CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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14,987 | Lysergol is an alkaloid of the ergoline family that occurs as a minor constituent in some species of fungi and in the morning glory family of plants. Its structure is that of ergoline with a methyl group at N-6 and a beta-hydroxymethyl substituent at C-8. | -1.0904013 4.173823 -1.3687471 -0.29122856 0.7818447 -7.256012 -6.507181 1.2341785 -0.06912625 2.1301243 0.9725442 -3.6761703 -0.03657198 8.289011 3.4720578 -0.15271762 4.9239855 1.8604766 -6.2606053 6.3484697 -4.14806 -1.9077916 -3.710134 -4.530851 -1.3354537 -0.59870446 -1.1041121 6.837711 -2.2496982 -2.6169424 -0.28... |
5,281,855 | Ellagic acid is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries... | -2.5142608 1.6717156 -3.4289498 -1.5025232 -0.9491833 -6.0760345 -4.151978 4.1423306 2.6662338 0.6911486 7.6694746 -8.339667 -0.89663696 13.411563 7.473239 -1.2255237 9.437153 0.025626443 -14.914373 3.456204 -4.186601 -8.058412 0.8533836 -3.3128471 2.9278023 -1.144974 -0.09893412 9.518791 -3.350183 -2.3832452 -1.961337... |
6,947 | 2-nitrophenol is a member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group. It is a conjugate acid of a 2-nitrophenolate. | 0.31198046 4.3729796 -0.09881201 -1.9799225 0.98439425 -5.1296864 -3.6290557 2.1430457 -1.4066824 1.7105644 4.704135 -2.868384 0.80373526 2.447359 2.2298975 -0.6689284 -0.24505353 0.37932527 -4.1519656 2.4308019 -3.2064655 -2.6826358 0.03461148 -2.915268 -0.98723614 -0.8376646 -0.56901884 2.6732357 -0.9240892 -1.925032... |
5,282,750 | Octadec-2-enoic acid is an octadecenoic acid with the double bond at position 2. It is an octadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of an octadec-2-ene. | 2.553809 2.7835891 1.1723468 -5.805211 1.0060099 -4.1315165 -2.747861 4.4010715 -5.4361057 3.4360578 5.9459944 -7.0511856 2.367185 -2.4783359 -0.866555 -3.1627781 -0.17597654 4.6546288 -7.830174 -0.15515591 -3.601477 -3.043748 0.94608605 -11.769627 -2.44704 6.1695046 1.0913873 8.42872 -5.154634 -4.718578 0.44273844 -3.... |
70,678,599 | Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0) is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces c... | 4.369282 25.556267 8.310103 -14.060021 6.518425 -41.15758 -0.091001615 12.971172 6.9558687 10.659623 10.461549 -25.969713 -12.2122 7.7325387 2.5234034 -8.174088 4.132954 0.2778726 -53.195328 16.560213 -23.397558 -30.018621 -14.365693 -31.940071 -20.995508 21.985657 5.0279803 23.408827 -8.720148 -19.03667 4.0789037 -9.5... |
65,807 | Bicozamycin is a commercially important azabicyclic antibiotic obtained from Streptomyces sapporonensis. It inhibits the Rho protein of E. coli. It has a role as an antibacterial agent, an antiinfective agent and an antidiarrhoeal drug. It is an azabicycloalkane and a bridged compound. | 0.5562758 5.3543644 -1.3099729 0.67121375 -7.439035 -0.7389877 -1.163542 0.6733344 1.0704813 4.788383 3.3314753 -2.2126582 1.4564896 6.9208593 -0.00772126 -1.313972 8.340022 0.34088248 -9.445145 3.1191735 -4.176909 -6.2779922 -4.2019186 -2.3468926 -6.4693623 -0.70847607 -0.79153574 6.5879297 -0.8872627 -4.2184424 -0.22... |
91,850,134 | Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc-(1->2)-D-Manp is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-beta-D-glucosyl and D-mannopyranosyl residues linked in sequence by (1->3) and (1->2) glycosidic linkeages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp... | -4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.0062501 -1.3591614 14.638874 5.3996806 -0.9231515 -6.0234466 -12.200285 8.756712 6.323224 -2.509599 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.70518 2.9260435 2.7623277 7.39139 2.3439796 -7.5101843 3.197703 -2.2033... |
119,454 | Daphnetoxin is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It is a diterpene alkaloid, an ortho ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane. | 0.8528483 7.9194436 -0.8260116 -4.0921 -7.2228546 -8.393187 -7.415852 -1.4023165 3.7314024 9.207313 5.6703687 -1.1918616 -2.767877 10.221423 4.7509 -3.3294322 12.7944565 -2.976572 -17.592545 5.3474226 -2.2147212 -15.411188 -10.899596 1.3468611 -7.3486147 -0.3018424 -0.7651088 11.57193 0.7780695 -9.829825 0.6545298 -4.6... |
70,678,711 | Alpha-D-GlcNAc-(1->4)-D-GlcA is a carbohydrate acid derivative that consists of D-glucuronic acid having an N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It is a carbohydrate acid derivative, an amino disaccharide and a glucosamine oligosacch... | -3.0037265 5.6471972 2.328229 -0.8903277 -0.5644223 -18.241533 2.5014153 -0.4352104 10.0482855 3.8366535 -0.9742949 -4.352793 -7.813946 3.5541437 3.4596188 -1.8958489 4.379872 -7.5291443 -18.806805 9.428182 -5.167654 -13.252347 -9.138755 -5.1219554 -6.445404 2.0115564 2.8053968 4.8380456 0.8935084 -4.8960457 1.4868027 ... |
15,982,923 | Methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate is a carboxamide resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)valine with the amino group of methyl 3-amino-3-(4-chlorophenyl)propanoate. It is a carbamate ester, a valine derivative, a carboxamide... | -2.1999328 5.5992184 -0.41469264 -8.439612 -3.0407884 -9.80072 -5.2621083 -0.6324424 -5.104543 -0.81950456 7.6129947 -8.151853 1.7789605 2.0401216 -0.3529967 -2.0299351 -0.14697807 -0.79485035 -10.422747 6.1567917 -8.316465 -3.169532 1.4741682 -7.261802 -4.272333 -2.4340973 1.4700025 8.798294 -2.6547732 -6.2524815 1.47... |
41,097,882 | Ibogaine(1+) is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogaine. It derives from a noribogaine(1+). It is a conjugate acid of an ibogaine. | 4.158875 6.0606613 -0.7879292 -0.2889402 -0.5945273 -3.1652553 -7.247884 -1.0469947 -2.6665926 2.2056017 5.9961624 -4.579707 1.3922491 12.305528 3.051334 1.3895137 6.751365 1.3557699 -6.614597 7.509157 -4.4691525 -1.754418 -4.506966 -5.4011793 -3.7096298 0.42933756 -1.1400287 9.722609 -1.0441049 -1.8491848 0.8621191 -1... |
86,290,072 | 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-i... | 9.818748 19.035833 7.5322695 -12.632659 4.1891794 -23.753397 -3.3498516 15.256888 -0.39606026 9.078748 15.317187 -16.300018 -3.921724 -0.29877618 -1.857779 -10.3815565 0.0077313334 7.4347687 -28.855368 6.4997597 -18.946974 -15.687972 -7.700282 -23.196875 -14.018521 13.903257 0.9550701 18.093142 -11.874286 -13.015521 -0... |
86,289,729 | (11Z)-3-oxohexadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxohexadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11... | 7.097658 22.092953 5.329484 -9.233324 7.25311 -26.533285 -3.9437408 17.600159 2.8137114 15.620573 17.88713 -17.183668 0.82860696 7.1992064 5.4057117 -9.97004 8.850911 2.5116506 -37.45072 14.224153 -20.485403 -19.917755 -18.689148 -22.379492 -17.29382 10.572405 5.1615243 22.878761 -9.902532 -17.237541 -0.27203736 -2.933... |
3,068,143 | Emetine dihydrochloride is the dihydrochloride salt of emetine. It has a role as an antiprotozoal drug, an antiviral agent, an antineoplastic agent, an antimalarial, an autophagy inhibitor, an emetic, a protein synthesis inhibitor and an anticoronaviral agent. It contains an emetine(2+). | -1.3855412 5.7105713 -2.3381162 1.2820742 -2.36605 -5.4324937 -12.540989 -4.643518 -3.7777689 3.4783266 11.393796 -13.404936 -0.55220246 20.529427 6.5258913 4.2973213 9.61005 2.8625042 -13.011406 12.654419 -5.155751 -0.6269189 -2.0710099 -9.812121 -4.38932 5.1454835 -4.0351343 18.203625 -1.8840816 -1.2090069 7.085198 -... |
10,932 | 3-aminobutanoic acid is a beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a beta-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid z... | -0.48997697 1.3984398 -1.289408 -1.4751563 -0.51645684 -2.5156167 -0.25546515 0.6508984 -1.285177 0.36330032 0.27286437 -3.3855999 -0.17718047 0.06506264 -0.8289223 -1.0263877 -0.29022193 -0.86941206 -3.6688716 2.0341036 -1.7938423 -2.0054414 -0.5164685 -2.0096743 -0.74169564 0.20811388 0.066332236 1.9110328 -0.9633243... |
11,803,170 | 1-hexadecyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-34:0 in which the alkyl and acyl groups at positions 1 and 2 are hexadecyl and octadecanoyl respectively. It is a phosphatidylcholine O-34:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid. | 6.380408 8.879595 4.330628 -12.668708 9.206319 -9.178125 -4.407367 11.259867 -9.414021 6.1716332 14.03195 -16.013329 2.350552 -1.7829702 -2.7149096 -9.365864 -5.3103786 10.789472 -21.14143 -0.520534 -11.409667 -9.04426 -0.52443254 -23.327967 -8.186264 15.8172245 -1.4772909 18.767658 -12.202178 -12.249476 1.2755141 -9.6... |
24,744,754 | Beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->1)-alpha-D-Glcp is a glucotriose consisting of a beta-D-glucopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->4) and (1->1) glycosidic bonds. It is a glucotriose and a glycosyl glycoside derivative. | -2.4880404 9.817459 6.0241203 -0.23283732 0.6928247 -24.87001 2.170482 -1.0797875 15.204426 4.716496 -1.9379869 -7.278238 -13.030243 10.607907 6.5680737 -3.3956938 6.6560864 -9.887818 -30.15897 14.004273 -6.5532446 -17.215788 -13.145661 -5.8372874 -11.90182 3.2577682 2.0627735 6.5063343 2.4767387 -6.3307743 2.4576056 -... |
6,582 | N-methylacetamide is a monocarboxylic acid amide that is the N-methyl derivative of acetamide. It has a role as a metabolite. It is a member of acetamides and a monocarboxylic acid amide. It derives from an acetamide. | -0.8406647 -0.066841945 -0.4105202 -0.91430163 -0.16023166 -0.9989768 0.33576125 0.2622436 0.10238842 0.7511895 1.1264454 -0.21296558 0.56887895 -1.4125156 0.2923519 -0.80443317 0.24088621 -1.4121399 -1.6382759 1.0900921 -0.4434207 -2.332828 -1.441447 -1.0035436 -0.5900208 -0.7462523 1.3711079 0.817749 -0.2345775 -2.36... |
56,600,068 | Rubiarboside G 28-acetate is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a diol, a beta-D-glucoside, a pentacyclic triterpenoid, a triterpenoid... | 5.305573 12.824212 3.2543375 -3.6225524 -7.088158 -24.518635 -4.345026 -2.8430035 16.586199 13.027806 8.461655 -13.310751 -11.699125 21.949793 8.371045 -0.39527845 19.259542 -11.1588955 -34.73426 15.153347 -10.296107 -28.678474 -19.073637 -4.257036 -20.649933 5.26591 1.4387568 24.453362 1.5360142 -14.141924 4.7290154 0... |
52,952,636 | 2''-acetylpaeonoside is a kaempferol O-glucoside that is the 2''-acetyl derivative of kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside (paeonoside). Isolated from Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a... | -3.584182 9.638419 2.57905 -3.3853722 0.33194643 -25.877888 -4.432596 3.1992328 11.060647 3.7527542 6.9800777 -12.638637 -8.430923 17.953781 11.016251 -3.1225214 9.853781 -7.529412 -32.437965 14.245183 -8.188057 -18.106285 -9.352862 -10.834845 -6.2554193 -0.16528717 0.5009826 12.78536 -1.3369051 -6.8444796 1.4864445 -1... |
19,793,107 | 3,4-dihydroxymandelate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is a conjugate base of a 3,4-dihydroxymandelic acid. | -1.2399715 2.279377 -0.060774118 -2.720092 -0.81195784 -5.7269235 -2.0741258 1.446629 -1.6421796 1.1171939 4.4663434 -4.22891 0.8641276 3.215855 2.2832236 0.10511569 0.3612259 0.16950032 -5.7589035 2.5323894 -3.9342499 -4.402738 -0.091080844 -4.3219867 0.43842536 0.30395034 0.77984303 3.8313098 -1.5038607 -2.4577541 -0... |
104,954 | N-hydroxy-PhIP is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, hydoxyamino, and phenyl groups, respectively. The active metabolite of the dietary carcinogen PhIP. It has a role as a carcinogenic agent, a mutagen, a genotoxin, a human xenobiotic metabolit... | -2.0402906 5.6731353 -1.9246647 -3.6310937 2.3831055 -4.725324 -7.5729046 4.28741 -3.047553 2.5880826 5.2618856 -6.7233696 0.10972052 9.292581 4.067457 -3.1542528 1.647001 0.29916102 -7.972189 4.389258 -5.1194763 0.0011152029 -1.6526371 -4.030263 -1.2884058 -0.6713207 -0.42604917 4.3804827 -1.801454 -4.4701858 -0.14533... |
53,356,312 | (-)-(7R,7'R,8S,8'S)-4'-hydroxy-3,3',4,5,5'-pentamethoxy-7,9':7',9-diepoxylignane is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trimethoxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis. I... | -4.478631 3.4370606 -1.105196 -0.94654155 -2.378963 -10.010199 -9.596758 -4.766897 1.4734273 4.0820637 12.182713 -10.836449 -0.35651207 19.687315 9.235355 3.6390617 7.316114 -1.005495 -17.505838 11.76014 -2.3444211 -5.1889625 -0.5917406 -7.153375 -5.924378 0.5350245 -3.4267864 15.772113 0.025253307 -0.44433075 8.804267... |
4,306,515 | SC560 is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-methoxyphenyl, trifluoromethyl and 4-chlorophenyl groups, respectively. Unlike many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. It has a role a... | -3.935864 6.4964366 -3.6713605 -1.9374917 3.439032 -6.3364224 -13.27529 0.831625 -5.1946855 2.7776155 9.140354 -7.1345177 -0.040158644 12.889136 1.1682844 0.4690794 4.80121 -0.08976741 -12.672249 7.181348 -9.628582 0.9153844 3.2293143 -7.6125574 -2.2953255 -1.7125762 -1.170155 7.6707087 -0.68160033 -2.751481 -2.4201815... |
135,566,224 | Mo(V)-molybdopterin cytosine dinucleotide is molybdopterin cytosine dinucleotide with coordinated molybdenum. It is a molybdopterin cytosine dinucleotide and a molybdenum coordination entity. It is a conjugate acid of a Mo(V)-molybdopterin cytosine dinucleotide(2-). | 0.60362446 18.66876 -4.384044 8.417076 3.3388464 -20.43173 0.21024865 7.565928 10.962387 6.746154 6.713512 -15.154147 -4.244599 16.558886 0.120427445 -5.9377017 2.4674115 0.0030523837 -28.293102 14.432512 -12.737812 -9.059695 -16.09169 -3.8563578 -12.483312 4.0048475 -4.7914677 4.8172383 -0.74059516 -10.461743 -0.36181... |
9,834,298 | (R)-dihydrolipoic acid is the (R)-enantiomer and bioactive form of dihydrolipoic acid. It is a conjugate acid of a (R)-dihydrolipoate. It is an enantiomer of a (S)-dihydrolipoic acid. | -0.045279644 0.9662852 -0.0011939704 -2.856605 0.20132984 -4.554007 1.1058569 2.9511397 -2.4896688 2.4750664 0.59622175 -5.0110154 0.43155387 -1.1231108 -1.0938148 -2.708217 -0.32059804 0.6518472 -3.3943312 2.5587082 -3.9976401 -2.1249778 -3.3300142 -6.0750604 -1.3719164 4.0764647 1.2498933 3.4507518 -2.2932422 -3.1377... |
46,173,417 | 3-oxooctanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxooctanoyl-CoA. | 8.378608 19.44229 7.0432425 -8.41381 6.7431846 -24.373146 -4.299655 16.921246 4.6066885 13.73237 17.609735 -14.588954 -1.4202168 5.8348684 4.9502454 -11.688275 5.292721 -0.4706533 -31.312477 11.563987 -21.930344 -19.923395 -18.18351 -18.009663 -16.338413 8.558332 4.7355266 17.781326 -9.071808 -16.816292 -1.8256891 -4.2... |
23,672,150 | Callysponginol sulfate A is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix metalloproteinase (MT1-MMP) inhibitor. It has a role as a metabolite and a matrix metalloproteinase inhibitor. It con... | 2.0871618 3.7574415 1.0126263 -5.810493 0.27692726 -6.9862304 -5.270454 5.3706884 -5.6267986 6.5456634 8.715695 -9.458625 2.929353 -1.4042541 -0.2052578 -7.326653 -1.2299986 6.9301486 -15.012262 1.4667267 -5.4885626 -2.7038534 -0.25862363 -14.648338 -3.8467898 6.6627927 -0.48416328 11.184972 -9.547146 -7.5869384 -0.809... |
86,289,121 | 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-) is an organophosphate oxoanion that is the trianion of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate; major species at pH 7.3. It is an organosulfonate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate. | 2.3054707 5.6965275 2.591214 -1.0451899 -0.36912715 -10.29954 -1.101958 3.1210697 4.352548 4.416709 6.237627 -3.5197399 -3.96144 3.6691544 2.234872 -4.6159587 1.6228144 -1.8699185 -11.891127 4.570519 -6.03059 -8.795372 -7.0226974 -1.3344698 -5.7505927 1.4974561 0.8656615 3.7756484 -3.535566 -3.7082744 -2.155591 -2.3959... |
131,801,221 | 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine(1+) is an ammonium ion obtained by protonation of the amino group of 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. The major species at pH 7.3. It is a conjugate acid of a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3... | -0.3189839 1.595159 -0.5068873 -1.8504592 -0.07071824 -1.7102705 -4.3453507 1.1025025 -1.8686959 2.56983 6.2701635 -4.667811 0.530807 6.7679687 2.423206 -1.7608826 3.1813948 0.7037983 -6.3210998 3.1899996 -1.8473585 -2.4791129 -3.212271 -3.0890348 -1.8049525 -0.017386034 -2.9010973 7.002441 -1.329143 -3.8782992 2.22621... |
90,659,863 | 3-hydroxy-3-(methylthio)propanoyl-CoA is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(methylthio)propanoic acid. It is a conjugate acid of a 3-hydroxy-3-(methylthio)propanoyl-CoA(4-). | 4.5457926 20.661182 3.734065 -5.070524 6.4335966 -24.973272 -2.2202842 13.591188 5.7969275 12.832803 14.161644 -13.801436 -1.2278852 10.075565 6.6789885 -7.0679703 7.6975126 -2.516084 -34.28747 16.191738 -20.086899 -18.155354 -19.640848 -15.493887 -16.628359 6.797251 4.239863 18.174269 -6.6592464 -14.750222 -0.61394286... |
5,200,198 | Cholesterol sulfate(1-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of cholesterol sulfate; major species at pH 7.3. It is a conjugate base of a cholesterol sulfate. | 6.0095167 4.6080136 -2.9380372 -4.348853 -4.370313 -10.10541 -7.359583 0.26873744 1.6179646 10.268565 8.285402 -9.603135 -2.6214314 12.345684 3.8225744 -0.9811168 6.301374 -4.283804 -10.61233 8.243158 -12.602086 -9.116022 -10.419602 -4.157835 -10.590428 2.103112 1.0654203 18.856117 -4.5924125 -6.012453 0.57469034 1.418... |
20,482,293 | Hexacosanedioate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of hexacosanedioic acid; major species at pH 7.3. It is a conjugate base of a hexacosanedioic acid. | 3.5979118 3.3187423 2.4879217 -9.899626 1.1848136 -6.71184 -2.161916 8.635119 -6.2340975 4.0960274 5.405938 -9.748072 0.7639002 -6.005734 -4.0194077 -7.0276203 -3.247143 6.8922663 -9.058703 -1.4739172 -8.168844 -5.25529 -1.5764753 -17.541695 -2.2049742 11.763513 1.8336608 9.867614 -6.8516474 -6.806511 -0.9692348 -8.243... |
65,051 | DdTTP is a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate having thymine as the nucleobase. It is a thymidine phosphate and a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a ddTTP(4-). | 5.954739 13.31653 -2.9158876 0.8691205 2.3769348 -11.141755 2.4312472 9.765594 8.870188 2.739279 6.517708 -7.028732 -1.849576 12.475994 0.6755798 -2.3910792 6.348565 0.92908466 -17.632113 10.87352 -7.6813297 -9.240387 -11.191973 -2.7934587 -8.824915 0.12618758 -1.6172303 10.171646 -2.9915128 -6.456698 -0.6125648 2.4837... |
135,414,247 | Balsalazide disodium is the dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis. It has a role as a gastrointestinal drug, an anti-ulcer drug and a non-steroidal anti-inflam... | -1.4222915 5.936459 -4.7718782 -4.217999 -1.4933853 -8.712029 -6.1782303 3.954899 -5.5537868 6.621671 7.687306 -10.471999 1.5475963 3.2851462 3.4507196 -3.6773088 2.9979384 -1.2736704 -12.434574 5.6844015 -7.8948646 -4.2820134 -0.78273743 -9.373536 0.077898234 0.2338933 1.2754991 6.4676065 -4.4093113 -10.198022 -4.3467... |
53,297,448 | Aflatoxin M1 8,9-epoxide is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, a tertiary alcohol, an epoxide and a cyclic ketal. It derives from a... | 0.4682012 4.80009 -1.9065732 0.22096947 -3.0976408 -7.5697055 -5.7717853 0.19679505 4.339285 1.5679787 6.1947827 -6.047756 -2.1930115 14.174497 4.7128906 -2.7003434 8.85228 -0.22990291 -14.160916 6.213793 -2.5233722 -8.098165 -5.1588655 -1.4378096 -3.3893433 0.21253222 -1.5492665 10.189002 -0.64154524 -3.066175 2.11794... |
71,077 | D-serine is the R-enantiomer of serine. It has a role as a NMDA receptor agonist, a human metabolite and an Escherichia coli metabolite. It is a D-alpha-amino acid and a serine. It is a conjugate base of a D-serinium. It is a conjugate acid of a D-serinate. It is an enantiomer of a L-serine. It is a tautomer of a D-ser... | -0.69813937 1.8992214 -0.2827393 -1.9867967 -0.73716676 -3.1250188 0.047067165 1.1649547 -0.7020424 0.32056 1.2859656 -3.064069 -0.73725736 -0.49758893 -1.1998434 -0.5553055 -0.49127328 -0.6450144 -4.364881 2.1638324 -2.0259736 -2.459393 -1.3133626 -1.9682937 -0.597616 0.6133623 0.12841928 0.04992112 -0.8220369 -2.2038... |
54,708,745 | 4-coumarate is a coumarate that is the conjugate base of 4-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 4-coumaric acid. | 0.5409628 3.5740554 -0.824737 -2.6881962 -0.2428195 -5.554874 -4.106448 2.0705993 -3.2659404 2.501982 5.9107604 -4.5020843 2.2654307 2.5452423 2.0362365 -1.5746982 1.4596449 0.3815486 -5.1106124 2.8175113 -2.750722 -2.309229 0.06825566 -5.299312 -1.0997676 -0.29329595 1.530095 5.4227138 -2.2924628 -3.294434 -1.2904016 ... |
21,120,523 | D-glycero-alpha-D-manno-heptopyranose is the D-glycero-diastereomer of alpha-D-manno-heptopyranose; a key structural component of the outer cell membrane in Gram-negative bacteria, found in the conserved core oligosaccharide region. | -1.7464443 5.2137685 1.9723643 -1.0886577 -1.0585282 -9.908968 0.03521944 -0.6726386 4.730309 1.3923082 -0.5731804 -2.9766123 -5.0923624 3.5621192 1.2124424 0.2763204 2.1332798 -3.2891572 -12.171379 5.28129 -3.390147 -7.2990775 -4.9577003 -3.0001147 -3.77455 2.179639 1.3701364 2.7312052 1.0667076 -2.8813255 1.8190613 -... |
16,953 | Thioflavine T is an organic chloride salt having 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium as the counterion. It is widely used to visualise and quantify the presence of amyloids, both in vitro and in vivo. It has a role as a fluorochrome and a histological dye. It contains a thioflavin T cation. | 0.15983185 5.4472957 -5.453179 -2.812243 2.1292067 -3.2116985 -5.703338 3.0887074 -7.0606585 4.0208263 6.2865214 -7.4256854 1.8183475 11.412344 6.880826 -3.7300565 1.7235072 -0.2141443 -8.965039 4.1440606 -3.1583152 -2.4018588 0.40322486 -3.8463094 0.98930275 0.8568634 -2.8292916 4.654842 -0.4171244 -8.50152 0.6376331 ... |
10,085,783 | 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol is a member of the class of triazoles that is 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propane carrying an additional hydroxy substituent at position 2. It is a member of triazoles, a member of monofluorobenzenes, an organosilico... | -0.673438 3.652465 -1.4122772 -1.4539597 0.434329 -3.66232 -6.270655 2.7074993 -3.2018666 5.378553 3.491536 -4.1351867 2.0192764 7.10405 1.7275629 -2.4830265 3.4778004 1.4165514 -9.55014 4.54033 -6.531386 -0.4429549 -2.7103941 -5.9469266 -4.5716777 0.47201028 -2.4775956 5.6691313 -0.30276114 -5.7295694 0.17880188 1.170... |
118,987,300 | 5-amino-5-methyl-6-{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl}-1,3-diazinane-2,4-dione is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5-amino-5-methyl-2,4-dioxodihydropyrimidin-6-yl group. It has a role as a Mycoplasma genitalium metabolite. I... | -2.3061788 4.8777394 -5.354365 2.6586459 -3.3414905 -0.39455283 -0.79920834 0.83663166 3.1201262 -0.18632635 -1.0249219 -3.0209928 0.67356473 5.3645377 -1.216671 -1.0278018 3.0516498 2.492245 -5.884491 2.700676 -2.2535796 -3.6035943 -2.0078266 -0.4609331 -3.3145761 0.039471567 -1.5543551 1.9559251 -1.2761183 -4.8117647... |
91,851,581 | Alpha-D-Glcp-(1->4)-D-Xylp is a glycosylxylose consisting of alpha-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and an alpha-D-glucose. | -0.36774364 5.4659247 2.094304 -0.3194819 -0.48500586 -14.329913 0.5710318 -0.8181182 9.408878 3.5025854 -1.049395 -4.2811036 -7.0206976 7.105351 3.2459123 -0.27565533 4.6862845 -5.923167 -17.694202 8.37572 -3.8446681 -10.843301 -8.382892 -3.4903316 -7.594508 1.8117865 0.8777199 4.9916778 2.0241737 -3.4135797 2.7111309... |
132,282,076 | Oscr#20-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#20-CoA; major species at pH 7.3. It is a conjugate base of an oscr#20-CoA. | 9.023204 21.536709 7.5796075 -10.349208 7.406087 -29.059504 -4.9075365 17.926878 7.5979548 15.4037485 17.175047 -15.939279 -5.188216 9.084078 6.0979695 -10.975084 6.458609 -0.4008043 -40.55876 14.180864 -25.168776 -24.76981 -21.58693 -22.047924 -20.608614 11.82253 4.2655935 22.439405 -9.570324 -17.599167 -0.103382245 -... |
76,935 | Methyl alpha-D-galactoside is an alpha-D-galactoside having a methyl substituent at the anomeric position. It is an alpha-D-galactoside, a methyl D-galactoside and a monosaccharide derivative. | -1.3341652 3.249225 2.1375716 -0.07988765 -0.24241231 -8.705336 0.07320753 -1.5467725 5.3608723 1.6396704 -0.29666543 -2.8730762 -4.3265405 5.155481 2.5857933 -0.72800034 2.6208365 -3.4517872 -10.992644 5.606243 -2.034308 -6.026935 -4.176944 -1.9265295 -4.745138 0.69086057 0.2822212 3.0272334 0.871081 -2.4450867 1.3189... |
6,347 | Isocyanic acid is a colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology. It is a hydracid and a one-carbon compound. It is a conjugate ... | -0.02306959 0.31847635 -1.2687477 0.3709275 -1.0248723 0.52756995 -0.8877058 0.33178088 -1.0330715 1.2970072 1.0218195 -0.9132903 0.906477 -0.5833719 0.24990676 -1.259623 0.3857634 -0.09720048 -2.2343366 0.7312946 -0.13995282 0.43386722 -0.89392066 -0.343344 -0.57257485 0.239867 -0.31088015 0.35690442 -0.34706414 -2.19... |
6,076,814 | Monosodium fumarate is an organic sodium salt resulting from the replacement of the proton from one of the carboxy groups of fumaric acid by a sodium ion. It has a role as a food acidity regulator. It contains a fumarate(1-). | 1.190485 1.187098 0.9976925 -2.2709024 -2.5613828 -4.161576 -0.96160394 0.9770692 -1.4720814 1.6117277 4.4067745 -1.6926464 1.6655958 -0.88118905 0.3913567 -1.6382695 1.2340158 0.0075111613 -3.4024255 2.0669541 -1.797282 -3.0197663 -0.52116203 -3.8338475 -2.1695504 0.7759564 2.3624442 4.2138066 -1.563754 -3.0319858 -1.... |
45,266,606 | Itaconyl-CoA(5-) is pentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an itaconyl-CoA. | 8.296424 19.843147 7.1727524 -8.31971 4.5573583 -24.851017 -3.8799582 16.307476 5.2675037 14.870354 16.25954 -12.647213 -1.4320164 6.668239 5.1283174 -10.883605 5.725003 -1.8692582 -29.427633 12.364401 -21.953407 -20.323938 -20.431917 -16.91034 -17.41953 7.0101266 5.41841 17.603508 -7.8269734 -15.476654 -2.9070702 -3.8... |
53,481,024 | Beta-D-Galp-(1->4)-beta-D-Xylp is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranoside. | -0.36774358 5.4659247 2.094304 -0.3194819 -0.48500586 -14.329913 0.5710318 -0.81811833 9.408878 3.5025854 -1.049395 -4.2811036 -7.0206976 7.105351 3.2459123 -0.27565533 4.6862845 -5.923167 -17.694202 8.37572 -3.8446681 -10.8433 -8.382891 -3.4903316 -7.594508 1.8117865 0.8777199 4.9916778 2.0241737 -3.4135797 2.7111309 ... |
3,015,486 | RH-24580 is a methyl ketone resulting from the formal hydration of the ethynyl group of the herbicide propyzamide. It is a major soil metabolite of propyzamide. It has a role as a xenobiotic metabolite. It is a member of benzamides, a dichlorobenzene and a methyl ketone. It derives from a propyzamide. | -1.3492762 1.0631325 -1.6464661 -2.7494512 -2.3299117 -3.4039552 -4.4215693 1.5597532 -1.3451387 0.73521775 5.595851 -2.5823712 0.8401413 1.9472686 1.5885977 -0.12508246 4.737052 -0.455042 -8.642632 3.1357076 -4.3190966 -3.8805516 1.149355 -5.6418557 -1.4459679 -1.0985249 0.58816695 6.639886 -1.5909536 -4.094965 -1.416... |
56,655,720 | (16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside 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 phosphatas... | 1.9741286 9.15893 1.418822 -3.307238 -9.006007 -13.717145 -4.702288 -2.010507 13.458935 10.614622 12.107119 -10.055708 -9.613578 20.014175 7.360683 -3.7723098 22.501059 -6.3959484 -28.385971 9.018457 -2.84049 -29.43126 -15.34711 3.2775838 -12.103558 2.395507 -1.5262668 17.496151 -0.29224974 -14.517524 3.4092665 -3.2138... |
49,852,352 | 2,3-dihydro-3-oxoanthranilate is a 4-oxo monocarboxylic acid anion that is 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilate and results from the removal of a proton from the carboxylic acid group of 2,3-dihydro-3-oxoanthranilic acid. It is a 4-oxo monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is... | 0.26721165 2.8631425 -2.4001377 0.24449539 -1.6161903 -4.2058325 -4.1029887 0.7273594 0.63662004 3.5549688 0.60021544 -2.3103998 -0.5286879 3.2223687 1.7020906 -0.7357508 1.3068123 -0.4567613 -4.7678466 2.9070168 -2.8120778 -5.6898804 -2.332999 -1.9348485 -0.31748602 0.8533986 -0.87434363 2.6508973 -0.28285173 -3.78519... |
72,720,442 | Greigite is an iron sulfide mineral with formula Fe3S4. It has a role as a catalyst. It is a sulfide mineral, a member of iron(2+) sulfides and a member of iron(3+) sulfides. | 0.3391182 -0.51430595 -0.05205037 -0.16981405 -1.0799942 -0.23169145 0.535709 1.0574521 0.37067923 1.7479689 1.4823061 -1.2535396 0.1497674 0.2904818 0.7889347 -1.6696749 -0.45472884 -0.61044824 -0.5301235 -0.7988354 -1.3422333 -0.43088564 -1.108478 0.78130186 -0.38260812 -0.31797656 -0.16749309 0.5298669 -0.85757685 -... |
86,289,276 | (2E,9Z,12Z)-octadecatrienoyl-CoA is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z)-octadecatrienoic acid. It is a trans-2-enoyl-CoA and an octadecatrienoyl-CoA. It is a conjugate acid of a (2E,9Z,12Z)-octadecatrienoyl-CoA(4-). | 8.438358 24.044891 5.5845914 -9.959067 6.32535 -26.782328 -6.457992 16.188059 0.25392234 17.15783 22.22356 -16.925789 3.0288992 9.233044 6.957974 -10.063533 10.510321 3.7422633 -39.27078 15.015892 -19.22656 -17.771421 -17.834883 -22.675776 -19.298122 10.2828665 5.602605 25.29242 -10.567981 -17.291754 0.24801743 -2.4337... |
77,033 | Ethyl N-benzoyl-L-tyrosinate is an L-tyrosine derivative that is the ethyl ester of N-benzoyltyrosine. It has a role as a chromogenic compound. It is a L-tyrosine derivative, an ethyl ester, a member of phenols and a member of benzamides. | -0.661116 6.3707547 -0.39040458 -6.0837045 1.3716402 -8.778667 -5.954369 3.669487 -6.0711727 2.5584254 6.984934 -5.3866444 2.453555 3.649799 2.8798795 -2.7357569 1.9994766 1.434552 -8.101955 4.391805 -5.19654 -2.200214 -0.30082446 -7.216658 0.22068256 -1.8131529 0.3249414 6.381952 -3.2017703 -5.448106 -1.0495824 -3.565... |
44,176,404 | Tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,4'-diphenyl-2,2'-bipyridine units. It has a role as a fluorochrome. | -9.706915 25.989204 -8.05106 -13.851671 8.131871 -25.940369 -35.855846 14.414489 -18.663155 13.1302805 17.09581 -21.932493 1.2551736 33.872486 19.922405 -9.138676 4.7792134 2.6114104 -26.663036 16.036703 -20.208212 2.0796626 -1.2256883 -21.433464 1.6670451 -3.8382375 -12.478472 19.574705 -8.546754 -14.744952 -7.500953 ... |
164,619 | D-pinitol is the D-enantiomer of pinitol. It has a role as a member of compatible osmolytes. It derives from a 1D-chiro-inositol. It is an enantiomer of a L-pinitol. | -1.7668637 3.880183 1.2196633 -0.22889796 -0.44327337 -9.263695 0.8724005 -2.2346058 5.627277 1.3088174 -0.86695427 -2.8844402 -4.8196754 5.8906083 2.3846407 0.63122505 3.2053883 -3.9946706 -11.50855 5.589843 -2.306678 -6.861501 -3.182955 -1.5683271 -5.1176586 1.6134009 1.0396645 2.8666716 1.7095176 -2.3171568 0.964096... |
24,906,327 | 5-deoxy-alpha-D-ribose 1-phosphate is a 5-deoxyribose phosphate consisting of 5-deoxy-alpha-D-ribose having the phospho group located at the 1-position. It derives from an alpha-D-ribose 1-phosphate and a 5-deoxy-alpha-D-ribofuranose. It is a conjugate acid of a 5-deoxy-alpha-D-ribose 1-phosphate(2-). | -0.22303313 5.037434 0.5411663 0.31858915 0.24020594 -8.675799 1.4931692 0.97716117 4.5234327 2.1541796 0.78765225 -2.4183345 -4.3091187 5.1100607 1.82553 0.006036952 2.9025316 -2.24381 -10.756139 5.7678866 -3.8590338 -7.070737 -5.641155 -1.0950298 -4.945451 0.9075135 -0.3515948 2.7911358 0.54173756 -2.2188015 0.529824... |
23,615,390 | 3-(imidazol-5-yl)pyruvate is the conjugate base of 3-(imidazol-5-yl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-(imidazol-5-yl)pyruvic acid. | -1.1360868 2.2817912 0.6549853 -1.7723572 -0.029877529 -4.3333077 -2.0261352 2.7271328 -1.0804579 1.2728451 0.8543476 -2.5711823 2.2097368 0.58610296 0.6193074 -1.583158 -0.8861459 1.589601 -3.865551 1.9038911 -3.6606362 -2.4774046 -1.6851887 -3.5020273 -1.2527794 1.5516173 0.41988826 2.7130284 -2.501623 -3.101361 -1.7... |
129,011,038 | Beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe(1-) is the carbohydrate acid derivative anion formed from beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of a proton from its carboxy group. It is a conjugate base of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe. | -2.1291053 8.263788 3.7709703 -2.1779406 0.04082181 -20.336123 -1.0464016 0.48547637 8.168858 3.1295037 2.369891 -6.6823087 -7.3057137 9.629923 5.50657 -3.1574547 3.780316 -6.010027 -22.119482 11.423156 -7.1215887 -11.86974 -7.9692454 -8.019077 -7.7580204 1.877903 0.76487494 7.6223707 0.27811363 -4.7772236 1.1528904 -1... |
44,251,266 | Resolvin D1 is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7, 8, and 17 positions (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent. It is a triol, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a re... | 6.374005 13.403346 1.2698661 -7.306333 -5.016649 -9.444677 -9.280481 3.1410823 -12.250074 8.712492 14.60828 -7.762261 5.753206 6.42439 4.390852 -5.619941 7.4999285 5.161186 -19.337046 6.6083274 -3.9910598 -6.718815 -1.79422 -9.097173 -9.352565 4.7156496 8.036781 13.6016245 -6.397451 -9.125613 -0.45582044 -4.745117 -5.4... |
5,362,876 | Cis-isogeraniol is an isogeraniol that has (Z)-configuration. It has a role as a plant metabolite and a pheromone. It is a monoterpenoid and an isogeraniol. | -0.4659583 1.2836101 -0.5459659 -3.6509063 -2.1612487 -1.4041358 -1.8518424 0.8986059 -2.2718596 3.8037298 3.7739725 -2.883945 1.6000133 1.8339455 1.8706661 -2.688094 1.5628715 -1.0770309 -5.550236 -2.2929165 0.41682097 -2.523859 -1.9594371 -4.0099635 -1.5563495 -1.2980479 1.3946476 6.4361115 -1.6234818 -2.801957 -0.27... |
52,952,323 | 2',3'-dihydrosalannin is a limonoid that is the 2',3'-dihydro derivative of salannin. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a salannin. | 6.2106185 9.2610235 -0.8863248 -5.669091 -6.796943 -11.861017 -10.303036 -0.5803178 3.1539297 8.807229 10.347464 -7.9713273 -0.99408996 10.771041 3.199403 -2.2126827 15.151424 -2.5777333 -17.879538 6.205185 -2.4107418 -15.943459 -9.009142 -4.1066833 -11.071043 0.19472367 0.7828296 19.396585 -2.1110919 -9.515026 3.97925... |
9,968 | 3-fluorobenzoic acid is a fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3. It is a conjugate acid of a 3-fluorobenzoate. | -1.1808283 2.8553047 -1.9946806 -0.9198154 0.44515145 -4.173433 -3.6619322 2.0194545 -1.8064399 1.3037158 1.5740751 -2.8119442 -0.5730697 2.8992915 1.0147343 -0.93719524 1.719159 -0.22312653 -3.8311098 2.9570336 -2.9268055 -1.8353798 0.006472422 -3.6979334 0.44495553 -0.6025216 0.072243765 1.81494 -0.3186547 -2.1009462... |
71,581,161 | N-heptadecanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. | 1.833697 7.023324 2.8414207 -13.330161 1.3969853 -10.080301 -4.255603 8.556792 -8.524133 4.1312456 8.337746 -15.785601 -0.53249514 -3.8426232 -3.3970811 -5.705166 -4.168509 4.934019 -15.181133 0.3388193 -11.866948 -7.863717 -1.5459926 -20.047455 -3.9136317 11.869961 2.4622858 12.078721 -8.544634 -10.012507 3.2124975 -8... |
121,596,217 | 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as arachidonoyl. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol. | 5.0422006 16.485327 4.472235 -6.7072344 -0.75776106 -17.378862 -4.931656 3.192299 -2.4525132 9.416433 13.573085 -9.19575 -0.7168866 5.1907954 3.1478174 -3.8242722 7.5747466 3.665341 -25.023455 7.858094 -6.5403204 -10.091127 -3.906276 -12.446639 -12.135948 7.395805 3.1081505 15.010777 -5.247183 -9.890472 0.42831078 -6.6... |
21,126,110 | 2-hydroxyadipate(2-) is dicarboxylate anion of 2-hydroxyadipic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyadipic acid. | 1.0470248 2.0366354 0.9862453 -3.114738 -2.2775266 -4.802162 -0.23122235 2.649649 -1.0097862 1.7245667 1.696934 -2.9823158 0.030912116 -1.6621294 -2.0039186 -2.9108555 -1.0058186 -0.064135455 -3.0210245 1.1508563 -4.5863905 -4.386743 -2.484037 -4.491292 -1.4709978 2.4947634 2.3607066 2.292863 -1.4984877 -3.5549283 -2.0... |
56,924,536 | Cadmium nitrate tetrahydrate is a hydrate that is the tetrahydrate form of cadmium nitrate. It has a role as a carcinogenic agent, a genotoxin and a hepatotoxic agent. It is a hydrate, a cadmium salt and an inorganic nitrate salt. It contains a cadmium nitrate. | 4.7253656 7.2686586 0.5598505 -1.0896155 -0.36469716 -4.0851636 -2.8453174 1.5613775 1.2810539 3.7444377 7.4354515 -3.8068812 -0.89610314 0.00033491105 -0.52289 -2.8736398 -3.714007 -1.1798979 -2.2667341 2.7004948 -4.6920104 -1.9873028 -2.7386942 -0.60878813 -4.4427037 -0.47889966 -0.7293712 -0.38871852 -1.7014418 -2.1... |
86,289,852 | Bhos#28 is an omega-hydroxy fatty acid ascaroside that is (3R)-3,16-dihydroxyhexadecanoic acid (oscr#28) in which the hydroxy group at position 16 has been converted to the corresponding ascaroside. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an... | 1.5921208 4.70457 0.91609496 -5.713192 1.3197006 -9.347429 -1.2239417 4.502569 -0.13496041 3.7950459 2.1293893 -7.678046 -3.7020745 0.97374 0.0836674 -1.4508014 1.1188616 1.4046886 -15.2644825 4.178455 -7.053639 -9.8631935 -3.153907 -11.803483 -5.5102024 6.1534095 1.1029248 9.639816 -3.794259 -5.473523 1.4388189 -3.843... |
70,680,368 | N-tricosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d40:1). It derives from a 15-methylhexadecasphing-4-enine. | 3.3545005 7.820239 3.2438095 -15.338191 2.074187 -10.148033 -5.004517 9.684461 -10.682179 5.590046 10.347646 -15.7536335 1.1474966 -4.8991776 -2.8717597 -6.82557 -3.313802 8.421429 -17.370165 -0.45753682 -11.3643875 -7.3268933 -1.1193252 -23.248686 -5.119896 13.818367 2.7264128 15.41249 -10.280425 -9.395564 3.6345565 -... |
12,912,363 | Ginsenoside Rb3 is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-xylopyra... | 3.8134558 14.188827 6.232107 -3.4366772 -6.8230085 -32.8328 -0.5781731 -1.2026149 23.626858 17.213049 7.4903364 -14.293938 -17.910156 26.359577 12.143346 -2.6484284 26.82765 -15.977363 -50.845043 19.333391 -12.017664 -35.531178 -24.14178 -9.411482 -27.306097 5.60745 3.0279412 30.166668 3.1622958 -14.514071 6.2673526 2.... |
71,581,119 | Beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditra... | 2.0595622 15.74201 -0.36714196 -22.535013 -8.374807 -25.429317 -5.465516 13.840272 2.0466268 23.876707 18.767668 -16.87886 7.7552595 12.990584 13.572162 -21.60164 14.947509 -4.1941214 -50.1711 -4.6027317 -5.996361 -27.269962 -21.504797 -27.525265 -19.404291 -0.09351607 9.384318 45.956272 -12.812313 -22.278004 -3.134490... |
151,018 | 5-methoxytryptophan is an L-tryptophan derivative that is L-tryptophan with a methoxy substituent at position 5. It has a role as a metabolite. It derives from a L-tryptophan. It is a tautomer of a 5-methoxy-L-tryptophan zwitterion. | -2.9547675 2.9563034 -1.4395536 -1.2575818 0.86133397 -5.9230857 -3.0014846 1.4350512 -2.0705423 0.03058143 3.8624132 -5.9075265 1.7112508 6.133635 2.6051798 -0.7064527 1.2428087 1.1436378 -8.755132 5.4821386 -4.0040326 -3.253968 -0.21277905 -4.824678 -0.9212062 0.041763425 -0.9796625 4.6274834 -3.076169 -2.9634273 -0.... |
70,679,221 | N-(2-hydroxypentacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. | 2.3872266 11.460635 4.9537134 -15.51282 3.0956452 -20.80761 -4.1821704 10.371682 -5.1415386 6.479062 9.379772 -21.573112 -3.961964 -1.7941632 -2.164708 -7.5939245 -3.937392 3.7874432 -28.309782 4.3682647 -16.769938 -15.15762 -5.5756955 -27.58397 -10.11239 16.31487 3.7551982 17.322937 -10.309926 -13.2953825 4.4390545 -1... |
24,779,162 | 1-tetracosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and octadecanoyl respectively. It derives from an octadecanoic acid and a tetracosanoic acid. | 7.342475 10.554488 5.101377 -15.400423 9.0991 -12.289839 -5.4224124 14.231326 -10.782929 7.4821596 15.366778 -18.82215 3.35249 -4.277486 -3.7365053 -11.083862 -5.318923 13.486378 -24.09361 -1.1351597 -12.752508 -10.104943 -0.10175654 -27.867178 -8.725757 18.504156 -1.0645524 21.042913 -14.430207 -14.393974 1.6434408 -1... |
5,283,034 | 20-hydroxyprostaglandin E2 is a prostaglandin E derivative that is prostaglandin E2 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a prostaglandins E, a secondary allylic alcohol, a primary alcohol and a triol. It derives from a prostaglandin E2. It is a conjugate acid o... | 2.0319233 9.221247 -0.70857286 -4.91239 -1.7138178 -7.599616 -4.150837 2.7868469 -4.1477637 6.238345 5.0183477 -6.311011 -0.8033868 4.840819 0.78317815 -1.7924136 5.904434 2.9506762 -12.746823 5.381203 -4.589576 -7.3477726 -3.4698796 -9.6937895 -5.712651 6.8199997 3.404917 12.148057 -2.852234 -5.4760933 -0.11971301 -4.... |
6,857,724 | Platensimycin is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the oxatetracyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It ... | 3.049424 4.749871 -2.6595142 -5.499531 -2.7381122 -7.030409 -4.111015 4.2444572 2.0698154 5.8165946 7.335505 -6.1588106 -0.6516913 7.062596 4.955335 -2.7851202 12.248677 0.4185689 -14.110738 4.8664255 -4.052665 -15.474061 -4.990505 -2.951897 -1.5969597 1.791545 2.2954664 11.020892 -3.1600485 -8.711072 -0.17644882 -4.25... |
5,121,662 | N-octyl sulfate is an organosulfate oxoanion that is the conjugate base of octyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite, a kairomone and a marine metabolite. It is a conjugate base of an octyl h... | 0.7593887 0.95933497 0.23303393 -2.2767901 1.5744445 -3.6992795 -1.7294128 2.9114537 -1.5224429 2.2966366 4.5223684 -4.5356245 -0.7892926 0.21117109 1.1021612 -3.651991 -1.7821059 1.2316933 -6.1390767 0.96916676 -4.535501 -2.307521 -0.009743959 -5.555345 -1.0070167 1.3097985 -0.36731112 4.0578957 -4.6691403 -1.8723918 ... |
20,843,351 | Glucocochlearin is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocochlearin(1-). | -2.7412245 2.837717 0.7758725 0.09694361 -0.6132647 -13.090467 -0.35175055 -1.0450118 3.8667088 4.4369836 2.0551372 -7.586181 -3.756786 5.2215424 4.897746 -3.062707 1.3440537 -5.88816 -16.48027 8.20122 -6.4430594 -7.6035295 -5.418816 -5.4926515 -5.000575 0.5585551 0.34253567 5.85055 -3.8966115 -5.3147984 -1.4216454 -1.... |
129,626,650 | (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate is a 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic ac... | 2.5421104 3.4781737 2.5946848 -4.746495 1.4078606 -5.107197 -1.3069514 5.420814 -1.8903474 3.4661283 2.5261996 -7.7149343 -1.745881 -2.1024547 -1.7811528 -5.4090276 -1.3785195 3.0502722 -8.786559 0.28597426 -5.226485 -5.407414 -3.7684662 -10.757208 -2.9716854 8.291879 1.2606326 7.6847363 -3.8348143 -5.9569216 0.1082107... |
11,100,652 | (3R)-3-hydroxy-12'-apo-beta-carotenal is an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having an aldehyde group in the 12'-position and an (R)-hydroxy substituent at the 3-position. It has a role as a plant metabolite. It is an enal and an apo carotenoid C25 terpenoid. | 9.242724 8.320714 0.9792415 -7.8421383 -7.7603445 -7.8402953 -9.779476 0.9565655 -7.28442 11.109932 18.346916 -7.0396333 8.437667 10.342596 6.725023 -7.447593 12.659008 -0.7957766 -14.698906 4.4878535 -0.07397245 -9.923353 -5.33645 -7.2663198 -10.485605 0.70187575 10.105221 19.567513 -3.3683305 -11.197363 -1.945408 1.5... |
22,242,539 | 5-aminopentanoate is an amino fatty acid anion that is the conjugate base of 5-aminopentanoic acid. It is a conjugate base of a 5-aminopentanoic acid. | 0.72639215 1.294788 0.20444164 -1.7074713 0.59153306 -2.5944622 -1.2405542 2.3879337 -1.1590503 1.341252 0.7477687 -1.9654534 -0.6399632 -1.4614711 -2.0791237 -1.5892704 -0.25407574 0.3352606 -2.751448 0.26538745 -2.4110029 -2.071308 -1.8740833 -3.415861 -0.1308836 2.2133124 0.35968295 1.8803413 -1.0586746 -2.4889095 -... |
2,762,681 | Tetramethylrosamine is an iminium ion that is the 6-dimethylamino derivative of N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium. Used in the form of its chloride salt as a red-orange fluorescent dye. | -1.9108361 7.044514 -4.195435 -2.8072784 2.2386048 -7.370985 -9.930007 4.2564297 -7.4967403 5.160311 9.23163 -8.955714 -0.8579721 12.125075 9.564892 -4.689328 3.7015917 -0.4467697 -12.371014 5.1369567 -6.1331186 -3.8168678 1.0134195 -5.2265253 1.690089 -0.33878052 -4.5148354 6.162017 -0.6279028 -9.403567 -0.6230247 0.6... |
6,325,870 | Quercetin 3-O-rhamnoside-7-O-glucoside is a quercetin O-glucoside that is quercetin 7-O-beta-D-glucoside carrying an additional alpha-L-rhamnosyl residue at position 3. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a beta-D-glucoside, a quercetin O-glucosid... | -4.7127895 8.0083 1.9154935 -3.067476 0.78126997 -23.954437 -3.27856 2.152607 11.257681 2.7541811 6.646097 -12.98342 -9.387412 19.694878 11.975298 -0.63375133 10.814163 -7.3552427 -32.217064 14.025886 -8.97162 -18.65387 -7.8779664 -9.572661 -5.2396007 1.369858 -0.20252246 11.804026 -0.8825898 -6.144465 1.5633819 -0.436... |
9,589,398 | Glucoalyssin is a thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. It derives from a pentylglucosinolic acid and a glucoberteroin. | -4.1010933 2.6563396 0.74660325 0.988075 2.5203636 -13.181393 0.027341366 0.4041574 3.2818494 6.189569 1.8017668 -8.996856 -3.600151 6.10435 5.2577047 -4.0836763 1.8770094 -4.3315344 -19.219181 7.897073 -7.455035 -6.8498697 -6.0769124 -8.461425 -4.497033 4.08762 -0.54182786 6.1234846 -6.411084 -5.959007 -3.2955647 -1.3... |
440,222 | 13-(beta-D-glucosyloxy)docosanoic acid is a beta-D-glucoside consisting of docosanoic (behenic) acid having a beta-D-glucosyloxy group at position 13. It derives from a docosanoic acid. It is a conjugate acid of a 13-(beta-D-glucosyloxy)docosanoate. | 0.7464438 6.338015 3.1168494 -7.6206017 2.6304543 -13.564239 -1.0607401 5.6662827 -0.55519295 4.0988965 3.5580351 -12.211443 -3.7931077 0.33030236 -0.40741718 -5.3718085 0.25221658 1.6628597 -18.497692 4.361446 -8.370786 -9.514669 -4.0051875 -15.773143 -5.86968 9.139409 1.3326868 10.421766 -5.0875773 -7.5266323 1.71275... |
5,353,737 | Macluraxanthone B is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It... | -1.256639 0.43497586 -2.965486 -3.8020082 -5.6149435 -4.933568 -4.2473683 4.6684017 1.1814321 4.781281 9.951877 -7.648825 2.7789598 15.880857 8.648811 -1.3508689 14.162218 -1.6976178 -17.232887 1.3397584 -4.160775 -8.890032 0.27006269 -8.594535 -0.52061754 -4.790738 2.4204423 14.82687 -5.0770445 -1.5872387 -1.7297149 -... |
2,118 | Alprazolam is a member of the class of triazolobenzodiazepines that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine carrying methyl, phenyl and chloro substituents at positions 1, 6 and 8 respectively. Alprazolam is only found in individuals that have taken this drug. It has a role as an anxiolytic drug, an anticonvuls... | -0.95236874 7.489302 -3.765114 -3.4412284 1.1808151 -4.4033356 -11.878229 2.7962842 -3.4883392 1.9534366 5.8926167 -6.0216465 0.94342643 10.036712 3.1422124 -1.6586924 2.7433872 2.20405 -8.609745 4.725148 -4.709853 0.82285315 -0.58869874 -5.9044304 -0.9909508 -0.8775227 -2.6242938 6.2395597 -2.275917 -5.187316 -1.51669... |
52,952,539 | Lehualide E is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabo... | -1.4391098 3.2544055 -1.8372427 -5.2269154 -1.2148236 -4.7115836 -6.537742 3.3400226 -3.313846 2.5355077 8.664768 -9.283544 2.1664753 12.546578 4.8570986 -4.9552255 4.6652246 1.0848644 -13.3005295 2.6881702 -3.0852358 -4.202723 -0.63894236 -8.771339 -2.4172308 0.01151894 -0.8892503 12.177754 -4.3568316 -4.5565186 0.431... |
52,921,888 | 8(S),15(S)-DiHPETE is an icosanoid that is (5Z,9E,11Z,13E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 8 and 15 (the 8S,15S-stereoisomer). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of an 8(S),15(S)-DiHPE... | 5.691361 8.951289 1.3828678 -6.5546403 -2.2797837 -10.483507 -4.543202 3.3042965 -8.713075 7.6387587 11.778437 -8.757038 4.983238 5.674407 3.410583 -5.3831987 5.378816 5.016868 -14.971742 6.1207104 -5.064598 -5.2693863 -2.5797846 -10.776704 -6.746963 6.620014 6.1606345 15.710237 -7.353068 -7.017148 -3.1443222 -4.395886... |
25,245,514 | P-coumaroylagmatine(1+) is a guanidinium ion obtained by protonation of the imino nitrogen of N-(4-guanidinobutyl)-4-hydroxycinnamamide. It is a conjugate base of a p-coumaroylagmatine. | 1.2490774 5.2986155 -1.5603031 -6.4756274 4.246551 -8.695353 -6.9681187 4.457466 -7.333641 5.68541 9.038707 -8.949125 4.001103 -0.73130554 2.5752003 -5.4657483 0.35369506 -0.21340573 -10.138214 3.3459349 -4.3907676 -3.6465201 -2.379504 -8.309164 -0.77985775 2.618227 2.8249345 6.981771 -4.2865767 -5.791993 -0.6564867 -2... |
16,822 | Dihydroconiferyl alcohol is a member of class of phenols that is 2-methoxyphenol substituted by a 3-hydroxypropyl group at position 4. It has a role as a plant metabolite. It is a primary alcohol and a eugenol. | -1.9992406 1.6533209 1.02335 -2.461061 0.8357513 -3.5878544 -3.1454246 0.69313407 -1.7580922 1.8947333 3.92135 -5.0597315 0.6506107 5.9063544 3.190625 -0.7681547 1.8074492 0.93281305 -5.7924733 2.9300234 -2.31329 -2.2684891 0.28389522 -5.15894 -0.14703894 0.7188801 -0.23844236 5.4973254 -2.0195532 -1.455783 0.643636 -1... |
74,706 | Methyl (indol-3-yl)acetate is the methyl ester of indole-3-acetic acid. It has a role as an antineoplastic agent and a metabolite. It is a member of indoles and a methyl ester. It derives from an indole-3-acetic acid. | -2.1326427 3.3298602 -0.6542113 -0.7069772 0.7279607 -4.9945893 -3.453839 0.90434587 -2.2909784 0.81533337 2.048683 -2.3798704 1.9288528 4.3750167 2.6009593 -1.1565021 2.9231434 1.800448 -5.5077624 3.8953807 -2.3354375 -0.91988444 1.0353838 -3.7123663 -0.14931971 -1.67839 -0.8636023 4.390267 -1.9064554 -2.49127 -2.0111... |
441,876 | Agavoside A is a steroid saponin that consists of (25R)-5alpha-spirostan-3beta-ol substituted by an oxo group at position 12 and a beta-D-galactopyranosyl moiety at position 3 via a glycosidic linkage. It is a monosaccharide derivative, a steroid saponin and an oxaspiro compound. It derives from a hydride of a (25R)-5a... | 6.0143995 8.778 -0.84289885 -1.3694475 -4.876755 -14.352472 -6.821375 -2.2464688 10.992632 10.422702 5.2904997 -5.379333 -8.551403 16.670424 3.4392886 0.89037114 17.268187 -5.158899 -24.033916 12.312941 -8.19065 -18.213879 -16.299984 -0.6668782 -15.424685 3.142385 -0.12883109 18.984715 1.6469337 -8.781797 4.7719374 0.7... |
5,452 | Thioridazine is a phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position. It has a role as a serotonergic antagonist, a H1-receptor antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist, a first generation antipsych... | 2.675733 7.1766796 -2.868173 -1.7801367 2.6405773 -3.921778 -10.785496 1.7966938 -7.1781025 4.5407286 6.373409 -8.250725 -0.6605446 11.100272 2.94681 -0.3328158 6.115402 2.6296337 -5.2597632 5.4426527 -4.2430325 1.4140897 -5.2501745 -6.6635156 -1.1255243 2.30537 -0.7013962 10.793696 -3.3445065 -7.0684133 -0.78744423 -0... |
61,653 | 2,4,5-trimethylthiazole is a 1,3-thiazole that is thiazole in which all three hydrogens are replaced by methyl groups. A Maillard reaction product, it is a flavour component in many cooked foods, including cooked meats and potatoes. It has a role as a Maillard reaction product. | 2.1762004 2.7970276 -3.0732586 -1.8124709 -1.2664511 1.4789785 -1.7806306 1.4067967 -0.21151955 1.0495557 1.9018137 -2.8485353 1.6365306 7.0787024 0.22546512 -2.2583323 1.9035485 -0.5009923 -3.6136239 1.610267 0.05898878 -1.3439656 0.07666893 -0.61413974 -1.7321624 0.0054107755 -0.24917945 2.5102494 -0.8525224 -1.92926... |
128,597 | N(5)-(L-1-carboxyethyl)-L-ornithine is the N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine. It is a L-ornithine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion. | -0.56679714 2.8580425 -1.2834638 -4.0644274 -0.6173572 -4.714923 0.5961025 2.9020216 -2.3812745 0.42902756 2.5665174 -6.0813484 0.55270356 -1.2870774 -1.3955007 -1.9454231 -1.5092077 -0.65335894 -5.9669323 2.9816484 -4.676461 -4.146522 -1.8765908 -5.4627776 -1.9188454 2.1974196 1.6244602 2.3935437 -2.6232367 -4.2124143... |
70,678,848 | Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-Glcp6S is a linear trisaccharide derivative that consists of alpha-L-fucose, beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivati... | -3.2528512 9.071809 3.6097858 0.7935333 1.1839883 -27.121569 2.5307524 -0.6372388 15.676978 5.0333037 0.054046668 -7.5758986 -13.274652 11.861398 8.332057 -3.8033159 5.9292407 -10.017928 -32.607662 14.79151 -9.165453 -18.502394 -12.516572 -5.876017 -11.771818 2.599875 0.95584965 8.039487 0.45910245 -6.4608135 1.5126792... |
41,774 | Acarbose is a tetrasaccharide derivative consisting of a dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl C7 cyclitol moiety [called valienol (or valienamine)] linked via nitrogen to isomaltotriose. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an EC 3.2.1.1 (alpha-amylase) inhibitor an... | -4.461521 12.342498 5.483992 -1.2004752 0.72264904 -28.011068 1.0956514 -0.9619361 17.26304 7.511761 -2.6748238 -7.2733974 -14.4724865 14.618003 8.308838 -2.06983 9.300455 -11.8851795 -35.974197 17.128653 -9.174919 -23.44109 -15.907986 -7.2901473 -13.818479 5.4213805 3.2925067 9.21889 3.1174557 -8.499108 3.8116198 -2.4... |
193,572 | 4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol is an amino disaccharide consisting of N-acetyl-D-glucosamine attached to D-ribitol via a beta-(1->4)-linkage; epitope of Staphylococcus aureus. It has a role as an epitope. | -4.0464344 6.7350416 3.8624856 -3.8785324 -2.2178469 -14.214836 -0.80232525 0.016618907 4.3163023 2.6624591 3.1186914 -6.267481 -6.0070887 3.2377896 1.3101262 -0.20632602 1.8446169 -6.0471816 -17.332525 8.075665 -6.5944395 -11.031051 -6.6959496 -5.5854363 -4.913167 2.1473012 3.0666897 5.207765 0.31650752 -6.915667 3.15... |
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