The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by an alpha-L-Fuc-(1->6)-[beta-D-GalNAc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC</smiles> is a triglyceride formed by esterification of the three hydroxy groups of glycerol with elaidic acid. It derives from an elaidic acid.


The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C4O[C@](O)(CC(C4=C(O)C=5C3=CC(OC)=CC5OC)=O)C)C6=CC(OC)=CC(=C6C2O)OC</smiles> <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C4O[C@](O)(CC(C4=C(O)C=5C3=CC(OC)=CC5OC)=O)C)C6=CC(OC)=CC(=C6C2O)OC</smiles> is 2-hydroxydihydronigerone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(OC)CCCCCCCCC/C=C/C/C=C/C/C=C/CC</smiles> <smiles>O=C(OC)CCCCCCCCC/C=C/C/C=C/C/C=C/CC</smiles> is cis-11,14,17-eicosatrienoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(NCCO)=O)O1</smiles> <smiles>C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(NCCO)=O)O1</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 8,9-double bond of anandamide. It has the role of human xenobiotic metabolite . Its functional parent is anandamide . Its functional parent is 8,9-EET . It is also related to or classified as N-(long-chain-acyl)ethanolamine  . It is also related to or classified as oxidized N-(fatty acyl)-ethanolamine  . It is also related to or classified as epoxide  .  It is also related to or classified as N-(polyunsaturated fatty acyl)ethanolamine  . It is also related to or classified as endocannabinoid .


The molecule <smiles>C(CC(C(=O)O)N)CN</smiles> is an alpha-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5. It has a role as a human metabolite, a Daphnia magna metabolite, an algal metabolite and an Escherichia coli metabolite. It is a conjugate base of an ornithinium(1+). It is a conjugate acid of an ornithinate.


The molecule <smiles>C[C@@H]1N[C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)N1</smiles> <smiles>C[C@@H]1N[C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)N1</smiles> is an alkaloid that forms a major component of the papaya leaves and has been shown to exhibit cardiovascular effects. It has the role of cardiovascular drug . It has the role of plant metabolite .  It is also related to or classified as alkaloid  . It is also related to or classified as macrodiolide .


The molecule <smiles>[O-]C(CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1C/C=C\CC)=O</smiles> <smiles>[O-]C(CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1C/C=C\CC)=O</smiles> is A (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate in which the chiral centres at positions 16 and 17 both have S-configuration. An intermediate of specialised proresolving mediators. It is also related to or classified as (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate  .


The molecule <smiles>O=c1cccc2[C@@H]3C[C@@H](Cn12)[C@H]1CCCN1C3</smiles> <smiles>O=c1cccc2[C@@H]3C[C@@H](Cn12)[C@H]1CCCN1C3</smiles> is Camoensine.    It is also related to or classified as delta-lactam  . It is also related to or classified as bridged compound , organic heterotetracyclic compound , indolizines .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C=C1C3=CC=C(O)C=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C=C1C3=CC=C(O)C=C3</smiles> is 4'-Hydroxy-5,6,7,8-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is (6R,7R,8S)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCC/C=C/CC(=C1C(=O)CC(CC1=O)O)O</smiles> is a polyketide that consists of cyclohex-2-en-1-one substituted by hydroxy groups at positions 3 and 5 and a hexadec-3-enoyl group at position 2 (the 3E stereoisomer). It is isolated form the leaves of Virola sebifera an exhibits cytotoxic activity against human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a polyketide, an enol and an enone.


The molecule <smiles>O=C(OC)CCCCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O=C(OC)CCCCCCCCC/C=C\CCCCCCCC</smiles> is cis-11-eicosenoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC(NCCO)=O)O1</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC(NCCO)=O)O1</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 5,6-double bond of anandamide. It has the role of human xenobiotic metabolite . Its functional parent is anandamide . Its functional parent is 5,6-EET . It is also related to or classified as N-(long-chain-acyl)ethanolamine  . It is also related to or classified as oxidized N-(fatty acyl)-ethanolamine  . It is also related to or classified as epoxide  .  It is also related to or classified as N-(polyunsaturated fatty acyl)ethanolamine  . It is also related to or classified as endocannabinoid .


The molecule <smiles>CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F</smiles> <smiles>CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F</smiles> is 6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is beta-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>COC1=C(C=CC(=C1)C2=NNC(=O)C=C2)OC(F)F</smiles> is a pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, a peripheral nervous system drug, an anti-asthmatic drug and a bronchodilator agent. It is an organofluorine compound and a pyridazinone.


The molecule <smiles>C=1(C(=CC=C(C1)O)O)C/C=C(/CC/C=C(\C)/CO)\C</smiles> <smiles>C=1(C(=CC=C(C1)O)O)C/C=C(/CC/C=C(\C)/CO)\C</smiles> is isoalliodorol. Its functional parent is geranylhydroquinone .  It is also related to or classified as terpenoid  . It is also related to or classified as polyprenylhydroquinone .


The molecule <smiles>[O-]C(CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O</smiles> <smiles>[O-]C(CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O</smiles> is A (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate in which the chiral centre at position 14 has S-configuration. It is also related to or classified as (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate  .


The molecule <smiles>CC(O)COP([O-])([O-])=O</smiles> <smiles>CC(O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-hydroxypropyl dihydrogen phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1O[C@H]([C@@](O)(C)[C@@H]2[C@@]([C@H]1O)(O)[C@@H]3[C@H](CC(C)=CC3)C=C2C)[C@H](CC)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1O[C@H]([C@@](O)(C)[C@@H]2[C@@]([C@H]1O)(O)[C@@H]3[C@H](CC(C)=CC3)C=C2C)[C@H](CC)C</smiles> is Pyrenulic acid F. It is also related to or classified as medium-chain fatty acid  .


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(=C(C=C4)Cl)Cl</smiles> <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(=C(C=C4)Cl)Cl</smiles> is N-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-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>COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O</smiles> <smiles>COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O</smiles> is the conjugate acid of nororientaline; major species at pH 7.3. It is a conjugate acid of nororientaline . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(=O)N[C@@H](CSC(=O)C(CO)O)C(=O)O</smiles> is an S-substituted N-acetyl-L-cysteine that is the thioester obtained by formal condensation of the carboxy group of glyceric acid with the thiol group of N-acetyl-L-cysteine. It is a S-substituted N-acetyl-L-cysteine and a thioester. It derives from a glyceric acid.


The molecule <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCC</smiles> is methyl arachidate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C([C@H](CSCC=C(C)C)[NH3+])(=O)[O-]</smiles> <smiles>C([C@H](CSCC=C(C)C)[NH3+])(=O)[O-]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-prenyl-L-cysteine; major species at pH 7.3.  It is also related to or classified as L-alpha-amino acid zwitterion  . It is also related to or classified as S-polyprenyl-L-cysteine zwitterion .


The molecule <smiles>C1=CC(=CC=C1C(=O)NNC(=O)C2=NC=CN=C2)Cl</smiles> <smiles>C1=CC(=CC=C1C(=O)NNC(=O)C2=NC=CN=C2)Cl</smiles> is N'-[(4-chlorophenyl)-oxomethyl]-2-pyrazinecarbohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>COc1c(O)ccc(C=CC)c1C</smiles> <smiles>COc1c(O)ccc(C=CC)c1C</smiles> is an isoeugenol derivative carrying a 3-methyl substituent. Its functional parent is isoeugenol . It is also related to or classified as phenylpropanoid .


The molecule <smiles>CC(C(=O)NC1=C(C=C(C=N1)Cl)Cl)OC(=O)C2=CC=C(S2)[N+](=O)[O-]</smiles> <smiles>CC(C(=O)NC1=C(C=C(C=N1)Cl)Cl)OC(=O)C2=CC=C(S2)[N+](=O)[O-]</smiles> is 5-nitro-2-thiophenecarboxylic acid [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] ester. It is also related to or classified as thiophenes , C-nitro compound .


The molecule <smiles>C1COCCN1CCS(=O)(=O)O</smiles> is a Good's buffer substance, pKa = 6.15 at 20 ℃. It is an organosulfonic acid and a MES. It is a conjugate acid of a 2-(N-morpholino)ethanesulfonate. It is a tautomer of a 2-(N-morpholiniumyl)ethanesulfonate.


The molecule <smiles>C(CCC([O-])=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C[C@H](C/C=C\CC)O</smiles> <smiles>C(CCC([O-])=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C[C@H](C/C=C\CC)O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of Delta(12)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>Cl.CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2</smiles> <smiles>Cl.CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2</smiles> is the hydrochloride salt of zavegepant. It is a calcitonin gene-related peptide receptor antagonist administered as a nasal spray for the acute treatment of migraine with or without aura in adults. It has the role of calcitonin gene-related peptide receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>O1C2=C(C(=O)C=C1C=3C=C(OC)C(OC)=C(O)C3)C=CC(OC)=C2OC</smiles> <smiles>O1C2=C(C(=O)C=C1C=3C=C(OC)C(OC)=C(O)C3)C=CC(OC)=C2OC</smiles> is 3'-Hydroxy-4',5',7,8-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>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)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a branched trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted to the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively. It derives from an alpha-(1->3)-galactobiose and an alpha-L-fucose.


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N3N=C(N=[N+]3C4=CC=CC=C4)C5=CC=CC=C5)OC)N6N=C(N=[N+]6C7=CC=CC=C7)C8=CC=CC=C8.[Cl-].[Cl-]</smiles> is an organic chloride salt having tetrazolium blue(1+) as the counterion. It has a role as a dye. It contains a tetrazolium blue(2+).


The molecule <smiles>O=C(OC)CCCCCCC/C=C/C/C=C/CCCCC</smiles> <smiles>O=C(OC)CCCCCCC/C=C/C/C=C/CCCCC</smiles> is methyl linolelaidate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[C@@H]1(OS([O-])(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)[H])[H])[H])C</smiles> <smiles>[C@@H]1(OS([O-])(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)[H])[H])[H])C</smiles> is A steroid sulfate oxoanion that is the conjugate base of (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>C(CC/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O)CCO</smiles> is an icosanoid anion that is the conjugate base of 12,20-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It derives from a 12-HETE(1-). It is a conjugate base of a 12,20-DiHETE.


The molecule <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O</smiles> <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O</smiles> is an octuply-charged cyclic tetrapyrrole anion arising from global deprotonation of the carboxy groups of sirohydrochlorin; major species at pH 7.3. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>[C@@H](C(C(O)=O)=O)([C@@H](CO)O)O</smiles> <smiles>[C@@H](C(C(O)=O)=O)([C@@H](CO)O)O</smiles> is D-xylulosonic acid. It is a conjugate acid of 2-dehydro-D-xylonate . It is also related to or classified as oxo carboxylic acid .


The molecule <smiles>CNc1ccccc1C([O-])=O</smiles> <smiles>CNc1ccccc1C([O-])=O</smiles> is an aromatic amino-acid anion resulting from the removal of a proton from the carboxylic acid group of N-methylanthranilic acid. Its functional parent is anthranilate . It is also related to or classified as aminobenzoate , aromatic amino-acid anion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).


The molecule <smiles>O=C(OCC)C1=C(N)CCCC1</smiles> <smiles>O=C(OCC)C1=C(N)CCCC1</smiles> is Ethyl-2-amino-1-cyclohexene-1-carboxylate. It is also related to or classified as enamine  . It is also related to or classified as enone  .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> is 7-Hydroxy-3',4',5,6-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)C1=C2N=C3C=CC=C(O)C3=NC2=CC=C1</smiles> <smiles>OC(=O)C1=C2N=C3C=CC=C(O)C3=NC2=CC=C1</smiles> is A member of the class of phenazines that is phenazine substituted by a carboxy group at positions 1 and a hydroxy group at position 6. A natural product found in Streptomyces sp. IFM 11204. It has the role of bacterial metabolite . It is a conjugate acid of 6-hydroxyphenazine-1-carboxylate . It is also related to or classified as aromatic carboxylic acid , hydroxy monocarboxylic acid , phenazines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 40:5 in which the acyl groups at C-1 and C-2 are octadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It derives from an octadecanoic acid and a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.


The molecule <smiles>O=C(OC)CCCCCCCC/C=C\CCCCCC</smiles> <smiles>O=C(OC)CCCCCCCC/C=C\CCCCCC</smiles> is methyl cis-10-heptadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[C@@H]1(OS([O-])(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CCC(C4)=O)C)[H])[H])[H])C</smiles> <smiles>[C@@H]1(OS([O-])(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CCC(C4)=O)C)[H])[H])[H])C</smiles> is A steroid sulfate oxoanion that is the conjugate base of 5alpha-dihydrotestosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>[O-]</smiles> <smiles>[O-]</smiles> is oxide(.1-). It is also related to or classified as monoatomic oxygen , inorganic radical anion .


The molecule <smiles>CC1=CC=C(C=C1)C=CC(=O)NC2=NOC(=C2)C</smiles> <smiles>CC1=CC=C(C=C1)C=CC(=O)NC2=NOC(=C2)C</smiles> is N-(5-methyl-3-isoxazolyl)-3-(4-methylphenyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  .


The molecule <smiles>[Pt+4]</smiles> <smiles>[Pt+4]</smiles> is platinum(4+). It is also related to or classified as monoatomic tetracation  . It is also related to or classified as platinum cation .


The molecule <smiles>[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is the monocarboxylic acid anion formed by deprotonating cefuzonam at the carboxyl oxygen. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(C)NCC(O)COC(CN1C2=C(C=CC=C2)C2=C1C=CC=C2)CN1C2=C(C=CC=C2)C2=C1C=CC=C2</smiles> <smiles>CC(C)NCC(O)COC(CN1C2=C(C=CC=C2)C2=C1C=CC=C2)CN1C2=C(C=CC=C2)C2=C1C=CC=C2</smiles> is A member of the class of carbazoles that is 1,3-di(9H-carbazol-9-yl)propan-2-ol in which the hydroxy group is replaced by a 2-hydroxy-3-[(propan-2-yl)amino]propoxy group. It is a DNA methyltransferase 1 inhibitor (IC50 = 1.7 muM). It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitor . It is also related to or classified as ether  . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbazoles , secondary amino compound , tertiary amino compound .


The molecule <smiles>CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F</smiles> is an organofluorine compound that consists of 1,3-oxazolidin-2-one bearing an N-3-fluoro-4-(morpholin-4-yl)phenyl group as well as an acetamidomethyl group at position 5. A synthetic antibacterial agent that inhibits bacterial protein synthesis by binding to a site on 23S ribosomal RNA of the 50S subunit and prevents further formation of a functional 70S initiation complex. It has a role as an antibacterial drug and a protein synthesis inhibitor. It is an oxazolidinone, a member of morpholines, an organofluorine compound and a member of acetamides.


The molecule <smiles>Cl.CC1(C)CC(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)C1</smiles> <smiles>Cl.CC1(C)CC(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)C1</smiles> is the hydrochloride salt of gepirone. It is a prescription medicine used to treat adults with a certain type of depression called major depressive disorder. It has the role of antidepressant . It has the role of anxiolytic drug . It has the role of serotonergic agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>O=C(OC)CCCCCCC/C=C\CCCC</smiles> <smiles>O=C(OC)CCCCCCC/C=C\CCCC</smiles> is methyl myristoleate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>[H]C(CC)=C([H])CCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>[H]C(CC)=C([H])CCCCCCCCCCCCCCCC(O)=O</smiles> is an icosenoic acid having a double bond at position 17. It is also related to or classified as icosenoic acid .


The molecule <smiles>CC1=CC(=C(C(=O)N1)C(=O)C=CC2=CC=C(C=C2)C(C)C)C</smiles> <smiles>CC1=CC(=C(C(=O)N1)C(=O)C=CC2=CC=C(C=C2)C(C)C)C</smiles> is 4,6-dimethyl-3-[1-oxo-3-(4-propan-2-ylphenyl)prop-2-enyl]-1H-pyridin-2-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C1=CC=C(C=C1)[C@@H](C(=O)C(=O)O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxy groups (the S-enantiomer). It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a pyruvic acid. It is a conjugate acid of a (S)-3-hydroxy-2-oxo-3-phenylpropanoate.


The molecule <smiles>CC=Cc1ccc(O)c(OC(C)C)c1</smiles> <smiles>CC=Cc1ccc(O)c(OC(C)C)c1</smiles> is an analogue of isoeugenol in which an isopropoxy group replaces the methoxy group. Its functional parent is catechol . It is also related to or classified as phenylpropanoid .


The molecule <smiles>C(CCC([O-])=O)/C=C\C[C@@H]1[C@H](C(C=C1)=O)/C=C/[C@H](C/C=C\CC)O</smiles> <smiles>C(CCC([O-])=O)/C=C\C[C@@H]1[C@H](C(C=C1)=O)/C=C/[C@H](C/C=C\CC)O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC(=S)NCC2CCCO2)Br</smiles> <smiles>CC1=C(C=C(C=C1)C(=O)NC(=S)NCC2CCCO2)Br</smiles> is 3-bromo-4-methyl-N-[(2-oxolanylmethylamino)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>Oc1cc(ccc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O</smiles> <smiles>Oc1cc(ccc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O</smiles> is A flavonoid oxoanion arising from deprotonation of the sulfate and 7-hydroxy groups of quercetin 3,4'-bissulfate; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>N[C@@H](CS)C([O-])=O</smiles> <smiles>N[C@@H](CS)C([O-])=O</smiles> is the L-enantiomer of cysteinate(1-). It has the role of fundamental metabolite . It is a conjugate acid of L-cysteinate(2-) . It is also related to or classified as cysteinate(1-)  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(O)=O</smiles> <smiles>C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(O)=O</smiles> is alpha-muramic acid. Its functional parent is alpha-D-glucosamine . It is also related to or classified as 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose  .


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)O)COC</smiles> is a diterpene alkaloid with formula C23H37NO6 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a secondary alcohol, a tertiary alcohol, a tertiary amino compound, a diether and a tetrol. It derives from a hydride of an aconitane.


The molecule <smiles>O=C(OC)CCCCCCCCCCCC</smiles> <smiles>O=C(OC)CCCCCCCCCCCC</smiles> is methyl tridecanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(OC)C(=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(OC)C(=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A 2-hydroxy steroid that is 2-hydroxyestrone in which the hydroxy group at position 3 has been converted to the corresponding methyl ether. Its functional parent is 2-hydroxyestrone . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as aromatic ether , 2-hydroxy steroid .


The molecule <smiles>COC1=CC(=CC(=C1)O)CCCCCCC/C=C\\C/C=C\\CC=C</smiles> is a phenol compound having a methoxy substituent at the 3-position and a 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position. It is a monomethoxybenzene and a member of phenols. It derives from a resorcinol.


The molecule <smiles>C(CCC([O-])=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C=C\C/C=C\CC</smiles> <smiles>C(CCC([O-])=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C=C\C/C=C\CC</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CCCCN(CCCC)CC(CN1C2=CC=CC=C2C(=O)C3=CC=CC=C31)O</smiles> <smiles>CCCCN(CCCC)CC(CN1C2=CC=CC=C2C(=O)C3=CC=CC=C31)O</smiles> is 10-[3-(dibutylamino)-2-hydroxypropyl]-9-acridinone. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>[NH3+][C@@H](CS)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CS)C([O-])=O</smiles> is L-cysteine zwitterion. It is a conjugate acid of L-cysteinate(1-) . It is also related to or classified as cysteine zwitterion  .


The molecule <smiles>CCC(C(=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</smiles> is a short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxybutanoyl-CoA.


The molecule <smiles>O=C(OC)CCCCCCCCC</smiles> <smiles>O=C(OC)CCCCCCCCC</smiles> is methyl decanoate. It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as decanoate ester  .


The molecule <smiles>CNC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OCCOCCOCC[18F]</smiles> is a member of the class of stilbenoids in which the para-hydrogens of stilbene are replaced by methylamino and 2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy) groups. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is a stilbenoid, a substituted aniline, a secondary amino compound, a (18)F radiopharmaceutical, a polyether and an aromatic ether.


The molecule <smiles>OC(=O)CC(=O)CC(=O)\C=C\C(O)=O</smiles> <smiles>OC(=O)CC(=O)CC(=O)\C=C\C(O)=O</smiles> is 4-fumarylacetoacetic acid. Its functional parent is oct-2-enedioic acid . It is a conjugate acid of 4-fumarylacetoacetate(2-) . It is also related to or classified as dicarboxylic fatty acid , oxo dicarboxylic acid , beta-diketone .


The molecule <smiles>[C@@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N</smiles> <smiles>[C@@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N</smiles> is A glycosylsphingoid consisting of sphingosine having an alpha-D-galactosyl residue attached at the 1-position. Its functional parent is sphingosine . Its functional parent is sphing-4-enine . It is also related to or classified as glycosylsphingoid .


The molecule <smiles>C1CC(C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=N4)O</smiles> <smiles>C1CC(C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=N4)O</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A linear amino tetrasaccharide comprising a (1->3), (1->4), (1->3) sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino sugar , amino tetrasaccharide .


The molecule <smiles>OC(=O)C[C@@H](N)C</smiles> <smiles>OC(=O)C[C@@H](N)C</smiles> is L-3-Aminobutyric acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C(=O)O)OP(=O)(O)O</smiles> is the phosphoric acid monoester resulting from formal condensation of the alcohol group of lactic acid with phosphoric acid.


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O</smiles> is A synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has the role of antineoplastic agent . It has the role of GnRH antagonist . It is also related to or classified as oligopeptide  .


The molecule <smiles>O1[C@]2([C@@](OC(=O)C3=C(C=4C(C(OC2([H])[H])=O)=C(C(O[H])=C(O[H])C4O[H])[H])C(O[H])=C(O[H])C(O[H])=C3OC5=C(C(C(O[C@@]6(O[C@]7([C@@](OC(=O)C=8C(C=9C(C(OC7([H])[H])=O)=C(C(O[H])=C(O[H])C9O[H])[H])=C(O[H])C(O[H])=C(O[H])C8[H])([C@@]%10(OC(=O)C=%11C(C=%12C(C(O[C@]%106[H])=O)=C(C(O[H])=C(O[H])C%12O[H])[H])=C(O[H])C(O[H])=C(O[H])C%11[H])[H])[H])[H])[H])=O)=C(C(O[H])=C5O[H])[H])[H])([C@@]%13(OC(=O)C=%14C(C=%15C(C(O[C@]%13([C@@]1(OC(=O)C%16=C(C(O[H])=C(O[H])C(O[H])=C%16[H])[H])[H])[H])=O)=C(C(O[H])=C(O[H])C%15O[H])[H])=C(O[H])C(O[H])=C(O[H])C%14[H])[H])[H])[H]</smiles> <smiles>O1[C@]2([C@@](OC(=O)C3=C(C=4C(C(OC2([H])[H])=O)=C(C(O[H])=C(O[H])C4O[H])[H])C(O[H])=C(O[H])C(O[H])=C3OC5=C(C(C(O[C@@]6(O[C@]7([C@@](OC(=O)C=8C(C=9C(C(OC7([H])[H])=O)=C(C(O[H])=C(O[H])C9O[H])[H])=C(O[H])C(O[H])=C(O[H])C8[H])([C@@]%10(OC(=O)C=%11C(C=%12C(C(O[C@]%106[H])=O)=C(C(O[H])=C(O[H])C%12O[H])[H])=C(O[H])C(O[H])=C(O[H])C%11[H])[H])[H])[H])[H])=O)=C(C(O[H])=C5O[H])[H])[H])([C@@]%13(OC(=O)C=%14C(C=%15C(C(O[C@]%13([C@@]1(OC(=O)C%16=C(C(O[H])=C(O[H])C(O[H])=C%16[H])[H])[H])[H])=O)=C(C(O[H])=C(O[H])C%15O[H])[H])=C(O[H])C(O[H])=C(O[H])C%14[H])[H])[H])[H]</smiles> is is trimer of casuarictin linked by sanguisorbic acid ester groups between glucopyranose moieties. It contributes to the antioxidant capacity of raspberries. It is also related to or classified as ellagitannin .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=CC3=CC(O)=CC(O)=C3)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=CC3=CC(O)=CC(O)=C3)C(O)=O</smiles> is Resveratrol 4'-O-D-glucuronide. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)[C@@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)[C@@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CC[C@@H]1CNC(=O)C(=C1O)C(=O)C</smiles> is a member of the class of piperidones that is piperidine-2,4-dione substituted by an ethyl group at position 5 and a 1-hydroxyethylidene group at position 3 (the (3E,5R-stereoisomer). It has been isolated from the solid-fermentation culture of Chaetomium globosum. It has a role as a Chaetomium metabolite.


The molecule <smiles>O=C(C1(C(O[Na])=O)OC2=CC=C(C[C@H](NC[C@@H](C3=CC=CC(Cl)=C3)O)C)C=C2O1)O[Na]</smiles> <smiles>O=C(C1(C(O[Na])=O)OC2=CC=C(C[C@H](NC[C@@H](C3=CC=CC(Cl)=C3)O)C)C=C2O1)O[Na]</smiles> is cL316243 is a highly potent selective beta-3-adrenoceptor agonist with a EC50 of 3 nM, but is an extremely poor to beta1/2- receptors. It is also related to or classified as organic molecular entity .


The molecule <smiles>[O-]C(CC/C=C\CC/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O</smiles> <smiles>[O-]C(CC/C=C\CC/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O</smiles> is A docosanoid anion that is the conjugate base of (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxydocosahexaenoate .


The molecule <smiles>CCCNC(=O)N1[C@H]([C@@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> <smiles>CCCNC(=O)N1[C@H]([C@@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> is (2R,3S)-6-[cyclohexyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O</smiles> <smiles>OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O</smiles> is triphosphate(4-). It is a conjugate acid of triphosphate(5-) . It is also related to or classified as triphosphate ion .


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC=C(OCC=C=C)C=C2)=O)CC(C)C)C)CC3=CC=C(OCC=C=C)C=C3)CC(C)C)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC=C(OCC=C=C)C=C2)=O)CC(C)C)C)CC3=CC=C(OCC=C=C)C=C3)CC(C)C)C</smiles> is Pseudoxylallemycin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)C(O)=C(OC)C(O)=C2</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)C(O)=C(OC)C(O)=C2</smiles> is Jaceidin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O</smiles> is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 7, 3' and 4' respectively. It has a role as a radical scavenger and a plant metabolite. It derives from an aurone.


The molecule <smiles>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]([C@H]4C(=O)[O-])O)C)[H]</smiles> <smiles>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]([C@H]4C(=O)[O-])O)C)[H]</smiles> is A steroid acid anion that is the conjugate base of 4alpha-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 4-carboxyzymosterol(1-)  .


The molecule <smiles>C1=CC(=C2C(=C1O)CC(=CCCC(=CC2)C([O-])=O)C)O</smiles> <smiles>C1=CC(=C2C(=C1O)CC(=CCCC(=CC2)C([O-])=O)C)O</smiles> is major microspecies at pH 7.3. Its functional parent is hydroxywigandol . It is also related to or classified as hydroquinones  .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA.


The molecule <smiles>ClCC#CCOC(=O)Nc1cccc(Cl)c1</smiles> <smiles>ClCC#CCOC(=O)Nc1cccc(Cl)c1</smiles> is A carbamate ester that is 4-chlorobut-2-yn-1-yl ester of N-(3-chlorophenyl)carbamic acid. A herbicide, it is no longer approved for use within the European Community. It has the role of herbicide .  It is also related to or classified as acetylenic compound  . It is also related to or classified as carbamate ester , monochlorobenzenes .


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)CCC4=CC=CC=C4)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-phenylpropanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-phenylpropanoyl-CoA.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO)O</smiles> is guanosine substituted at the purine 8-position by a hydroxy group. It is used as a biomarker of oxidative DNA damage. It has a role as a biomarker.


The molecule <smiles>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]([C@@]4(C(=O)[O-])C)O)C)[H]</smiles> <smiles>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]([C@@]4(C(=O)[O-])C)O)C)[H]</smiles> is A 3beta-hydroxy-4alpha-methylsteroid-4beta-carboxylate resulting from the deprotonation of the carboxy group of 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid. The major species at pH 7.3. It is also related to or classified as 3beta-hydroxy-4alpha-methylsteroid-4beta-carboxylate  .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>OC(=O)C1CCCNC1</smiles> <smiles>OC(=O)C1CCCNC1</smiles> is A piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group. It is also related to or classified as piperidinemonocarboxylic acid , beta-amino acid .


The molecule <smiles>COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=NC=C3</smiles> is an indole alkaloid that is the 9-methoxy derivative of canthin-6-one. Isolated from Eurycoma longifolia and Simaba multiflora, it exhibits cytotoxic activity towards human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an indole alkaloid, an aromatic ether and an organic heterotetracyclic compound. It derives from a canthin-6-one.


The molecule <smiles>Cn1c2ccccc2c(=O)oc1=O</smiles> <smiles>Cn1c2ccccc2c(=O)oc1=O</smiles> is A 3,1-benzoxazin-1,4-dione having an N-methyl substituent. It is also related to or classified as benzoxazine .


The molecule <smiles>C1C(OP(=O)(O1)O)CO</smiles> is the 1,2-cyclic phosphate derived from glycerol. It derives from a glycerol. It is a conjugate acid of a glycerol 1,2-cyclic phosphate(1-).


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-L-galactose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(CO)N(CCO)CCO.Cl</smiles> is a hydrochloride obtained by combining triethanolamine with one equivalent of hydrogen chloride. It has a role as a surfactant. It contains a triethanolammonium.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](C[C@@H](O)[C@@H]3O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](C[C@@H](O)[C@@H]3O)C)CO</smiles> is an amino trisaccharide consisting of 4,6-dideoxy-alpha-L-xylo-hexopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>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]([C@@]4(C=O)C)O)C)[H]</smiles> <smiles>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]([C@@]4(C=O)C)O)C)[H]</smiles> is A 3beta-hydroxy-4beta-formyl-4alpha-methylsteroid resulting from the formal oxidation of the 4beta-hydroxymethyl group of 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol to the corresponding formyl group. Its functional parent is 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol . It is also related to or classified as 3beta-hydroxy-4beta-formyl-4alpha-methylsteroid  .


The molecule <smiles>C=1C=2[C@]3(CC[C@]4([C@]([C@@]3(CCC2C(=C(C1)O)OC)[H])(CC[C@@H]4O)[H])C)[H]</smiles> <smiles>C=1C=2[C@]3(CC[C@]4([C@]([C@@]3(CCC2C(=C(C1)O)OC)[H])(CC[C@@H]4O)[H])C)[H]</smiles> is A 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group. It has the role of estrogen . It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is 17beta-estradiol . It is also related to or classified as phenols  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as aromatic ether , 3-hydroxy steroid .


The molecule <smiles>ClC1=C(O)C=CC(=C1)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC3=CC=CC=C3)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@H](NC([C@H]([C@H](OC2=O)C(=O)N)NC(=O)[C@@H](NC(=O)/C=C\C=C\CCC)CC(=O)N)=O)C4=CC=C(O)C=C4)=O)CCCN)=O)[C@H](O)C)=O)C5=CC=C(O)C=C5)=O)C6=CC=C(O)C=C6)=O)[C@@H](O)C)=O)CCCN)C7=CC=C(O[C@H]8O[C@@H]([C@@H](O)[C@@H]([C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@@H]([C@@H]9O)O)CO)O)CO)C=C7)[C@H](O)C)C%10=CC=C(O)C=C%10)CC(C)C)C</smiles> <smiles>ClC1=C(O)C=CC(=C1)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC3=CC=CC=C3)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@H](NC([C@H]([C@H](OC2=O)C(=O)N)NC(=O)[C@@H](NC(=O)/C=C\C=C\CCC)CC(=O)N)=O)C4=CC=C(O)C=C4)=O)CCCN)=O)[C@H](O)C)=O)C5=CC=C(O)C=C5)=O)C6=CC=C(O)C=C6)=O)[C@@H](O)C)=O)CCCN)C7=CC=C(O[C@H]8O[C@@H]([C@@H](O)[C@@H]([C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@@H]([C@@H]9O)O)CO)O)CO)C=C7)[C@H](O)C)C%10=CC=C(O)C=C%10)CC(C)C)C</smiles> is Ramoplanin A1. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>Cc1ncc(COP([O-])([O-])=O)c(N)n1</smiles> <smiles>Cc1ncc(COP([O-])([O-])=O)c(N)n1</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-amino-2-methyl-5-phosphooxymethylpyrimidine; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O</smiles> is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cncc1NC(O)=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cncc1NC(O)=O</smiles> is A 1-(phosphoribosyl)imidazole having the phospho group at the 5'-position and a carboxyamino group at the 5-position on the imidazole ring. It has the role of Escherichia coli metabolite . Its functional parent is carbamic acid . It is a conjugate acid of 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-) . It is also related to or classified as 1-(phosphoribosyl)imidazole .


The molecule <smiles>C1=2C(=C(C=3O[C@]4(C(C3C1=C(C(=C(C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)OP(=O)(O)O)C)C)=O)/C=N/N5CCN(CC5)C)O)=O)C)C)O</smiles> <smiles>C1=2C(=C(C=3O[C@]4(C(C3C1=C(C(=C(C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)OP(=O)(O)O)C)C)=O)/C=N/N5CCN(CC5)C)O)=O)C)C)O</smiles> is A member of the class of rifamycins that is rifamycin itself in which the hydroxy hydrogen at position 21 has been replaced by a phosphono group. Its functional parent is rifampicin . It is a conjugate acid of 21-phosphorifampicin(2-) .  It is also related to or classified as hydrazone  .     It is also related to or classified as phosphate monoester  . It is also related to or classified as rifamycins , N-iminopiperazine , N-methylpiperazine , cyclic ketal , semisynthetic derivative .


The molecule <smiles>C1=CC=C(C=C1)N2C(COC3=CC=CC=C3)=NN=C2SC=4C=CC(=C5C=CC=NC54)[N+]([O-])=O</smiles> <smiles>C1=CC=C(C=C1)N2C(COC3=CC=CC=C3)=NN=C2SC=4C=CC(=C5C=CC=NC54)[N+]([O-])=O</smiles> is MIND4. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>[NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion obtained via deprotonation of the carboxy and phoisphate groups as well as protonation of the amino and guanidino groups of N-phospho-L-lombricine; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion , organophosphate oxoanion .


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7S,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)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</smiles> is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisoheptadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisoheptadecanoyl-CoA(4-).


The molecule <smiles>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]([C@@]4(CO)C)O)C)[H]</smiles> <smiles>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]([C@@]4(CO)C)O)C)[H]</smiles> is A 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid that is 14-demethyllanosterol in which the methyl group at the 4beta position has been oxidised to the corresponding hydroxymethyl group. Its functional parent is 14-demethyllanosterol . It is also related to or classified as 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid  .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3C(=C(C(=NC4CCCCC4)S3)C(=O)N)N</smiles> <smiles>COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3C(=C(C(=NC4CCCCC4)S3)C(=O)N)N</smiles> is 2-[[(3-amino-4-carbamoyl-5-cyclohexylimino-2H-thiophen-2-yl)-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of all-trans-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as all-trans-polyprenyl diphosphate(3-) .


The molecule <smiles>C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl</smiles> is a benzothiadiazine, hydrogenated at positions 2, 3 and 4 and substituted with an aminosulfonyl group at C-7, a chloro substituent at C-6 and a dichloromethyl group at C-3 and with S-1 as an S,S-dioxide. A sulfonamide antibiotic, it is used as a diuretic to treat oedema (including that associated with heart failure) and hypertension. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide antibiotic.


The molecule <smiles>C1[C@]2([C@@]3(CC[C@H]4C(=C[C@]3(CC[C@@]2(C([C@@H]([C@@H]1O)O)(C)C)[H])C4)C)[H])C</smiles> <smiles>C1[C@]2([C@@]3(CC[C@H]4C(=C[C@]3(CC[C@@]2(C([C@@H]([C@@H]1O)O)(C)C)[H])C4)C)[H])C</smiles> is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries two alpha-configured hydroxy groups at C-2 and C-3. It has the role of plant metabolite . It is also related to or classified as ent-kaurane diterpenoid .


The molecule <smiles>OC1=C(CC=C)C=CC=C1C(O)=O</smiles> <smiles>OC1=C(CC=C)C=CC=C1C(O)=O</smiles> is 3-allyl-2-hydroxybenzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>CC(=CCCC(C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C</smiles> is a tetracyclic triterpenoid sapogenin (isolated from ginseng) that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 positions and in which a double bond has been introduced at the 24-25 position. It has a role as an antineoplastic agent and a metabolite. It is a tetracyclic triterpenoid, a sapogenin, a 3beta-hydroxy steroid, a 12beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.


The molecule <smiles>O=C1C2=C(C(=O)C3=C1C(OC4C3OC(=O)C4)C)C(O)=CC(=C2)C5=CC(O)=C6C(=O)C=7C8OC(=O)CC8OC(C7C(C6=C5)=O)C</smiles> <smiles>O=C1C2=C(C(=O)C3=C1C(OC4C3OC(=O)C4)C)C(O)=CC(=C2)C5=CC(O)=C6C(=O)C=7C8OC(=O)CC8OC(C7C(C6=C5)=O)C</smiles> is Crisamicin A. It is also related to or classified as lactone  . It is also related to or classified as lignan  .


The molecule <smiles>[C@]12(C(=C3[C@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(C)CC1)CCC4[C@@]2(CC[C@@H](C4(C)C)O)C)[H]</smiles> <smiles>[C@]12(C(=C3[C@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(C)CC1)CCC4[C@@]2(CC[C@@H](C4(C)C)O)C)[H]</smiles> is A 3beta-hydroxy-4,4-dimethylsteroid that is that is cholestan-3beta-ol in which the hydrogens at position 4 have been replaced by methyl groups and a double bond has been introduced between positions 8 and 14. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 4-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>S1S[C@]23N(O[C@H]4[C@H](O)C=C[C@H]([C@]4(C2)O)O)C(=O)[C@@H]([C@H](S1)C5=C(O)C(OC)=C(OC)C=C5)N(C3=O)C</smiles> <smiles>S1S[C@]23N(O[C@H]4[C@H](O)C=C[C@H]([C@]4(C2)O)O)C(=O)[C@@H]([C@H](S1)C5=C(O)C(OC)=C(OC)C=C5)N(C3=O)C</smiles> is Outovirin C. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C(CCNCCCNCCCN)CN</smiles> is propane-1,3-diamine in which a hydrogen attached to one nitrogen is substituted by a 3-aminoprop-1-yl group, and a hydrogen attached to the other nitrogen is substituted by a 4-aminobut-1-yl group. A polyamine natural product, its name arises from its similarity to spermine and the fact that it was first isolated from the extreme thermophile, Thermus thermophilus. It is a polyazaalkane and a tetramine. It is a conjugate base of a thermosperminium(4+).


The molecule <smiles>C(CCC(O)=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C[C@H](C/C=C\CC)O</smiles> <smiles>C(CCC(O)=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C[C@H](C/C=C\CC)O</smiles> is A member of the class of prostaglandins J that is (5Z,9Z,12E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators and potent anti-leukemic agent. It has the role of antineoplastic agent . It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin J3 . It is a conjugate acid of Delta(12)-prostaglandin J3(1-) . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as prostaglandins J  .


The molecule <smiles>CNCCCCN</smiles> <smiles>CNCCCCN</smiles> is an N-monosubstituted putrescine where the N-substituent is methyl. It has the role of mouse metabolite . It is also related to or classified as N-substituted putrescine .


The molecule <smiles>[NH3+][C@@H](CS)C(O)=O</smiles> <smiles>[NH3+][C@@H](CS)C(O)=O</smiles> is the L-enantiomer of cysteinium. It has the role of fundamental metabolite . It is a conjugate acid of L-cysteine . It is a conjugate acid of L-cysteine zwitterion . It is also related to or classified as cysteinium  .


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(OC)=C(O)C=C3</smiles> is Sudachitin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)=CCCC(O)(CC([O-])=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)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)=CCCC(O)(CC([O-])=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)n1cnc2c(N)ncnc12</smiles> is pentaanion of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


The molecule <smiles>C1C[C@H](N(C1)C(=O)CN)C(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(O)=C(O)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(O)=C(O)C=C3</smiles> is Sideritiflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A 17-oxo steroid that is estrone in which the hydrogen at position 4 has been replaced by a methoxy group. It has the role of estrogen . It has the role of genotoxin . It has the role of biomarker . It has the role of human metabolite . Its functional parent is estrone . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , 3-hydroxy steroid .


The molecule <smiles>C1CCC2=C(CC1)ON=C2C(=O)NC3=CN=CC=C3</smiles> <smiles>C1CCC2=C(CC1)ON=C2C(=O)NC3=CN=CC=C3</smiles> is N-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and a beta-D-galactose.


The molecule <smiles>O\C(=C\C(=C/C=O)C([O-])=O)C([O-])=O</smiles> <smiles>O\C(=C\C(=C/C=O)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion arising from deprotonation of the carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid 6-semialdehyde; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C(=CCC=C/C=C/C(C/C=C\CC)O)/C=C\C(CCCCCC(O)=O)O</smiles> <smiles>C(=CCC=C/C=C/C(C/C=C\CC)O)/C=C\C(CCCCCC(O)=O)O</smiles> is A dihydroxydocosapentaenoic acid (DiHDPE) that is (8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid carrying two hydroxy substituents at positions 7 and 17. An intermediate of specialized proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . It is a conjugate acid of 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoate . It is also related to or classified as DiHDPE .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)O)[H])C</smiles> is A N-acylglycinate that is the  conjugate base of glycodeoxycholic acid. It has the role of human metabolite . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>COC=1C=C(C=CC1/N=N/C=2C=CC=3C(=CC(=C(C3C2[O-])N)S(O)(=O)=O)S([O-])(=O)=O)C=4C=CC(=C(C4)OC)/N=N/C=5C=CC=6C(=CC(=C(C6C5[O-])N)S(O)(=O)=O)S([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+]</smiles> <smiles>COC=1C=C(C=CC1/N=N/C=2C=CC=3C(=CC(=C(C3C2[O-])N)S(O)(=O)=O)S([O-])(=O)=O)C=4C=CC(=C(C4)OC)/N=N/C=5C=CC=6C(=CC(=C(C6C5[O-])N)S(O)(=O)=O)S([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+]</smiles> is Chicago Sky Blue 6B. It has the role of vesicular glutamate transport inhibitor . It has the role of histological dye . It is also related to or classified as bis(azo) compound .


The molecule <smiles>N[C@H](Cc1ccc([O-])cc1)C([O-])=O</smiles> <smiles>N[C@H](Cc1ccc([O-])cc1)C([O-])=O</smiles> is the D-enantiomer of tyrosinate(2-). It has the role of Escherichia coli metabolite . It is also related to or classified as tyrosinate(2-)  .


The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4</smiles> <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4</smiles> is [(2R,3R)-6-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)O)OC(=O)C=C(C)C)O)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 2-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is hexacosanoic acid . It is also related to or classified as sphingomyelin  .


The molecule <smiles>O[C@@H]([C@H](N)CC(O)=O)C</smiles> <smiles>O[C@@H]([C@H](N)CC(O)=O)C</smiles> is L-beta-Homothreonine. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1C=C2C(CN1C(=O)OCC3=CC=CC=C3)C(C(C(=C2C#N)N)(C#N)C#N)C4=CC=NC=C4</smiles> <smiles>C1C=C2C(CN1C(=O)OCC3=CC=CC=C3)C(C(C(=C2C#N)N)(C#N)C#N)C4=CC=NC=C4</smiles> is 6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O</smiles> is a dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-tyrosine.


The molecule <smiles>OI(O)(O)([O-])([O-])=O</smiles> <smiles>OI(O)(O)([O-])([O-])=O</smiles> is A divalent inorganic anion obtained by removal of two of the five protons from orthoperiodic acid. It is a conjugate acid of orthoperiodate(3-) . It is also related to or classified as orthoperiodate ion , divalent inorganic anion .


The molecule <smiles>C(=CC=C/C=C/C(C(C/C=C\CC)O)O)C=CC(CCCCCC(O)=O)O</smiles> <smiles>C(=CC=C/C=C/C(C(C/C=C\CC)O)O)C=CC(CCCCCC(O)=O)O</smiles> is A docosanoid that is (14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . It is a conjugate acid of 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoate . It is also related to or classified as docosanoid , hydroxy polyunsaturated fatty acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)CO)O)O</smiles> is an amino tetrasaccharide in which an N-acetylglucosamine residue is linked beta(1->6) to the residue at the reducing end of a linear chain of two galactose residues and an N-acetylglucosamine residue. It is an amino tetrasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCC(C)CCC</smiles> is a branched alkane consisting of tridecane bearing a single methyl substituent at position 4. It has a role as a plant metabolite.


The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC=4OCOC4C(OC)=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC=4OCOC4C(OC)=C3</smiles> is Agamanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C3=C([C@@]4([C@]([C@]5([C@@](C(=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=CC2O)O)O)O)C(=O)[O-]</smiles> <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C3=C([C@@]4([C@]([C@]5([C@@](C(=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=CC2O)O)O)O)C(=O)[O-]</smiles> is A steroid glucuronide anion that is the conjugate base of estrone 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC(O)=O)C(O)=O</smiles> is A glutathione derivative that is glutathione in which the hydrogen attached to the sulfur is replaced by a selenol group. It has the role of metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of glutathioselenol(1-) . It is also related to or classified as glutathione derivative , thioselenide .


The molecule <smiles>C1CN2CN3CCN(C2)CN1C3</smiles> is an adamanzane which contains four one-carbon chains and two two-carbon chains linking the nitrogens thus forming a cage structure.


The molecule <smiles>OC[C@@]1(O)[C@H]2O[C@@]3(O)O[C@@H]1[C@@H]1[C@@H](O)NC(=N)N[C@]1([C@H]2O)[C@@H]3O</smiles> <smiles>OC[C@@]1(O)[C@H]2O[C@@]3(O)O[C@@H]1[C@@H]1[C@@H](O)NC(=N)N[C@]1([C@H]2O)[C@@H]3O</smiles> is A quinazoline alkaloid that is a marine toxin isolated from fish such as puffer fish. It has been shown to exhibit potential neutotoxicity due to its ability to block voltage-gated sodium channels. It has the role of voltage-gated sodium channel blocker . It has the role of neurotoxin . It has the role of animal metabolite . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as quinazoline alkaloid , azatetracycloalkane , oxatetracycloalkane .


The molecule <smiles>C(C=CC=C/C=C/[C@H](C/C=C\CC)O)=CC([C@H](CCCCCC(O)=O)O)O</smiles> <smiles>C(C=CC=C/C=C/[C@H](C/C=C\CC)O)=CC([C@H](CCCCCC(O)=O)O)O</smiles> is A docosanoid that is (15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid carrying three hydroxy substituents at positions 7S, 8 and 17S. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . It is a conjugate acid of (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoate . It is also related to or classified as docosanoid , hydroxy polyunsaturated fatty acid .


The molecule <smiles>CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CN=CC=C3)O</smiles> <smiles>CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CN=CC=C3)O</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>[NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation arising from deprotonation of the carboxy group and protonation of both amino groups of erythro-5-hydroxy-L-lysine; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of erythro-5-hydroxy-L-lysine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>O[C@H](CCCCCCCC=CC=CC=CC(O)=O)CCCCC</smiles> <smiles>O[C@H](CCCCCCCC=CC=CC=CC(O)=O)CCCCC</smiles> is 15(S)-Hydroxyeicosatrienoic acid. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>COC(=O)C1=CC=C(C=C1)CN2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>COC(=O)C1=CC=C(C=C1)CN2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is 4-[[(6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the tri-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme F420-1. It has a role as a coenzyme. It is a dialkyl phosphate anion, a member of pyrimidoquinolines, a ribitol phosphate and a dicarboxylic acid dianion. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate base of a coenzyme F420-1. It is a conjugate acid of a coenzyme F420-1(4-).


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 4-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>CC(=CC1=CC=CC=C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]</smiles> <smiles>CC(=CC1=CC=CC=C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]</smiles> is 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenyl-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C1=CC(=CC=C1CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt prepared from equimolar amounts of (R)-econazole and nitric acid. It contains a (R)-econazole. It is an enantiomer of a (S)-econazole nitrate.


The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H]7S[C@@]5(C4=O)C[C@H]6C(=O)C7)C[C@H]3C(C2)=O</smiles> <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H]7S[C@@]5(C4=O)C[C@H]6C(=O)C7)C[C@H]3C(C2)=O</smiles> is Epicoccin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C=C\C=C/C=C/[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC(O)=O)O)SC[C@H](N)C(=O)O</smiles> <smiles>C(C=C\C=C/C=C/[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC(O)=O)O)SC[C@H](N)C(=O)O</smiles> is A docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . It is a conjugate acid of (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-) .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as organic sulfide  .  It is also related to or classified as S-substituted L-cysteine  . It is also related to or classified as docosanoid , dicarboxylic acid .


The molecule <smiles>C/C(=C\\CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/CC/C=C(/C)\\CO</smiles> is an L-cysteine thioether that is S-(2E,6E)-farnesyl-L-cysteine bearing a hydroxy substituent on the pro-Z-methyl group at the 12-position. It derives from a S-farnesyl-L-cysteine.


The molecule <smiles>O=C(NC1=C(C=CC=C1C)C)C[N+]([O-])(CC)CC</smiles> <smiles>O=C(NC1=C(C=CC=C1C)C)C[N+]([O-])(CC)CC</smiles> is Lidocaine n-oxide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9S,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H](C=C([C@H](CC(N(C1=C2)[C@H]4O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]4O)OC)COC(=O)C)=O)OC(=O)NC)C)C)C3)=O)C</smiles> <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H](C=C([C@H](CC(N(C1=C2)[C@H]4O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]4O)OC)COC(=O)C)=O)OC(=O)NC)C)C)C3)=O)C</smiles> is Ansacarbamitocin A1. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(O)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(O)[C@@H]1NC(C)=O)C(O)=O</smiles> is N-acetylmuramic acid 6-phosphate. It has the role of Escherichia coli metabolite . Its functional parent is N-acetylmuramic acid . It is a conjugate acid of N-acetylmuramate 6-phosphate . It is also related to or classified as muramic acids .


The molecule <smiles>C/C=C(\\C)/[C@@H]1C=C[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@@H]1/C(=C/3\\C(=O)[C@H](NC3=O)C[C@](C)(C(=O)OC)O)/O)C)C</smiles> is a pyrrolidinone derivative that is the methyl ester of sch 210972. Isolated from fungal fermentation broth of Chaetomium globosum, it exhibits inhibitory activity against chemokine receptor CCR-5. It has a role as a chemokine receptor 5 antagonist and a Chaetomium metabolite. It is a carbobicyclic compound, an enol, a tertiary alcohol, a carboxylic ester, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes. It derives from a sch 210972.


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])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <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])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 eleven 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 undecaprenyl phosphate , polyprenyl diphosphate .


The molecule <smiles>C=12N(C=NC1N(C(N(C2=O)CCCCC(O)C)=O)C)C</smiles> <smiles>C=12N(C=NC1N(C(N(C2=O)CCCCC(O)C)=O)C)C</smiles> is A dimethylxanthine that is 3,7-dihydro-1H-purine-2,6-dione which is substituted at positions 1,3 and 7 by a 5-hydroxyhexyl group, methyl group and methyl group, respectively.  It is also related to or classified as secondary alcohol  . It is also related to or classified as dimethylxanthine .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>O([C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->2) glycosidic bonds. Its functional parent is alpha-D-Glcp-(1->2)-D-Glcp . It is also related to or classified as glucotriose .


The molecule <smiles>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]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a beta-D-galactoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from a kaempferol.


The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by beta-D-glucopyranosyl and beta-D-mannopyranosyl groups, respectively. Its functional parent is beta-D-Glcp-(1->2)-Galp . It is also related to or classified as trisaccharide .


The molecule <smiles>C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC(O)=O)O)SC[C@H](N)C(=O)NCC(=O)O</smiles> <smiles>C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC(O)=O)O)SC[C@H](N)C(=O)NCC(=O)O</smiles> is A docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . It is a conjugate acid of (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-) .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as organic sulfide  .  It is also related to or classified as dipeptide  . It is also related to or classified as docosanoid , dicarboxylic acid .


The molecule <smiles>P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC=6C(NC(=NC65)N)=O)CO)(=O)[O-])([O-])(=O)[O-]</smiles> <smiles>P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC=6C(NC(=NC65)N)=O)CO)(=O)[O-])([O-])(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as dinucleotide  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@@]3(C(=O)NC4=C3C=CC(=C4)O)CC=C(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@@]3(C(=O)NC4=C3C=CC(=C4)O)CC=C(C)C)CCC2</smiles> is Spirotryprostatin K. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>ON(O)[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>ON(O)[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is N,N-dihydroxy-L-tryptophan. It is a conjugate acid of N,N-dihydroxy-L-tryptophanate . It is also related to or classified as dihydroxy-L-tryptophan , N,N-dihydroxy-alpha-amino acid .


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CCC1=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA(4-).


The molecule <smiles>C=12N(C=NC1N(C(N(C2=O)CCCC[C@@H](O)C)=O)C)C</smiles> <smiles>C=12N(C=NC1N(C(N(C2=O)CCCC[C@@H](O)C)=O)C)C</smiles> is A 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (S)-configuration. It is the inactive optical enantiomer of (R)-lisofylline, an anti-inflammatory agent. It is also related to or classified as 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione  .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)Cl</smiles> <smiles>CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)Cl</smiles> is 2-[[[4-[(4-chloroanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]acetic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as aromatic amide .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of two alpha-D-galactose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->4) linkages.


The molecule <smiles>CC(CO)C(=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)n1cnc2c(N)ncnc12</smiles> <smiles>CC(CO)C(=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)n1cnc2c(N)ncnc12</smiles> is tetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC(O)=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O</smiles> <smiles>C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC(O)=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O</smiles> is A docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . It is a conjugate acid of (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(2-) .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as organic sulfide  . It is also related to or classified as docosanoid , glutathione conjugate , tricarboxylic acid .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO</smiles> is A pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney. It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as primary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as steroid aldehyde , mineralocorticoid , 21-hydroxy steroid , 20-oxo steroid , 18-oxo steroid , C21-steroid hormone .


The molecule <smiles>CC(C)=CCC\C(CC([O-])=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)=CCC\C(CC([O-])=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@@H]1[C@@H](O1)C/C=C\\CCCC(=O)O</smiles> is an 8,9-EET in which the epoxy moiety has 8S,9R-configuration. It has a role as a vasoconstrictor agent and a rat metabolite. It is a conjugate acid of an (8S,9R)-EET(1-). It is an enantiomer of an (8R,9S)-EET.


The molecule <smiles>O1C(CCCC(=O)CCCC=CC2=C(C1=O)C(O)=CC(OC(=O)C)=C2)C</smiles> <smiles>O1C(CCCC(=O)CCCC=CC2=C(C1=O)C(O)=CC(OC(=O)C)=C2)C</smiles> is 4-Acetylzearalenone. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>Oc1c(ccc(c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Oc1c(ccc(c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is phenol substituted with nitro groups at both ortho-positions and at the meta-position. Its functional parent is phenol . It is also related to or classified as C-nitro compound .


The molecule <smiles>C(CN)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O</smiles> is a galactosiduronic acid in which beta-D-galacturonic acid is linked glycosidically to a 3-aminopropyl group. It is a conjugate acid of a 3-aminopropyl beta-D-galactopyranosiduronate.


The molecule <smiles>N[C@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O</smiles> <smiles>N[C@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O</smiles> is N-phospho-D-lombricine. Its functional parent is D-lombricine . It is also related to or classified as phosphoramide .


The molecule <smiles>C(CCC(O)=O)/C=C\C[C@@H]1[C@H](C(C=C1)=O)/C=C/[C@H](C/C=C\CC)O</smiles> <smiles>C(CCC(O)=O)/C=C\C[C@@H]1[C@H](C(C=C1)=O)/C=C/[C@H](C/C=C\CC)O</smiles> is A member of the class of prostaglandins J that is (5Z,9Z,13E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators. It has the role of antineoplastic agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of prostaglandin J3(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as prostaglandins J  .


The molecule <smiles>OC(=O)c1ccccc1C([O-])=O</smiles> <smiles>OC(=O)c1ccccc1C([O-])=O</smiles> is A phthalate that is the conjugate base of phthalic acid. It has the role of human xenobiotic metabolite . It is a conjugate acid of phthalate(2-) . It is also related to or classified as phthalate , dicarboxylic acid monoanion .


The molecule <smiles>CCCC[C@@H](C)[C@@H]([C@H](C)C(=O)/C(=C/[C@H]([C@H]([C@H](C(=O)N/C=C\\C1=CC(=C(C=C1)O)Cl)OC)O)OC)/C)O</smiles> is a monocarboxylic acid amide with formula C27H40ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has a role as an antimicrobial agent and a bacterial metabolite. It is an enone, a diol, a secondary alcohol, an ether, a monocarboxylic acid amide, a member of monochlorobenzenes and a member of phenols.


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of D-glucitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of lithocholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>C(\C([C@H](C/C=C\CC)O)O)=C/C=C/C=C\C/C=C\CCCCCC(=O)O</smiles> <smiles>C(\C([C@H](C/C=C\CC)O)O)=C/C=C/C=C\C/C=C\CCCCCC(=O)O</smiles> is A dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,10Z,13E,14E,19Z)-docosapentaenoic acid carrying two hydroxy substituents at the 16 and 17-S positions. It is an intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . It is a conjugate acid of 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoate . It is also related to or classified as protectin , DiHDPE .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is the N-dodecanoyl (lauroyl) derivative of sphingosine. It has a role as a metabolite. It derives from a sphingosine and a dodecanoic acid. It is a conjugate acid of a N-dodecanoylsphingosine 1-phosphate(2-).


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H]([C@@H]4O)O)CO)=C(C3C)C(=O)C)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H]([C@@H]4O)O)CO)=C(C3C)C(=O)C)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Wexrubicin. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>COC1=CC=C(C=C1)C=C2C(=O)N(C(=N2)SC)C3=CC=CC=C3OC</smiles> <smiles>COC1=CC=C(C=C1)C=C2C(=O)N(C(=N2)SC)C3=CC=CC=C3OC</smiles> is 3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(methylthio)-4-imidazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>S(=O)(=O)(O[C@@H]1[C@@H](O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)N)N=C(N3C1)N)O</smiles> <smiles>S(=O)(=O)(O[C@@H]1[C@@H](O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)N)N=C(N3C1)N)O</smiles> is 12beta-Deoxydecarbamoyloxygonyautoxin-3. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2C(C)=C([C@@H]([C@@H]3C=C(CCC(C(C(C1)OC)O)O)C)O)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2C(C)=C([C@@H]([C@@H]3C=C(CCC(C(C(C1)OC)O)O)C)O)C)CC(C)C</smiles> is Aspochalasin L. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CCCCCCN=C=O</smiles> <smiles>CCCCCCN=C=O</smiles> is an isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs. It has the role of immunomodulator . It has the role of allergen . It is also related to or classified as isocyanates .


The molecule <smiles>[C@@]1([C@@H]([C@@H](CO)OC(C)=O)O)([C@H](NC(=O)C)[C@@H](O)C[C@](O1)(C([O-])=O)OP(=O)([O-])OC[C@H]2O[C@@H](N3C(N=C(C=C3)N)=O)[C@@H]([C@@H]2O)O)[H]</smiles> <smiles>[C@@]1([C@@H]([C@@H](CO)OC(C)=O)O)([C@H](NC(=O)C)[C@@H](O)C[C@](O1)(C([O-])=O)OP(=O)([O-])OC[C@H]2O[C@@H](N3C(N=C(C=C3)N)=O)[C@@H]([C@@H]2O)O)[H]</smiles> is CMP-N-beta-acetyl-8-O-acetylneuraminate(2-). Its functional parent is CMP-N-acetyl-beta-neuraminate(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>OC1Oc2ccccc2N(O)C1=O</smiles> <smiles>OC1Oc2ccccc2N(O)C1=O</smiles> is A lactol that consists of 1,4-benzoxazine bearing two hydroxy substituents at positions 2 and 4 as well as a keto group at position 3. It has the role of herbicide . It has the role of phytotoxin . It has the role of allelochemical . It has the role of plant metabolite .  It is also related to or classified as lactol  . It is also related to or classified as cyclic hydroxamic acid , benzoxazine .


The molecule <smiles>CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)C)O)C(=O)C5=C(C2=O)C(=CC=C5)O)O</smiles> is an anthraquinone that is knipholone in which the O-methyl group is replaced by a beta-D-glucopyranosyl group. It is isolated from the roots of Bulbine frutescens and exhibits trypanocidal and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug and a trypanocidal drug. It is a beta-D-glucoside, a polyphenol, a methyl ketone, an aromatic ketone and a dihydroxyanthraquinone. It derives from a knipholone.