(C)C;[I-]

Output: The molecule is a quarternary ammonium salt whose basic unit comprises an ethyltrimethylammonium cation and an iodide anion. It is a quaternary ammonium salt and an iodide salt.


Input: [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-];[Na+]

Output: The molecule is an optically active form of monosodium glutamate having L-configuration. It has a role as a flavouring agent. It contains a L-glutamate(1-). It is an enantiomer of a monosodium D-glutamate.


Input: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O

Output: The molecule is a prostanoid that is prostaglandin E2 having inverted stereochemistry at the 8-position. It has a role as a rat metabolite, a bronchoconstrictor agent, a vasoconstrictor agent and a human metabolite. It is a cyclic ketone, a secondary alcohol, a prostanoid and a diol. It derives from a prostaglandin E2.


Output: The molecule is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


Input: CCC(=O)N(C1=CC=CC=C1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1

Output: The molecule is an Opioid Agonist. The mechanism of action of it is as a Full Opioid Agonist.


Input: C[C@H](/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@]4(O)[C@H](C)[C@@H](C)OC(=O)[C@@H]4[C@H]3C2=CO1)[C@@H](C)O

Output: The molecule is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has a role as a Chaetomium metabolite. It is a delta-lactone, an azaphilone, an enone, an organic heterotetracyclic compound, an organochlorine compound, a tertiary alcohol and a secondary alcohol.


Input: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]1O

Output: The molecule is an amino tetrasaccharide in which an N-acetylglucosamine residue is linked beta(1->6) to the residue at the reducing end of a linear chain of two galactose residues and an N-acetylglucosamine residue. It is an amino tetrasaccharide and a galactosamine oligosaccharide.


Input: C[C@@H]1CN(C2=CC(C3=NNC4=CC=C(OC5(C)CC5)C=C34)=NC=N2)C[C@H](C)O1

Output: The molecule is a member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of indazoles, a member of pyrimidines, a member of morpholines, a member of cyclopropanes, an aromatic ether and a tertiary amino compound.


Input: C[C@@H]1O[C@@H](OCCCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O

Output: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#10, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#10.


Input: CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N

Output: The molecule is an epoxy monocarboxylic acid, a dicarboxylic acid monoamide, a member of guanidines and a L-leucine derivative. It has a role as a protease inhibitor, an antimalarial and an antiparasitic agent.


Input: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1=O

Output: The molecule is a retinoid anion that is the conjugate base of 9-cis-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-oxoretinoic acid.


Input: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(CO)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O

Output: The molecule is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A15(2-) (diacid form).


Input: O=C1C=C(C2=CC=C(O)C=C2)OC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C(O)=C12

Output: The molecule is a C-glycosyl compound that is apigenin substituted at positions 6 and 8 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin.


Input: COC1=CC=C(C[C@H](C)NC[C@@H](O)C2=CC=C(O)C(NC=O)=C2)C=C1;COC1=CC=C(C[C@H](C)NC[C@@H](O)C2=CC=C(O)C(NC=O)=C2)C=C1;O=C(O)/C=C/C(=O)O

Output: The molecule is a fumarate salt prepared from (S,S)-formoterol by reaction of one molecule of fumaric acid for every two molecules of (S,S)-formoterol. It contains a (S,S)-formoterol(1+). It is an enantiomer of an arformoterol fumarate.


Output: The molecule is a monocarboxylic acid anion that is the conjugate base of N-cinnamoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a N-cinnamoylglycine.


Output: The molecule is an epoxide that is oxirane substituted by a methyl and a propyl group at positions 2 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


Input: CC(C)(COP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS

Output: The molecule is a thiol and a phosphopantetheine. It has a role as a cofactor. It is a conjugate acid of a pantetheine 4'-phosphate(2-).


Input: CCCCCCC(O)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

Output: The molecule is a long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 12-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 12-hydroxyoctadecanoyl-CoA.


Input: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O

Output: The molecule is an amino tetrasaccharide consisting of three alpha-D-acetaminoglucopyranose residues and a D-acetaminoglucose residue joined in sequence by (1->4) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.


Input: ClC1=CC=C(C(C2=CC=C(Cl)C=C2)N2C=C[N+](CC(OCC3=CC=C(Cl)C=C3Cl)C3=CC=C(Cl)C=C3Cl)=C2)C=C1

Output: The molecule is an imidazolium ion that is imidazolium cation substituted by a bis(4-chlorophenyl)methyl group at position 1 and a 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 3. It acts as an inhibitor of calmodulin, a calcium binding messenger protein. It has a role as an inhibitor.


Input: CCCCCCCCC/C=C(\O)C(=O)O

Output: The molecule is a hydroxy monounsaturated fatty acid that is dodec-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. A minor tautomer of 2-oxododecanoic acid. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a 2-hydroxydodec-2-enoate. It is a tautomer of a 2-oxododecanoic acid.


Input: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Output: The molecule is a 3-oxo-5alpha- steroid that is 5alpha-cholestane substituted by an oxo group at position 3. It has a role as a mammalian metabolite. It derives from a hydride of a 5alpha-cholestane.


Input: O=C([O-])CC[C@H](O)CC(=O)C(=O)[O-]

Output: The molecule is a 4-hydroxy-2-oxoheptanedioate obtained by deprotonation of both carboxy groups of (S)-4-hydroxy-2-oxoheptanedioic acid; major species at pH 7.3. It is a conjugate base of a (S)-4-hydroxy-2-oxoheptanedioic acid.


Input: CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

Output: The molecule is an amino trisaccharide comprising an N-acetyl beta-D-galactosaminyl residue flanked by two D-galactopyranose residues (one at the reducing end). It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.


Output: The molecule is a linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-galactosamine residues in a (2->6), (1->4) and (1->3) sequence. alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc in which the anomeric configuration of the GalNAc residue at the reducing end is beta. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide, a galactosamine oligosaccharide and an alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc.


Input: O=C([O-])C1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O;[K+];[K+];[OH-]

Output: The molecule is the compound of monopotassium clorazepate with potassium hydroxide. It is used for the management of anxiety disorders, for the short-term relief of anxiety, as adjunctive therapy in the management of epilepsy, and for the symptomatic relief of acute alcohol withdrawal. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It contains a clorazepate monopotassium.


Output: The molecule is an amino oligosaccharide that is a branched dodecasaccharide derivative comprising N-acetylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in human thyroglobulin. It is an amino oligosaccharide, a N-glycan derivative and a glucosamine oligosaccharide.


Input: O=CN[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O

Output: The molecule is a glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of N(alpha)-formyl-L-lysine. It is a glyco-amino acid, a fructosamine and a member of formamides.


Input: CC1=CC2=C(C(=O)C3=C(O)C=CC=C3O2)[C@@H](C(=O)O)[C@H]1O

Output: The molecule is a member of the class of xanthones that is 1,2-dihydro-9H-xanthen-9-one substituted by a carboxy group at position 1R, hydroxy groups at positions 2R and 8, and a methyl group at position 3. It has been isolated from the fungus Paecilomyces variotti. It has a role as a fungal metabolite. It is a monocarboxylic acid, a member of phenols, a secondary alcohol and a member of xanthones.