Input: COC1=CC2=C(C=C1OC)C1CC3=CC(OC)=C(OC)C=C3C(C2)N1

Output: The molecule is a racemate comprising equimolar amounts of (R,R)- and (S,S)-pavine. It has a role as a plant metabolite. It contains a (R,R)-pavine and a (S,S)-pavine. It is a conjugate base of a pavine(1+).


Output: The molecule is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has S configuration at position 1 and R configuration at position 4. It is an enantiomer of a (+)-camphene.


Input: COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)[C@H](O)C(=O)C[C@@H](C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24

Output: The molecule is a quassinoid that is the dihydro derivative of bruceanol D. Isolated from Brucea antidysenterica, it exhibits in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a triol, a methyl ester and a secondary alpha-hydroxy ketone.


Input: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCCC(=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#38. The conjugate base of oscr#38 and the major species at pH 7.3. It is a conjugate base of an oscr#38.


Input: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

Output: The molecule is a triglyceride having stearoyl (octadecanoyl) groups at positions 1 and 3 and a palmitoyl (hexadecanoyl) group at position 2. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite.


Input: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3C=CC(=N)N3CCO)CS[C@H]12)C1=CSC(N)=N1

Output: The molecule is a cephalosporin compound having [2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. A 4th generation broad-spectrum cephalosporin. It is a member of 1,3-thiazoles, a member of pyrazoles and a cephalosporin.


Input: NC(=O)O[C@@H]1[C@@H](O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](NC2=[NH+][C@@H]3C(=O)NC[C@@H](O)[C@H]3N2)O[C@@H]1CO

Output: The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups. It has a role as an antimicrobial agent. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin F.


Input: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCO

Output: The molecule is an omega-hydroxy fatty acid that is octacosanoic acid substituted by a hydroxy group at position 28. It derives from an octacosanoic acid.


Input: O=C1C(C2=CC=C(OS(=O)(=O)[O-])C=C2)=COC2=CC(O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12

Output: The molecule is the conjugate base of genistin 4',6''-disulfate. It derives from a genistein 7-O-beta-D-glucoside. It is a conjugate base of a genistin 4',6''-disulfate.


Input: C1=CC=C2C(=C1)C1=CC=CC3=CC=C4C=CC=C2C4=C31

Output: The molecule is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC. It has a role as a mutagen and a carcinogenic agent.


Input: C/C(=C\C(=O)N([O-])CCC[C@@H]1NC(=O)[C@H](CCCN([O-])C(=O)/C=C(\C)CCOC(=O)[C@@H](N)CCCN([O-])C(=O)/C=C(\C)CCO)NC1=O)CCO

Output: The molecule is a hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen B. It has a role as a siderophore. It is a conjugate base of a desferricoprogen B.


Input: N#CC1=NN(C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)C(N)=C1S(=O)(=O)C(F)(F)F

Output: The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfonyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a nitrile, a member of (trifluoromethyl)benzenes and a sulfone.


Input: O=S(=O)([O-])[O-]

Output: The molecule is a sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a sulfur oxoanion, a sulfur oxide, an inorganic anion and a divalent inorganic anion. It is a conjugate base of a hydrogensulfate.


Input: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC/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,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA.


Output: The molecule is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl group. It has a role as an epitope and a bacterial metabolite. It is a mycolic acid and an ultra-long-chain fatty acid. It is a conjugate base of a methoxy mycolate.


Input: CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O

Output: The molecule is a steroid saponin that is sitosterol attached to a 6-O-hexadecanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a fatty acid ester, a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a hexadecanoic acid and a sitosterol. It derives from a hydride of a stigmastane.


Input: CC(=O)N[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1O

Output: The molecule is a three-membered deoxy oligosaccharide which has a 2-acetamido-2,3-dideoxy-D-ribo-hexose unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a deoxy oligosaccharide derivative and a glucosamine oligosaccharide.


Input: C/C(=C/C(=O)[O-])C(=O)[O-]

Output: The molecule is the dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of citraconic acid. It is a conjugate base of a citraconic acid.


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

Output: The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. It has a role as a mammalian metabolite and a plant metabolite. It is a short-chain fatty acid anion, a branched-chain saturated fatty acid anion and a 3-methyl fatty acid anion. It is a conjugate base of an isovaleric acid.


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

Output: The molecule is a potassium salt that is the monopotassium salt of carbonic acid. It has fungicidal properties and is used in organic farming for the control of powdery mildew and apple scab. It has a role as a food acidity regulator, a raising agent, a buffer and an antifungal agrochemical. It is a potassium salt and an organic salt. It contains a hydrogencarbonate.


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

Output: The molecule is a trisaccharide consisting of two beta-D-glucopyranosyl groups and a beta-D-galactopyranosyl groupjoined in sequence by (1->3) and (1->4) glycosidic bonds.


Input: C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

Output: The molecule is an N-acylpyrrolidine arising by formal condensation of pyrrolidine with (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenylbutanoic acid. An opioid analgesic that is structurally related to methadone, it is more poweful than morphine but shorter acting. It has been used (particularly as the hydrogen tartrate salt) for the treatment of severe pain, but was discontinued in the UK in 2004. It has a role as an opioid analgesic. It is a member of morpholines and a N-acylpyrrolidine.


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

Output: The molecule is a 2-methoxy-6-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.


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

Output: The molecule is an alpha-amino-acid cation that is the N(6)-trimethyl derivative of L-lysine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.


Output: The molecule is the fundamental parent of a class of sesquiterpenes with a structure based upon a cyclodecane ring substituted with an isopropyl and two methyl groups. It is a terpenoid fundamental parent and a sesquiterpene.


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

Output: The molecule is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a D-phenylalanine derivative. It is an enantiomer of a N-benzoyl-L-phenylalanine 2-naphthylamide.


Input: CC(O)COCC(COCC(C)O)(COCC(C)O)COCC(C)O

Output: The molecule is a hydroxypolyether in which a hydroxy-poly(propylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. In the diagram, a + b + c + d ~ 5. It has a role as a crystallisation adjutant.


Input: CCCCOC(=O)C1=CC=C(N)C=C1;CCCCOC(=O)C1=CC=C(N)C=C1;O=[N+]([O-])C1=CC([N+](=O)[O-])=C(O)C([N+](=O)[O-])=C1

Output: The molecule is an organoammonium salt resulting from the formal reaction of butamben with 0.5 mol eq. of picric acid. It has a role as a local anaesthetic. It contains a picrate anion, a butamben and a butamben(1+).


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

Output: The molecule is a mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a mannotriose and an alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-D-Manp.


Input: CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@H]([C@H](C)O)[C@H]2C1

Output: The molecule is a carbapenemcarboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position. It has a role as an antibacterial drug and a drug allergen. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.


Input: COCCOCCOCCOC

Output: The molecule is a polyether that consists of dodecane in which the carbon atoms at positions 2, 5, 8 and 11 are replaced by oxygen atoms. It has a role as a solvent.


Output: The molecule is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 103 lipopolysaccharide (LPS) core region.


Input: CCCCC[C@H]1C[C@@H]2CCC[C@@H](C[C@@H](OC)C[C@@H]3C[C@@H](OC(=O)/C=C\CCC4=COC(/C=C\CNC(=O)OC)=N4)C[C@H](CC(=O)O1)O3)O2

Output: The molecule is a synthetic macrolide that is an analogue of the marine metabolite leucascandrolide A that exhibits comparable antiproliferative properties. It has a role as an antifungal agent. It is a member of 1,3-oxazoles, a carbamate ester, an enoate ester, a macrolide, an organic heterotricyclic compound, a polycyclic ether and a semisynthetic derivative.


Input: CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)NCCC(=O)O

Output: The molecule is a tetrapeptide comprising in sequence an alpha-aspartyl residue, two lysyl residues and a beta-alanyl residue, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety, while the epsilon nitrogen of the lysyl(II) residue carries a biotin moiety. It is used a peptide probe, with the biotin moiety finding application in immunoassays. It has a role as a peptide probe and a peptide allergen.


Input: CCC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)C(C)O

Output: The molecule is an oligopeptide composed of glycine, L-tyrosine, L-serine, L-isoleucine, L-threonine, L-serine, L-histidine and L-tyrosine joined in sequence by peptide linkages.


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

Output: The molecule is a tricarboxylic acid and a NTA. It has a role as a nephrotoxic agent and a carcinogenic agent. It is a conjugate acid of a nitrilotriacetate(1-).


Output: The molecule is a sesquiterpene that is cyclohexene in which the hydrogens at position 6 are replaced by a methylidene group and in which the pro-R hydrogen at position 3 is replaced by a (2S)-6-methylhept-5-en-2-yl group. It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.


Input: CCOCCOC(=O)[C@@H](C)OC1=CC=C(OC2=NC=C(C(F)(F)F)C=C2Cl)C=C1

Output: The molecule is a 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It has a role as a proherbicide. It is an enantiomer of a (S)-haloxyfop-etotyl.


Input: CCCCCCCCCCCCCCI

Output: The molecule is an organoiodine compound that is tetradecane substituted by an iodo group at position 1. It has a role as a metabolite.


Input: C[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)N=C(CC3=N[C@H]([C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])[C@]3(C)[N-]/C(=C\2)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-];[Co]

Output: The molecule is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-6B. It is a conjugate base of a cobalt-precorrin-6B.


Input: OC1=CC=C([C@H]2O[C@@H](C3=CC=C(O)C=C3)[C@H](C3=CC4=C(C=C3O)O[C@@H](C3=CC=C(O)C=C3)[C@@H]4C3=CC4=C(C=C3O)O[C@@H](C3=CC=C(O)C=C3)[C@@H]4C3=CC(O)=CC(O)=C3)[C@@H]2C2=CC(O)=CC(O)=C2)C=C1

Output: The molecule is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of 1-benzofurans, a polyphenol and a stilbenoid.


Input: CC1(C)OC[C@H](C2=C(O)C=CC3=C2O[C@H](C2=CC=CC=C2)CC3=O)[C@@H]1OC(=O)/C=C/C1=CC=CC=C1

Output: The molecule is a monohydroxyflavanone that is (2S)-7-hydroxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2 and a cinnamoyloxy group at position 3. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a cinnamate ester, a monohydroxyflavanone and a member of oxolanes.


Input: CC1(C)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)C[C@H]3NC(=O)OC3(C)C)[C@H](O)C[C@@]12C

Output: The molecule is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a tetracyclic triterpenoid, a member of 1,3-oxazoles and a tertiary alpha-hydroxy ketone.


Input: O=C(O)[C@H](CCO)NCC[C@H](NCC[C@H](O)C(=O)O)C(=O)O

Output: The molecule is an avenic acid A. It has a role as a phytosiderophore. It is an enantiomer of a (R,R,R)-avenic acid A.


Output: The molecule is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.


Input: COC1=CC2=C(C=C1O)[C@H](C1=CC(O)=C(O)C(OC)=C1)[C@@H](C)[C@@H](C)C2

Output: The molecule is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a methoxy group at position 6, a hydroxy group at position 7 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of tetralins, a member of catechols and a member of guaiacols.


Input: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C2=C(O)C3=C(C(=O)C4=CC=CC(OC)=C4C3=O)C(O)=C2[C@H]1C(=O)[O-]

Output: The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxydaunorubicin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin.


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

Output: The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of petroselinic acid with ammonia. It derives from a petroselinic acid.


Input: CCCCCCCC/C=C\CCCCCCC(O)C(=O)[O-]

Output: The molecule is a 2-hydroxyoctadecenoate resulting from the deprotonation of the carboxy group of 2-hydroxyoleic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyoleic acid.


Input: CC1=C(O)C2=C(O[C@H](C3=CC(O)=CC=C3O)CC2=O)C(C)=C1O[C@@H]1O[C@H](COC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

Output: The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-hydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a 4-hydroxybenzoate ester.


Output: The molecule is a mandelate that is the conjugate base of (R)-mandelic acid. It is a conjugate base of a (R)-mandelic acid.


Input: O=C(N[C@@H]1CC[C@@H]1C1=CC=C(Cl)C=C1Cl)C1=CC=CN=C1C(F)(F)F

Output: The molecule is a N-[2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide that has 1R,2R-configuration. It is an enantiomer of a (S,S)-cyclobutrifluram.


Input: CC(C)C1=CC(=O)C2=C(CC[C@H]3C(C)(C)C(=O)CC[C@]23C)C1=O

Output: The molecule is an abietane diterpenoid with formula C20H26O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of p-quinones, an abietane diterpenoid, a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.


Input: C/C(=C\C(=O)OCCCCCCCC(=O)NC1=C2SSC=C2NC1=O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O

Output: The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antimicrobial agent, a bacterial metabolite, an antibacterial agent and a marine metabolite. It is an organosulfur heterocyclic compound, a lactam, an enoate ester and a cyclic ether.


Input: [NH3+][C@@H](CCC(=O)N[C@@H](CSC1=CC(O)=CC=C1O)C(=O)NCC(=O)[O-])C(=O)[O-]

Output: The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of 2-(glutathion-S-yl)hydroquinone; major species at pH 7.3. It is a conjugate base of a 2-(glutathion-S-yl)-1,4-hydroquinone.


Input: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC

Output: The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as capryl (decanoyl) and oleoyl (9Z-octadecenoyl) respectively. It is a 1,2-diacyl-sn-glycerol, a 1-decanoyl-2-oleoylglycerol and a decanoate ester. It derives from an oleic acid.