mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O</smiles> is an N-glycosyl compound that consists of 5,6-diaminouracil in which one of the hydrogens on the 6-amino function is substituted by a 5-phospho-beta-D-ribosyl residue. It has the role of Escherichia coli metabolite. It is a conjugate acid of 5-amino-6-(5-phospho-D-ribosylamino)uracil(2-). It is also related to or classified as N-glycosyl compound . It is also related to or classified as aminouracil, ribose monophosphate.
The molecule <smiles>C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O</smiles> is a benzoate ester resulting from the formal condensation of the carboxy group of 2,5-dihydroxybenzoic acid with the hydroxy group of phenylmethanol. It has a role as a plant metabolite. It is a benzoate ester, a member of phenols and a benzyl ester. It derives from a 2,5-dihydroxybenzoic acid.
The molecule <smiles>C[C@H](CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#18-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCN\\1C2=CC=CC=C2O/C1=C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC.[I-]</smiles> is a C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye, an organic iodide salt and a member of 1,3-benzoxazoles. It contains a C7-oxacyanine cation.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]([C@@H](C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with one of the hydroxy groups of D-tartaric acid. It derives from a ferulic acid and a D-tartaric acid. It is an enantiomer of a (2R,3R)-trans-fertaric acid.
The molecule <smiles>CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an all-trans-4-hydroxyretinoic acid.
The molecule <smiles>CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is A quadruply-charged ammonium ion arising from protonation of the four free amino groups of N(6')-acetylkanamycin; major species at pH 7.3. It is a conjugate acid of N(6')-acetylkanamycin B. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@H](c1c[nH]cn1)c1cccc(C)c1C</smiles> is dexmedetomidine. It has the role of analgesic. It has the role of non-narcotic analgesic. It has the role of alpha-adrenergic agonist. It has the role of sedative. It is also related to or classified as medetomidine .
The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])C2=CC(=O)C[C@@]1(C)C(O)=O</smiles> is A tetracyclic diterpenoid obtained by catabolism of gibberellin A51. It has the role of metabolite. Its functional parent is gibberellin A51.  It is also related to or classified as enone . It is also related to or classified as dicarboxylic acid, tetracyclic diterpenoid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 15-oxo-HETE-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#10, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#10.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
The molecule <smiles>C(C[C@@]([H])(/C(=N/C/C(=N/[C@](CC(=O)O)([H])/C(=N/[C@](CO)([H])C(=O)O)/O)/O)/O)N)CNC(=N)N</smiles> is Arg-Gly-Asp-Ser peptide. It has the role of anti-inflammatory agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>S([O-])(=O)(=O)CCNC1CCCCC1.[Na+]</smiles> is Ethanesulfonic acid, 2-(cyclohexylamino)-, monosodium salt. It is also related to or classified as amine .
The molecule <smiles>C[C@H](CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#18. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)[O-].CC(=O)[O-].[Ca+2]</smiles> is the calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces. It has a role as a chelator. It contains an acetate.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a beta-D-xylopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone, a xylose derivative and a monosaccharide derivative.
The molecule <smiles>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/CCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-dodecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-dodecenedioyl-CoA.
The molecule <smiles>CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 14,15-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as EET(1-), polyunsaturated fatty acid anion, icosanoid anion.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2S,3r,4R,5S,6r-stereoisomer). It has the role of plant metabolite. It is also related to or classified as methyl myo-inositols.
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1</smiles> is A flavan-3,3',4',5,5',7-hexol that has (2S,3S)-configuration. It is also related to or classified as flavan-3,3',4',5,5',7-hexol .
The molecule <smiles>C1=CC=C2C(=C1)[C@]34CC[NH+]5CC6=CCOC([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2C(C)=O)[H])[H])O</smiles> is major microspecies at pH 7.3. It is also related to or classified as primary alcohol . It is also related to or classified as acetamides, organic heterohexacyclic compound, indole alkaloid cation.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11-oxo-ETE. It has the role of human xenobiotic metabolite. Its functional parent is 11-oxo-ETE. It is a conjugate acid of 11-oxo-ETE-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA .  It is also related to or classified as enone . It is also related to or classified as unsaturated fatty acyl-CoA, oxo-fatty acyl-CoA.
The molecule <smiles>COCC(=O)NC\C=C\C1=CC2=C(C=C1)N=CN=C2NC1=CC(C)=C(OC2=CN=C(C)C=C2)C=C1</smiles> is A 2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide in which the double bond adopts a trans-configuration. It is a potent inhibitor of HER2/ErbB2 (IC50 = 10 nM) and exhibits anti-cancer activity. It has the role of antineoplastic agent. It has the role of hepatotoxic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as 2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide .
The molecule <smiles>C[C@H](CCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#18. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is acetate where the methyl group has been hydroxylated. It has a role as a human metabolite and an algal metabolite. It derives from an acetate. It is a conjugate base of a glycolic acid.
The molecule <smiles>CC(=CCC1=C2C(=C(C(=C1OC)O)O)OC3=CC=CC(=C3C2=O)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4 and 8, a methoxy group at position 2 and a prenyl group at position 1. Isolated from Cratoxylum celebicum and the roots of Cratoxylum cochinchinense, it exhibits cytotoxic and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a member of xanthones, a polyphenol and an aromatic ether.
The molecule <smiles>C1=C(NC=N1)CC(C(=O)[O-])O</smiles> is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(imidazol-5-yl)lactic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(5S,6R,9S)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]\\1([C@@H](/C/2=C/C3=NC(=C(C3CC(=O)[O-])CCC(=O)[O-])CC4=C(C(=C([N-]4)/C=C\\5/[C@@]([C@@H](C(=N5)/C=C1\\[N-]2)CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-2; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-2.
The molecule <smiles>CN(Cc1c(Cl)cccc1Cl)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O</smiles> is an  alanine derivative that is alanine substituted by  a methyl and a 2,6-dichlorobenzyl group at N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is also related to or classified as dichlorobenzene . It is also related to or classified as quinolines, tertiary amino compound, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=C(O)C=C3O)C1=C2C=C3OC(C)=CC(=O)C3=C(O)C2=C(O)C=C1O</smiles> is A binaphthopyran resulting from the formal oxidative coupling at position 9 of two molecules of 5,6,8-trihydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one. It has the role of Aspergillus metabolite. It is a conjugate acid of ustilaginoidin A(2-).  It is also related to or classified as phenols . It is also related to or classified as binaphthopyran, naphtho-gamma-pyrone, benzochromenone.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 11-oxo-HETE-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#16-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)(C)NC[C@H](COC1=CC=CC2=C1C[C@@H]([C@@H](C2)O)O)O</smiles> is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2S,3R,2'S)-nadolol.
The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN</smiles> is a N2-acyl-L-ornithine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N(2)-succinyl-L-ornithinate(1-).
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a N-acylglycinate that is the conjugate base of glycochenodeoxycholic acid. It has a role as a human metabolite. It is a N-acylglycinate and a cholanic acid conjugate anion. It is a conjugate base of a glycochenodeoxycholic acid.
The molecule <smiles>[C@H]1(N2C(NC(=O)C=C2)=O)[C@@H](CCC1)OCP(=O)(O)O</smiles> is A phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry. Its functional parent is uracil. Its functional parent is phosphonic acid. It is also related to or classified as phosphinic acids.
The molecule <smiles>OC(=O)C\C=C\C=C/C=C=CC#CC#C</smiles> is A straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at positions 7-9 and triple bonds at positions 10 and 12. It is also related to or classified as long-chain fatty acid .    It is also related to or classified as terminal acetylenic compound . It is also related to or classified as allenic fatty acid, acetylenic fatty acid, straight-chain fatty acid, polyunsaturated fatty acid.
The molecule <smiles>O=S(=O)(N1CC2=C(C=CC(=C2)C#N)N(CC2=CN=CN2)C[C@H]1CC1=CC=CC=C1)C1=CC=CS1</smiles> is A member of the class of benzodiazepines that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine substituted by (1H-imidazol-5-yl)methyl, benzyl, (thiophen-2-yl)sulfonyl, and cyano groups at positions 1, 3R, 4 and 7, respectively. It is a potent inhibitor of farnesyltransferase (IC50 = 1.35nM) which was under clinical development for the treatment of solid tumors. It has the role of antineoplastic agent. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as nitrile .     It is also related to or classified as sulfonamide . It is also related to or classified as benzenes, benzodiazepine, imidazoles, thiophenes.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A 5-deoxyribose phosphate consisting of 5-deoxy-alpha-D-ribose having the phospho group located at the 1-position. Its functional parent is 5-deoxy-alpha-D-ribofuranose. Its functional parent is alpha-D-ribose 1-phosphate. It is a conjugate acid of 5-deoxy-alpha-D-ribose 1-phosphate(2-). It is also related to or classified as 5-deoxyribose phosphate.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5R,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ON=C1C2=C(C=CC(=C2)S(=O)(=O)NC2CCCCC2)C2=C1C=C(C=C2)S(=O)(=O)NC1CCCCC1</smiles> is A fluorene that is N-9H-fluoren-9-ylidenehydroxylamine substituted by N-cyclohexylsulfonyl groups at positions 2 and 7. It induces ferroptosis via degradation of GPX4 and also binds and activates squalene synthase. It has the role of ferroptosis inducer. It has the role of EC 1.11.1.9 (glutathione peroxidase) inhibitor. Its functional parent is 9-hydroxyiminofluorene-2,7-disulfonamide.  It is also related to or classified as ketoxime . It is also related to or classified as sulfonamide . It is also related to or classified as fluorenes.
The molecule <smiles>C12=C(N[C@@](C(C(C)O)O)(CN1)[H])C(NC(=N2)N)=O</smiles> is A 5,6,7,8-tetrahydrobiopterin in which the stereocentre at position 6 has R-configuration. It is also related to or classified as 5,6,7,8-tetrahydrobiopterin .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#16. It is also related to or classified as organic molecular entity.
The molecule <smiles>C/C(=N/O)/C(=O)O</smiles> is an oxime obtained via formal condensation of pyruvic acid with hydroxylamine. It is a conjugate acid of a pyruvate oxime.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid anion that is the conjugate base of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid.
The molecule <smiles>C[N+](C)(C)CC(=O)[O-]</smiles> is the amino acid betaine derived from glycine. It has a role as a fundamental metabolite. It is an amino-acid betaine and a glycine derivative. It is a conjugate base of a N,N,N-trimethylglycinium.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having nine prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>[H]C(=O)C(O)C1=CC=C(O)C(OC)=C1</smiles> is A member of the class of glycolaldehydes that is 3,4-dihydroxymandelaldehyde in which the hydroxy group at position 4 is replaced by a methoxy group. It has the role of mouse metabolite. Its functional parent is 3,4-dihydroxymandelaldehyde.   It is also related to or classified as phenols . It is also related to or classified as glycolaldehydes, monomethoxybenzene.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O</smiles> is dianion of GDP-4-dehydro-6-deoxy-alpha-D-mannose arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> is zwitterionic form of L-histidine having an anionic carboxy group and a protonated alpha-amino group. It is also related to or classified as polar amino acid zwitterion . It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS(O)(=O)=O)[H])C)[H])[H]</smiles> is A steroid sulfate that is (24S)-24-hydroxycholesterol in which both hydroxy hydrogens have been replaced by sulfo groups. Its functional parent is (24S)-24-hydroxycholesterol. It is a conjugate acid of (24S)-hydroxycholesterol 3,24-disulfate(2-). It is also related to or classified as steroid sulfate.
The molecule <smiles>CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 11,12-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as EET(1-), polyunsaturated fatty acid anion.
The molecule <smiles>NCC(=O)CCC(O)=O</smiles> is the simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has the role of antineoplastic agent. It has the role of photosensitizing agent. It has the role of dermatologic drug. It has the role of prodrug. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is 4-oxopentanoic acid. It is a conjugate acid of 5-aminolevulinate. It is also related to or classified as delta-amino acid, 4-oxo monocarboxylic acid.
The molecule <smiles>[H][C@]1(C\C=C(C)/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)C(\C)=C\C1=CSC(C)=N1</smiles> is an epithilone that is epithilone C in which the hydrogen at position 13 of the oxacyclohexadec-13-ene-2,6-dione macrocycle has been replaced by a methyl group. It has the role of microtubule-stabilising agent. It is also related to or classified as epothilone.
The molecule <smiles>[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]S([O-])(=O)=O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]</smiles> is tetracopper hexahydroxide sulphate. It has the role of fungicide. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](CCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#16. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCNC1=NC(=NC(=N1)Cl)NCC</smiles> is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)[C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is a glycosylceramide in which alpha-D-glucuronic acid is linked glycosidically to a 3-hydroxy-2-{[(2R)-2-hydroxynonadecanoyl]amino}icosyl moiety. Present in the cell walls of Sphingomonas bacteria.