anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@H](C)[C@@H](C)O)C2=CO1)C)Cl is an azaphilone that is the 4'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O[C@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)CO)O)NC(=O)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)O)O is a branched amino octasaccharide comprising a linear hexasaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->4), (1->6), (1->3), (1->4) and (1->4), to the GlcNac and GalNAc residues of which are also (1->3) linked alpha-L-galactose and beta-D-galactose residues respectively. It has a role as an epitope. It is an amino octasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O is A  triterpenoid saponin that is the  glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid. It has the role of EC 3.4.21.5 (thrombin) inhibitor . It has the role of plant metabolite . It is a conjugate acid of glycyrrhizinate(3-) .    It is also related to or classified as enone  . It is also related to or classified as glucosiduronic acid , pentacyclic triterpenoid , tricarboxylic acid , triterpenoid saponin .
The molecule O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O is the conjugate base of trans-5-O-(4-coumaroyl)-D-quinic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CC)O C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CC)O is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has S-configuration. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of 18(S)-HEPE(1-) . It is also related to or classified as 18-HEPE  .
The molecule [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C is A cholestanoid that is 5alpha-cholest-7-ene substituted by a beta-hydroxy group at position 3 and two methyl groups at position 4. It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .
The molecule C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C is a steroid acid anion that is the conjugate base of 3beta-hydroxycholest-5-en-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxycholest-5-en-26-oic acid.
The molecule CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O is a polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus. It is a polymyxin and a peptide antibiotic.
The molecule COc1ccc2[nH]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C COc1ccc2[nH]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C is A 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has S configuration at the sulfur atom. An inhibitor of gastric acid secretion, it is used (generally as its sodium or magnesium salt) for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has the role of histamine antagonist . It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . It has the role of anti-ulcer drug . It is a conjugate acid of esomeprazole(1-) . It is also related to or classified as 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole  .
The molecule N(CCCC[C@@H](C(O)=O)N)S(C1=CC=CC2=C1C=CC=C2N(C)C)(=O)=O N(CCCC[C@@H](C(O)=O)N)S(C1=CC=CC2=C1C=CC=C2N(C)C)(=O)=O is an L-lysine derivative with a dansyl group at the N(6)-position. It has the role of epitope .  It is also related to or classified as sulfonamide  . It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .
The molecule C(COP(=O)([O-])OC[C@H](CO)O)[NH3+] is zwitterionic form of sn-glycero-3-phosphoethanolamine arising from transfer of a proton from the phospho to the amino group; major species at pH 7.3. It is an enantiomer of a 2-ammonioethyl (2R)-2,3-dihydroxypropyl phosphate zwitterion. It is a tautomer of a sn-glycero-3-phosphoethanolamine.
The molecule [C@H]([C@@H]([C@H](C(=O)O)O)O)([C@H](C(=O)O)O)O is the L-enantiomer of idaric acid. It is a conjugate acid of a L-idarate(1-). It is an enantiomer of a D-idaric acid.
The molecule OC1C=CC=C(C1O)C([O-])=O OC1C=CC=C(C1O)C([O-])=O is conjugate base of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule C=1(C(=CN=C(C1O)C)C=O)C(=O)O C=1(C(=CN=C(C1O)C)C=O)C(=O)O is A pyridinemonocarboxylic acid that is pyridine-4-carboxylic acid substituted by a methyl group, hydroxy group and formyl group at positions 2,3 and 5, respectively. It is a conjugate acid of 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate . It is also related to or classified as methylpyridines , pyridinemonocarboxylic acid , monohydroxypyridine , pyridinecarbaldehyde .
The molecule CC1=CC(=C(N1)/C=C\\2/C3=CC=CC=C3NC2=O)C is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group. It has a role as an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis modulating agent. It is a member of pyrroles, a member of oxindoles and an olefinic compound. It derives from a 3-methyleneoxindole.
The molecule C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)OP(=O)(O)O is a ketoaldonic acid phosphate that is the 6-phospho derivative of 2-dehydro-D-gluconic acid. It has a role as a mouse metabolite. It derives from a 2-dehydro-D-gluconic acid. It is a conjugate acid of a 6-phospho-2-dehydro-D-gluconate(1-).
The molecule C1=CC=C(C=C1)[C@@H]2C(=O)NC(=O)N2 is a D-5-monosubstituted hydantoin that is imidazolidine-2,4-dione in which the pro-R hydrogen at position 5 has been replaced by a phenyl group.
The molecule C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O is A 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has S-configuration. It has the role of human xenobiotic metabolite . It is a conjugate acid of 15(S)-HEPE(1-) . It is also related to or classified as 15-HEPE  .
The molecule CC(C)[C@H](C(=O)C1=CNC2=CC=CC=C21)O is an indole alkaloid that is 1H-indole substituted by a (2R)-2-hydroxy-3-methylbutanoyl group at position 3. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, a secondary alcohol, an aromatic ketone and a secondary alpha-hydroxy ketone.
The molecule C12=C(NC(=O)N1)NC(=O)NC2=O is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.
The molecule [H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O [H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O is viomycin protonated to pH 7.3. It has the role of antitubercular agent . It is a conjugate acid of viomycin . It is also related to or classified as cyclic peptide cation .
The molecule COc1cccc(C(O)=O)c1N COc1cccc(C(O)=O)c1N is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 3 is substituted by a methoxy group. It is a metabolite of kynurenine. It has the role of mammalian metabolite . Its functional parent is anthranilic acid . It is a conjugate acid of 3-methoxyanthranilate . It is also related to or classified as aminobenzoic acid , benzoic acids .
The molecule [H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C [H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C is 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as Delta(14) steroid  . It is also related to or classified as 3beta-sterol  .
The molecule C(\CCCC([O-])=O)=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O C(\CCCC([O-])=O)=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O is an icosanoid anion that is the conjugate base of 18(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of anti-inflammatory agent . It has the role of mouse metabolite .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HEPE(1-) .
The molecule CCCCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltriacontanoic acid. It has a role as an allergen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule CC(C)CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of leucine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a leucine derivative. It derives from an indole-3-acetic acid.
The molecule C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)O is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B. It is a conjugate base of a colistimethate B.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA.
The molecule OC[C@@]1(O)COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O OC[C@@]1(O)COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O is dianion of UDP-D-apiose arising from deprotonation of both OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule [O-]c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O [O-]c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O is A phenolate anion obtained from 2,4-dinitrophenol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial xenobiotic metabolite . It is also related to or classified as phenolate anion .
The molecule C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C is a bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is a bile acid glycine conjugate, a 12alpha-hydroxy steroid and a steroid sulfate. It derives from a glycodeoxycholic acid.
The molecule C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)OC)O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/O)C is an organic heterotricyclic compound and tetramic acid derivative originally isolated from an unidentified oligosporic actinomycete strain (no. E864-861) and found to be active against both Gram-positive and Gram-negative anaerobic bacteria as well as some aerobic bacteria such as Streptococci. The methyl ester of nocamycin E. It has a role as an antibacterial agent and a bacterial metabolite. It is a spiroketal, a methyl ester, a gamma-lactam, an organic heterotricyclic compound, an olefinic compound, an enol and a member of tetramic acids. It derives from a nocamycin E. It is a conjugate acid of a nocamycin I(1-).
The molecule CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-] is a polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z,17Z)-icosatrienoic acid, 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 an all-cis-icosa-11,14,17-trienoic acid.
The molecule C(\CC)=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O C(\CC)=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O is an icosanoid anion that is the conjugate base of 15(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of anti-inflammatory agent . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HEPE(1-) .
The molecule C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H](C4(C)C)O)C)[H] C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H](C4(C)C)O)C)[H] is A 3beta-sterol formed formally by loss of a methyl group from the 14-position of lanosterol. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is lanosterol . It is also related to or classified as 3beta-sterol  .
The molecule CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C4C(=O)CC(OC4=C3O)(C)C)C)C=O)O is a member of the class of depsidones that is 3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a polyphenol.
The molecule COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.[Na+] is an organic sodium salt. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains a pantoprazole(1-).
The molecule COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C is an organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole. It is also related to or classified as organic anion .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC[C@H](CC(=O)O)O)O)O is an omega-hydroxy fatty acid ascaroside that is oscr#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#18 and a (3R)-3,11-dihydroxyundecanoic acid. It is a conjugate acid of a bhos#18(1-).
The molecule CC(=O)[O-].CC(=O)[O-].O.[Ca+2] is the monohydrate of calcium acetate. It has a role as a chelator. It contains a calcium acetate.
The molecule CCCCCCCCC(C(CCCCCCCC(=O)O)O)O is a hydroxy-fatty acid formally derived from octacecanoic (stearic) acid by hydroxy substitution at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 9,10-dihydroxystearate.
The molecule O[C@H]1CSSC[C@H]1O O[C@H]1CSSC[C@H]1O is the cyclic form of dithioerythritol. It is also related to or classified as organic disulfide  . It is also related to or classified as dithianes .
The molecule C(C(=O)/C=C\\C(=O)[O-])C(=O)[O-] is a 4-oxohex-2-enedioate that is the conjugate base of maleylacetic acid. It is a conjugate base of a maleylacetic acid.
The molecule C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@@]34[C@@]2(C3)CC[C@H]5[C@]4([C@@H](C[C@@H]6[C@@]5(CC[C@H](C6(C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O)O)C is a triterpenoid saponin that is 24,25-epoxy-13,30-cyclodammarane-3,7,23-triol attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, an acetate ester, an epoxide, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a secondary alcohol.
The molecule C(CCCCCCCCCCC(=O)O)N C(CCCCCCCCCCC(=O)O)N is an omega-amino fatty acid that is dodecanoic acid in which one of the terminal amino hydrogens has been replaced by an amino group. It has the role of bacterial metabolite . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as omega-amino fatty acid .
The molecule C(S(=O)(O)=O)CNC(=N)N C(S(=O)(O)=O)CNC(=N)N is the N-amidino derivative of taurine. Its functional parent is taurine .  It is also related to or classified as organosulfonic acid  . It is also related to or classified as guanidines .
The molecule C([C@H](C(O)=O)N)C1=CC=CC=C1F C([C@H](C(O)=O)N)C1=CC=CC=C1F is A 2-fluorophenylalanine that has D-configuration. It is also related to or classified as 2-fluorophenylalanine  . It is also related to or classified as D-phenylalanine derivative .
The molecule O1C(C1C2=CC=CC=C2)(C)C(O)=O O1C(C1C2=CC=CC=C2)(C)C(O)=O is 2-methyl-3-phenyloxirane-2-carboxylic acid. It is also related to or classified as epoxide  . It is also related to or classified as carboxylic acid  .
The molecule C1=C([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O)CO is a nucleotide conjugate consisting of CDP joined at the 1-position of valienol via a diphosphate linkage. It has a role as a bacterial xenobiotic metabolite. It is a nucleotide conjugate and a cyclitol phosphate. It derives from a GDP. It is a conjugate acid of a GDP-valienol(2-).
The molecule CN1C(=CC(=N1)C2=CC=C(C=C2)Cl)OCC3=CC=CC=C3/C(=C\\OC)/C(=O)OC is an enoate ester that is the methyl ester of (2E)-2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoic acid. A broad spectrum fungicide used to control a variety of diseases on rice, vegetables and teas. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of pyrazoles, a member of monochlorobenzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
The molecule C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCS(O)(=O)=O)=O)OO C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCS(O)(=O)=O)=O)OO is A fatty acid-taurine conjugate derived from N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)]-icosatetraenoic acid. It has the role of mouse metabolite . Its functional parent is 15(S)-HPETE . It is a conjugate acid of N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .
The molecule C1C[C@H](N(C1)C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)N)C(=O)N[C@@H](CO)C(=O)O is a tetrapeptide composed of two L-asparagine units, L-proline and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-proline and a L-serine.
The molecule CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O is an acyl-CoA(4-) that is the tetraanion of feruloyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a feruloyl-CoA.
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@H]3[C@@H]([C@@H]([C@@H](O[C@H]3O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O)NC(=O)C)C)O)O)C)O)O)O)O)O is an amino tetrasaccharide consisting of three alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by two (1->2)- and one (1->3)-linkages, respectively. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@@H](CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O)O)O)O is a trehalose monomycolate that is alpha,alpha-trehalose 6-phosphate carrying an additional mycolyl substituent at position 6'. It is a trehalose monomycolate, a monoacyl alpha,alpha-trehalose and a trehalose phosphate.
The molecule C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] is conjugate base of dTDP-4-amino-4,6-dideoxy-D-glucose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)O is a L-serine derivative. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-(2,3-dihydroxybenzoyl)-L-serinate.
The molecule C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin J acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin J acid.
The molecule ClCc1ccccc1 ClCc1ccccc1 is A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine. It is also related to or classified as benzyl chlorides .
The molecule C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O is a glycosyloxyisoflavone that is 7-hydroxyisoflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It derives from a 7-hydroxyisoflavone.