The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCCCC(=O)[O-])O</smiles> is a hydroxydocosahexaenoate that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoic acid.


The molecule <smiles>NC(=O)OCC(O)COc1ccc(Cl)cc1</smiles> <smiles>NC(=O)OCC(O)COc1ccc(Cl)cc1</smiles> is the carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has the role of muscle relaxant . Its functional parent is carbamic acid . Its functional parent is chlorphenesin .  It is also related to or classified as secondary alcohol  . It is also related to or classified as carbamate ester , monochlorobenzenes .


The molecule <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)NC(C)=O)O)OS(O)(=O)=O)CO</smiles> <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)NC(C)=O)O)OS(O)(=O)=O)CO</smiles> is A galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 4 has been converted into its sulfate derivative. Its functional parent is N-acetyl-beta-D-galactosamine . It is also related to or classified as galactosamine sulfate .


The molecule <smiles>CC(=O)NC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)OC</smiles> is a beta-D-glucosiduronate that is the conjugate base of 2-methoxyacetaminophen glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 2-methoxyacetaminophen glucuronide.


The molecule <smiles>CC(=CC[C@@H](/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)/C)/C)/C)C(C)(C)O)C</smiles> is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a triol.


The molecule <smiles>CCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCC(C)O</smiles> is A secondary alcohol that is decane substituted by a hydroxy group at position 2. It has the role of nematicide . It has the role of animal metabolite . It has the role of bacterial metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as decanol .


The molecule <smiles>COc1cc(cc(O)c1O)C(O)=O</smiles> <smiles>COc1cc(cc(O)c1O)C(O)=O</smiles> is A member of the class of benzoic acids that is gallic acid in which the phenolic hydroxy group at position 3 is converted into the corresponding methyl ether. Its functional parent is gallic acid . It is a conjugate acid of 3-O-methylgallate .  It is also related to or classified as catechols  . It is also related to or classified as benzoic acids .


The molecule <smiles>CC1=C(C=C(C=C1)N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)NC3=CC=CC=N3)C</smiles> <smiles>CC1=C(C=C(C=C1)N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)NC3=CC=CC=N3)C</smiles> is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(2-pyridinyl)pentanediamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]12NCCc3ccccc3[C@@]1([H])OCc1ccccc21</smiles> <smiles>[H][C@]12NCCc3ccccc3[C@@]1([H])OCc1ccccc21</smiles> is rheadan. It is also related to or classified as benzazepine alkaloid , benzazepine alkaloid fundamental parent .


The molecule <smiles>S(O[C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)(O)(=O)=O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranuronoside. Its functional parent is beta-D-glucuronic acid . Its functional parent is N-acetyl-beta-D-galactosamine 4-sulfate . It is also related to or classified as amino disaccharide , glucuronic acids , oligosaccharide sulfate , glycosylgalactose derivative .


The molecule <smiles>Cn1nccc1C(O)=O</smiles> <smiles>Cn1nccc1C(O)=O</smiles> is A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5. It has the role of metabolite . Its functional parent is N-methylpyrazole . It is also related to or classified as monocarboxylic acid , pyrazoles .


The molecule <smiles>CC1(CCCC(O1)(C)C=C)C</smiles> is a member of the class of oxanes carrying a vinyl substituent at position 2 as well as three methyl substituents at positions 2, 6 and 6. It is a member of oxanes and an olefinic compound.


The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate.


The molecule <smiles>Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C([O-])=O</smiles> <smiles>Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C([O-])=O</smiles> is tha amino acid zwitterion formed from 5-hydroxy-L-kynurenine by transfer of a proton from the carboxy to the amino group; principal  microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[Xe][Au++]([Xe])([Xe])[Xe]</smiles> <smiles>[Xe][Au++]([Xe])([Xe])[Xe]</smiles> is tetraxenonogold(2+). It is also related to or classified as gold coordination entity , xenon molecular entity .


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O)[C@@H]1O</smiles> is the furanose form of D-arabinose. It is also related to or classified as D-arabinose  .


The molecule <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5C=CC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=6C=NC=CC6)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C7=C(C1C)N=CC=C7)=O)(C)O4)C)[H])=O)C</smiles> <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5C=CC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=6C=NC=CC6)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C7=C(C1C)N=CC=C7)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . Its functional parent is nicotinic acid . It is also related to or classified as macrolide  .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , benzoate ester , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>C1CC(OC1)CNC(=O)C2=CC=C(O2)CS(=O)(=O)CC3=CC=C(C=C3)F</smiles> <smiles>C1CC(OC1)CNC(=O)C2=CC=C(O2)CS(=O)(=O)CC3=CC=C(C=C3)F</smiles> is 5-[(4-fluorophenyl)methylsulfonylmethyl]-N-(2-oxolanylmethyl)-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CC(C)N=C=NC(C)C</smiles> <smiles>CC(C)N=C=NC(C)C</smiles> is A carbodiimide compound having an isopropyl substituent on both nitrogen atoms. It has the role of peptide coupling reagent . It is also related to or classified as carbodiimide  .


The molecule <smiles>C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2OP(=O)(O)OP(=O)(O)O</smiles> is a monoterpenyl phosphate that is the O-diphospho derivative of (+)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (+)-borneol. It is a conjugate acid of a (+)-bornyl diphosphate(3-). It is an enantiomer of a (-)-bornyl diphosphate.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O</smiles> is a disaccharide that is D-glycopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucoside. It is an alpha-L-fucoside and a glycosylglucose. It derives from a D-glucopyranose.


The molecule <smiles>C1CCC(CC1)N=C=NC1CCCCC1</smiles> <smiles>C1CCC(CC1)N=C=NC1CCCCC1</smiles> is A carbodiimide compound having a cyclohexyl substituent on both nitrogen atoms. It has the role of ATP synthase inhibitor . It has the role of cross-linking reagent . It has the role of peptide coupling reagent . It is also related to or classified as carbodiimide  .


The molecule <smiles>CSCC[C@H](NC([O-])=O)C([O-])=O</smiles> <smiles>CSCC[C@H](NC([O-])=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion derived from N-carboxy-L-methionine(2-) by removal of a proton from each of the carboxy groups. 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 N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO</smiles> is A D-arabinofuranose that has alpha-configuration at the anomeric carbon. It is also related to or classified as D-arabinofuranose  .


The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](OC1O)COS(O)(=O)=O</smiles> <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](OC1O)COS(O)(=O)=O</smiles> is (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,6-Dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid. It is also related to or classified as carbohydrate sulfate , disaccharide derivative .


The molecule <smiles>OC(=O)c1cccnc1</smiles> <smiles>OC(=O)c1cccnc1</smiles> is A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. It has the role of metabolite . It has the role of vasodilator agent . It has the role of antilipemic drug . It has the role of antidote . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human urinary metabolite . It has the role of EC 3.5.1.19 (nicotinamidase) inhibitor . It is a conjugate acid of nicotinate . It is also related to or classified as vitamin B3 , pyridine alkaloid , pyridinemonocarboxylic acid .


The molecule <smiles>O=C(OC)C1=CC=C(OS(=O)(=O)O)C(OC)=C1</smiles> <smiles>O=C(OC)C1=CC=C(OS(=O)(=O)O)C(OC)=C1</smiles> is methyl vanillate sulfate.   It is also related to or classified as acetate ester  . It is also related to or classified as methoxybenzoic acid , aryl sulfate .


The molecule <smiles>COC(=O)N1CCC(C1)CO</smiles> is a carbamate ester that is the methyl ester of 3-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol and a carbamate ester.


The molecule <smiles>C(C(=O)O)NC(CO)(CO)CO</smiles> is a Good's buffer substance, pKa = 8.15 at 20 ℃. It derives from a member of tris and a glycine. It is a tautomer of a N-tris(hydroxymethyl)methylammonioacetate.


The molecule <smiles>[O-]C(=O)\C=C/C([O-])=O</smiles> <smiles>[O-]C(=O)\C=C/C([O-])=O</smiles> is A C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-). It has the role of plant metabolite .  It is also related to or classified as butenedioate  . It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as maleate .


The molecule <smiles>CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1</smiles> <smiles>CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1</smiles> is A chlorobenzophenone that is (4-chlorophenyl)(phenyl)methanone substituted by a [2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl]oxy group at position 1 on the phenyl ring. It has the role of geroprotector . It has the role of antilipemic drug . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is benzophenone .   It is also related to or classified as isopropyl ester  . It is also related to or classified as chlorobenzophenone , aromatic ether , monochlorobenzenes .


The molecule <smiles>Cc1ccc(cc1)N=C=Nc1ccc(C)cc1</smiles> <smiles>Cc1ccc(cc1)N=C=Nc1ccc(C)cc1</smiles> is A carbodiimide compound having a 4-methylphenyl substituent on both nitrogen atoms. It has the role of reagent . It is also related to or classified as carbodiimide  .


The molecule <smiles>CC(C)(CC(CC(Cl)(Cl)Cl)Br)C1OCCO1</smiles> is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 4-bromo-6,6,6-trichloro-2-methyl-2-hexanyl group. It is a dioxolane, a cyclic acetal, an organobromine compound and an organochlorine compound. It derives from a hydride of a 1,3-dioxolane.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)C(=O)[O-])N</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-aminophenylglyoxylic acid.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=CC(=O)CC[C@]34C</smiles> is a steroid sulfate that is testosterone substituted by a sulfoxy group at position 17. It has a role as a human urinary metabolite. It is an androstanoid, a steroid sulfate and a 3-oxo-Delta(4) steroid.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an N-acetyl-D-glucosamine that has alpha-configuration at the anomeric centre. It is also related to or classified as N-acetyl-D-glucosamine  .


The molecule <smiles>ClC1=CN([C@@H]2O[C@@H]([C@@H](F)C2)CO)C(=O)N=C1N</smiles> <smiles>ClC1=CN([C@@H]2O[C@@H]([C@@H](F)C2)CO)C(=O)N=C1N</smiles> is Cytidine, 5-chloro-2',3'-dideoxy-3'-fluoro-. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>NC(=O)C(N)=O</smiles> <smiles>NC(=O)C(N)=O</smiles> is A dicarboxylic acid diamide of oxalic acid. Its functional parent is oxalic acid . It is also related to or classified as dicarboxylic acid diamide .


The molecule <smiles>C1Cc2cc3ccc(cc4CCc(cc5ccc(cc1n2)[nH]5)n4)[nH]3</smiles> <smiles>C1Cc2cc3ccc(cc4CCc(cc5ccc(cc1n2)[nH]5)n4)[nH]3</smiles> is A tetrapyrrole fundamental parent that consists of two pyrrole and two reduced pyrrole units connected by methine linkages, where the two reduced pyrroles are located diagonally opposite one another. It is also related to or classified as tetrapyrrole fundamental parent , bacteriochlorins .


The molecule <smiles>Nc1nc2nc3OC4COP(O)(=O)OC4=C(O)c3nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2nc3OC4COP(O)(=O)OC4=C(O)c3nc2c(=O)[nH]1</smiles> is A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. It is also related to or classified as organonitrogen heterocyclic compound , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>C1[C@@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@@](C[C@@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> <smiles>C1[C@@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@@](C[C@@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>COC1=C(C=C(C(=C1)C=C(C#N)C(=O)NCC2CCCO2)[N+](=O)[O-])OC</smiles> <smiles>COC1=C(C=C(C(=C1)C=C(C#N)C(=O)NCC2CCCO2)[N+](=O)[O-])OC</smiles> is 2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)-N-(2-oxolanylmethyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>[H][C@@]12Cc3ccc(Oc4cccc5CCN[C@]([H])(Cc6cccc(Oc7ccc(CCN1)c2c7)c6)c45)cc3</smiles> <smiles>[H][C@@]12Cc3ccc(Oc4cccc5CCN[C@]([H])(Cc6cccc(Oc7ccc(CCN1)c2c7)c6)c45)cc3</smiles> is tubocuraran. It is also related to or classified as benzylisoquinoline alkaloid , benzyltetrahydroisoquinoline , isoquinoline alkaloid fundamental parent .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl residues in (alpha-1->3) linkage. Its functional parent is alpha-D-galactose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as amino disaccharide , glucosamine oligosaccharide , glycosylglucose derivative .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OCC(CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a [2-hydroxy-3-(4-nitrophenoxy)propyl group. It is a C-nitro compound, a glutathione derivative, an organic sulfide and an aromatic ether.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O</smiles> is a cyclitol ester that is 1D-myo-inositol bearing a indol-3-acetyl substituent at position 1. It is a member of indoles, a cyclitol ester and an indoleacetic acid ester conjugate. It derives from a myo-inositol.


The molecule <smiles>O1N(OC(=O)CC[C@@H](N)C1=O)C(=O)N</smiles> <smiles>O1N(OC(=O)CC[C@@H](N)C1=O)C(=O)N</smiles> is Urea glutamate. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCN(CC)C(=O)C1=NOC(=C1)C2=CC=C(C=C2)Br</smiles> <smiles>CCN(CC)C(=O)C1=NOC(=C1)C2=CC=C(C=C2)Br</smiles> is 5-(4-bromophenyl)-N,N-diethyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an ammonium ion that is obtained by protonation of the amino group of D-glucosylsphingosine. Major species at pH 7.3. It is a conjugate acid of D-glucosylsphingosine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1(=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O)O</smiles> <smiles>C1(=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O)O</smiles> is an aryl sulfate that is 4-nitrocatechol in which the hydroxy group that is meta to the nitro group has been converted into the corresponding hydrogen sulfate. It is used (commonly as its dipotassium salt) as a chromogenic substrate for sulphatase. It has the role of chromogenic compound . Its functional parent is 4-nitrocatechol . It is also related to or classified as aryl sulfate , 4-nitrophenols .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O</smiles> is A galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted into its sulfate derivative. It is a conjugate acid of N-acetyl-beta-D-galactosamine 6-sulfate(1-) . It is also related to or classified as galactosamine sulfate .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A that is lipid A-core in which the anomeric phosphate is replaced by a diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A-core 1-diphosphate(11-).


The molecule <smiles>CCCCCCCC/C=C\\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are 7Z-hexadecenoyl and 5Z,8Z,11Z,14Z-icosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a (Z)-hexadec-7-enoic acid and an arachidonic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl while that at position 2 is specified as palmitoyl. It derives from a hexadecanoic acid and an oleic acid.


The molecule <smiles>OC1(C(=O)CCC=C1)C(OCC2=CC=CC=C2)=O</smiles> <smiles>OC1(C(=O)CCC=C1)C(OCC2=CC=CC=C2)=O</smiles> is Benzyl-6-hydroxy-2-cyclohexene-on-oyl. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(=O)C5=CC=CO5)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)N=CC=C6)=O)(C)O4)C)[H])=O)C</smiles> <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(=O)C5=CC=CO5)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)N=CC=C6)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as macrolide  .   It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , 2-furoate ester , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>O=C(C=C)N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2</smiles> <smiles>O=C(C=C)N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with acrylic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as anilide  .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as acrylamides , piperidines , tertiary amino compound .


The molecule <smiles>S(OC[C@H]1O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1O)(O)(=O)=O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranuronoside. Its functional parent is beta-D-glucuronic acid . Its functional parent is N-acetyl-beta-D-galactosamine 6-sulfate . It is also related to or classified as amino disaccharide , glucuronic acids , oligosaccharide sulfate , glycosylgalactose derivative .


The molecule <smiles>CC(=C[C@H]1C[C@H](CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23R)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of oxolanes and a tirucallane triterpenoid.


The molecule <smiles>OC(=O)[C@@H](N)CCCC(N)CCC(O)=O</smiles> <smiles>OC(=O)[C@@H](N)CCCC(N)CCC(O)=O</smiles> is Epsilon-(Carboxyethyl)lysine. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=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)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#9 It derives from an oscr#9. It is a conjugate acid of an oscr#9-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCC(C)C(=O)[O-]</smiles> is a 2-methyl fatty acid anion that is the conjugate base of 2-methylhexadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion, a fatty acid anion 17:0 and a long-chain fatty acid anion. It is a conjugate base of a 2-methylhexadecanoic acid.


The molecule <smiles>[H][C@]1(O[C@@H](OC[C@@H](O)[C@]2([H])OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@H](OC[C@@H](O)[C@]2([H])OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A glycosylgalactose in which one D-galactofuranosyl residue is linked beta(1->6) to a second D-galactofuranose residue. It is also related to or classified as glycosylgalactose .


The molecule <smiles>CCOC(=O)C1=C(C2=C(S1)N=C3CCC(CCN3C2=O)C)C</smiles> <smiles>CCOC(=O)C1=C(C2=C(S1)N=C3CCC(CCN3C2=O)C)C</smiles> is 3,8-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-thieno[1,2]pyrimido[4,5-a]azepine-2-carboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[O-]P=O</smiles> <smiles>[O-]P=O</smiles> is A monovalent inorganic anion obtained by deprotonation of hydroxyphosphanone. It is also related to or classified as phosphorus oxoanion , monovalent inorganic anion .


The molecule <smiles>O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> <smiles>O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is octaanion of myo-inositol 1,3,4,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> <smiles>OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> is A 1D-myo-inositol pentakisphosphate compound with a diphosphate groups attached at the 4-position. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is myo-inositol . It is also related to or classified as myo-inositol pentakisphosphate .


The molecule <smiles>CC(C)(C)C1=CC(=C(C(=O)N1)C#N)C(F)(F)F</smiles> <smiles>CC(C)(C)C1=CC(=C(C(=O)N1)C#N)C(F)(F)F</smiles> is 6-tert-butyl-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>O1[C@@H](O[C@@H]([C@@]2(O[C@@H](O)[C@H](O)[C@H]2O)[H])CO)[C@H](O)[C@@H](O)[C@@]1([C@H](O)CO)[H]</smiles> <smiles>O1[C@@H](O[C@@H]([C@@]2(O[C@@H](O)[C@H](O)[C@H]2O)[H])CO)[C@H](O)[C@@H](O)[C@@]1([C@H](O)CO)[H]</smiles> is A beta-D-Galf-(1->6)-D-Galf which has beta configuration at the anomeric centre. It is also related to or classified as beta-D-Galf-(1->6)-D-Galf  .


The molecule <smiles>COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O</smiles> is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at position 9a is replaced by a hydroxy group. It has a role as a mammalian metabolite, a human xenobiotic metabolite and an Aspergillus metabolite. It is an aflatoxin, an aromatic ether, a tertiary alcohol and an aromatic ketone. It derives from an aflatoxin B1.


The molecule <smiles>CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-acetylphenylsulfonyl group, while a hydrogen attached to the other nitrogen is replaced by a cyclohexyl group. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of acetophenones.


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


The molecule <smiles>[Rn+]</smiles> <smiles>[Rn+]</smiles> is radon(.1+). It is also related to or classified as inorganic radical cation , monoatomic radon .


The molecule <smiles>[H]C(CCCCCCCCC(O)=O)=CC([H])=CCCCCC</smiles> <smiles>[H]C(CCCCCCCCC(O)=O)=CC([H])=CCCCCC</smiles> is A conjugated linoleic acid having double bonds at positions 10 and 12. It is also related to or classified as conjugated linoleic acid .


The molecule <smiles>O=C(O)C1N(C(=O)C2CCC[N+]2(C)C)CCC1</smiles> <smiles>O=C(O)C1N(C(=O)C2CCC[N+]2(C)C)CCC1</smiles> is N,N-dimethyl-prolyl-proline. Its functional parent is L-proline . It is also related to or classified as dipeptide  .


The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from deprotonation of the phosphate OH groups of D-glucopyranose 6-phosphate; major species at pH 7.3. It has the role of human metabolite . Its functional parent is D-glucopyranose . It is also related to or classified as D-hexopyranose 6-phosphate(2-)  .


The molecule <smiles>CC(C)N1C(=O)C(=CNC2=CC=C(C=C2)S(=O)(=O)N)C(=O)N(C1=O)CC3=CC=CO3</smiles> <smiles>CC(C)N1C(=O)C(=CNC2=CC=C(C=C2)S(=O)(=O)N)C(=O)N(C1=O)CC3=CC=CO3</smiles> is 4-[[1-(2-furanylmethyl)-2,4,6-trioxo-3-propan-2-yl-1,3-diazinan-5-ylidene]methylamino]benzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)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](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three molecules of beta-D-glucopyranose attached in sequence by (1->6) and (1->3) glycosidic linkages. It is also related to or classified as glucotriose .


The molecule <smiles>C[S@@](=O)CCCCN=C=S</smiles> is a sulforaphane in which the sulfinyl group has R configuration. Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes. It is an enantiomer of a (S)-sulforaphane.


The molecule <smiles>COC1=CC=CC(=C1O)O</smiles> is a member of the class of catechols that is catechol in which a hydrogen that is ortho to one of the hydroxy groups has been replaced by a methoxy group. It displays agonistic activity against G protein-coupled receptor 35 (GPR35). It has a role as a G-protein-coupled receptor agonist. It is a member of catechols and an aromatic ether. It derives from a pyrogallol.


The molecule <smiles>SCCCC(OC)=N</smiles> <smiles>SCCCC(OC)=N</smiles> is Methyl 4-mercaptobutyrimidate. It is also related to or classified as oxoacid derivative , organonitrogen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[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](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]3OC[C@@H](O)[C@H](O)[C@H]3O)[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](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[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](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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an alpha-L-Fuc residue attached via an alpha-(1->6)-linkage. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino nonasaccharide .


The molecule <smiles>[H]C(CCC=C([H])C=C([H])CCCCCCCC([O-])=O)=CCC</smiles> <smiles>[H]C(CCC=C([H])C=C([H])CCCCCCCC([O-])=O)=CCC</smiles> is any octadecatrienoate having double bonds at positions 9, 11 and 15. It is also related to or classified as octadecatrienoate  .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]2O)CO)O)O[C@@H]([C@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]2O)CO)O)O[C@@H]([C@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@@H]3O)CO</smiles> is an amino tetrasaccharide comprising three residues of D-mannose and one of N-acetyl-alpha-D-glucosamine, in a linear sequence, all joined by beta-(1->3)-linkages. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CC(=O)CCC(=O)CCC(=O)O</smiles> is a dioxo monocarboxylic acid that is caprylic acid with the two oxo groups at the 4- and 7-positions. It has a role as a metabolite. It derives from an octanoic acid.


The molecule <smiles>CCCCCCOC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of hexanol. It derives from a hexan-1-ol.


The molecule <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5OC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C=6C=CC=NC6)=O)[C@@](COC(C7=C(C1C)N=CC=C7)=O)(C)O4)C)[H])=O)C</smiles> <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5OC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C=6C=CC=NC6)=O)[C@@](COC(C7=C(C1C)N=CC=C7)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . Its functional parent is nicotinic acid . It is also related to or classified as macrolide  .   It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , 2-furoate ester , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=C(C#N)C(=O)N)OC</smiles> <smiles>CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=C(C#N)C(=O)N)OC</smiles> is 4-methylbenzenesulfonic acid [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-methoxyphenyl] ester. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)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](O)[C@H](O[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three molecules of beta-D-glucopyranose attached in sequence by (1->2) and (1->6) glycosidic linkages. It is also related to or classified as glucotriose .


The molecule <smiles>CN1C2=CC=CC=C2C3(C1=O)N=C4C=CC=CC4=C5N3C6=CC=CC=C6N5</smiles> <smiles>CN1C2=CC=CC=C2C3(C1=O)N=C4C=CC=CC4=C5N3C6=CC=CC=C6N5</smiles> is 1'-methyl-2'-spiro[12H-benzimidazolo[1,2-c]quinazoline-6,3'-indole]one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCC[C@@H](C(=O)O)N)N(C)C)O</smiles> is a tetracycline-based broad-spectrum antibiotic. It is approximately 5000 times more soluble than tetracycline base and is unique amongst tetracyclines in that it is absorbed by the "active transport" process across the intestinal wall. It has a role as a protein synthesis inhibitor, an antiprotozoal drug, an antibacterial drug and an antimicrobial agent. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.


The molecule <smiles>COC1=C(C=CC(=C1)C[C@@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O</smiles> is a lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2R,3S,4S-diastereomer). It is a lignan, a member of oxolanes and a member of phenols. It is an enantiomer of a (+)-lariciresinol.


The molecule <smiles>OC[C@@H](O)[C@@H](O)CC=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)CC=O</smiles> is A deoxypentose that is D-ribose in which the hydroxy group at position C-2 is replaced by hydrogen. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is D-ribose . It is also related to or classified as deoxypentose  .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@H]3O)CO</smiles> is A tetrasaccharide that is beta-D-glucopyranuroic acid, attached in sequence to beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-xylopyranose by (1->3), (1->3), and (1->4) glycosidic linkages, respectively.  It is also related to or classified as tetrasaccharide  . It is also related to or classified as glucuronic acids .


The molecule <smiles>O=C(C=1OC=CC1)N(C=2C=CC=CC2)C3CCN(CCC=4C=CC=CC4)CC3</smiles> <smiles>O=C(C=1OC=CC1)N(C=2C=CC=CC2)C3CCN(CCC=4C=CC=CC4)CC3</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with furan-2-carboxylic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as anilide  .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as furans , piperidines , tertiary amino compound .


The molecule <smiles>C(=O)(C)OC[C@@]12[C@@H]([C@H](OC(C)=O)[C@@]3([C@@H](O)[C@@]42[C@@](O)([C@]([C@H](OC(C)=O)[C@@H]1OC(=O)C)(OC([C@H]([C@@H](C5=C(C=CC=N5)C(OC[C@]3(C)O4)=O)C)C)=O)[H])C)[H])OC(=O)C</smiles> <smiles>C(=O)(C)OC[C@@]12[C@@H]([C@H](OC(C)=O)[C@@]3([C@@H](O)[C@@]42[C@@](O)([C@]([C@H](OC(C)=O)[C@@H]1OC(=O)C)(OC([C@H]([C@@H](C5=C(C=CC=N5)C(OC[C@]3(C)O4)=O)C)C)=O)[H])C)[H])OC(=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Euonymus Sieboldiana. It has the role of plant metabolite . It is also related to or classified as macrolide  .   It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>CC(C)N=C1C(C(=O)C2=CC=CC=C2C1=O)Cl</smiles> <smiles>CC(C)N=C1C(C(=O)C2=CC=CC=C2C1=O)Cl</smiles> is 2-chloro-3-propan-2-yliminonaphthalene-1,4-dione. It is also related to or classified as imine  . It is also related to or classified as cyclic ketone .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1</smiles> <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyadenosine 5'-diphosphate (dADP); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 2'-deoxyribonucleoside 5'-diphosphate(3-)  .


The molecule <smiles>COC1=CC2=NC=NC(NC3=CC=C(Cl)C(Cl)=C3F)=C2C=C1OC1CCN(CC1)C(=O)C=C</smiles> <smiles>COC1=CC2=NC=NC(NC3=CC=C(Cl)C(Cl)=C3F)=C2C=C1OC1CCN(CC1)C(=O)C=C</smiles> is A member of the class of quinazolines that is quinazoline substituted by (3,4-dichloro-2-fluorophenyl)amino, [1-(prop-2-enoyl)piperidin-4-yl]oxy, and methoxy groups at positions 4, 6, and 7, respectively. It is a potent and irreversible tyrosine kinase inhibitor targeting EGFR and HER2 with exon 20 insertion mutations. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of epidermal growth factor receptor antagonist .  It is also related to or classified as dichlorobenzene  .       It is also related to or classified as monofluorobenzenes  . It is also related to or classified as acrylamides , aromatic ether , quinazolines , diether , N-acylpiperidine , substituted aniline , secondary amino compound .


The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C</smiles> <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C</smiles> is A deoxytalose that is alpha-L-talopyranose in which the hydroxy group at position 6 has been replaced by hydrogen. It is also related to or classified as deoxytalose .


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1</smiles> is a spirostanyl glycoside that is smilagenin attached to a beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a spirostanyl glycoside, a disaccharide derivative, an organic heterohexacyclic compound and an oxaspiro compound. It derives from a (25R)-5beta-spirostan-3beta-ol.


The molecule <smiles>CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O</smiles> is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has a role as a chelator. It is a tertiary alcohol, a member of triazoles and a dichlorobenzene.


The molecule <smiles>CC1OC(=O)C=C1</smiles> <smiles>CC1OC(=O)C=C1</smiles> is beta-angelica lactone. Its functional parent is but-2-en-4-olide .  It is also related to or classified as butenolide  . It is also related to or classified as angelica lactone .


The molecule <smiles>C(C(C(=O)O)N)C(=O)O</smiles> is an alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent It has a role as a fundamental metabolite. It is an alpha-amino acid, a C4-dicarboxylic acid and a polar amino acid. It contains a carboxymethyl group. It is a conjugate acid of an aspartate(1-) and an aspartate.


The molecule <smiles>CC(=O)NCCC[C@@H](C(=O)O)NC(=O)C</smiles> is an N-acetyl-L-amino acid that is L-ornithine carrying two acetyl substituents at positions N-2 and N-5. It is a N-acetyl-L-amino acid and a L-ornithine derivative. It is a conjugate acid of a bisorcic(1-).


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of alpha-D-glucopyranose and D-galactopyranose joined in sequence by a (1->4) glycosidic bond. Its functional parent is D-galactose . Its functional parent is alpha-D-glucose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C[NH2+][C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(COP(=O)([O-])[O-])[NH3+])O)O)O)O)[NH3+]</smiles> is conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups and deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate acid of a 7''-O-phosphohygromycin B.


The molecule <smiles>C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3([C@H]([C@H]([C@@H]5[C@@]4(CCCC5(C)C)C)O)O)C)C)C(C)(C)O</smiles> is a hopanoid that is hopane substituted by hydroxy groups at positions 6, 7 and 22 (the 6beta,7beta-stereoisomer). It has been isolated from Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a triol.


The molecule <smiles>CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=C2C=C(CC2=CC(F)=CC(F)=C2)C=C3)C(NC2CCOCC2)=C1</smiles> <smiles>CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=C2C=C(CC2=CC(F)=CC(F)=C2)C=C3)C(NC2CCOCC2)=C1</smiles> is A member of the class of indazoles that is 1H-indazole substituted by [4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzoyl]amino and 3,5-difluorobenzyl groups at positions 3 and 5, respectively. It is a potent inhibitor of TRKA, TRKB, TRKC, ROS1, and ALK (IC50 values of 0.1 to 1.7 nM), and used for the treatment of NTRK, ROS1 and ALK gene fusion-positive solid tumours. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as difluorobenzene  . It is also related to or classified as benzamides , indazoles , N-methylpiperazine , oxanes , secondary amino compound .


The molecule <smiles>Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12</smiles> <smiles>Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12</smiles> is fenoldopam. It has the role of alpha-adrenergic agonist . It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of dopaminergic antagonist . It has the role of dopamine agonist . It is also related to or classified as benzazepine  .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an alpha-D-Glcp-(1->4)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is also related to or classified as alpha-D-Glcp-(1->4)-D-Galp  .


The molecule <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=5C=CC=CC5)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)N=CC=C6)=O)(C)O4)C)[H])=O)C</smiles> <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=5C=CC=CC5)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)N=CC=C6)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium forrestii, Platanus chiapensis and Maytenus chiapensis. It has the role of plant metabolite . It is also related to or classified as macrolide  .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , benzoate ester , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>C=C1CCC(=O)O1</smiles> <smiles>C=C1CCC(=O)O1</smiles> is alpha'-angelica lactone.  It is also related to or classified as gamma-lactone  . It is also related to or classified as butan-4-olide .


The molecule <smiles>CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC=C2C3=CC(=C(C(=C3)F)F)F</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 3',4',5'-trifluorobiphenyl-2-amine. Used to control a number of cereal fungal pathogens including those belonging to the Ascomycetes, Basidiomycetes and Zygomycetes families. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, a member of biphenyls, a member of pyrazoles, a trifluorobenzene and an anilide fungicide.


The molecule <smiles>CN1C=CN=C1C(=O)O</smiles> is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively. It has a role as a metabolite.


The molecule <smiles>COC1=CC=CC(CNC2=CC=C(C=C2)S(=O)(=O)NC2=NC3=CC=CC=C3S2)=C1O</smiles> <smiles>COC1=CC=CC(CNC2=CC=C(C=C2)S(=O)(=O)NC2=NC3=CC=CC=C3S2)=C1O</smiles> is A sulfonamide resulting from the formal condensation of the amino group of 2-aminobenzothiazole with the sulfo group of 4-[(2-hydroxy-3-methoxybenzyl)amino]benzenesulfonic acid. It is an inhibitor of 12-lipoxygenase, being developed by Veralox Therapeutics for the treatment of heparin-induced thrombocytopenia and thrombosis. It has the role of platelet aggregation inhibitor . It has the role of EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor . Its functional parent is 2-aminobenzothiazole .  It is also related to or classified as phenols  . It is also related to or classified as sulfonamide  . It is also related to or classified as monomethoxybenzene , benzothiazoles , substituted aniline , secondary amino compound .


The molecule <smiles>C=1C=CC=C2C3=CC=C4C(=CC=CC4=C3C=CC21)O</smiles> <smiles>C=1C=CC=C2C3=CC=C4C(=CC=CC4=C3C=CC21)O</smiles> is A hydroxychrysene that is chrysene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has the role of xenobiotic metabolite . It is also related to or classified as hydroxychrysene .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@]5(O[C@H]([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@]5(O[C@H]([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)CO</smiles> is A member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-gucoopyranose units by (2->3), (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It corresponds to the carbohydrate portion of ganglioside GM1b. It is also related to or classified as neuraminic acids , amino pentasaccharide .


The molecule <smiles>[NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-homoserine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as alpha-amino-acid anion , dicarboxylic acid anion .


The molecule <smiles>CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21</smiles> <smiles>CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21</smiles> is propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs. It has the role of non-steroidal anti-inflammatory drug . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of photosensitizing agent . It is also related to or classified as organochlorine compound  . It is also related to or classified as carbazoles .


The molecule <smiles>C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O</smiles> <smiles>C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O</smiles> is an aminopyrrolidine that is pyrrolidine substituted by (2S)-2-aminopropanoyl, amino, carboxy, and 3-boronopropyl groups at positions 1, 3, 3, and 4 (the 3R,4S-stereoisomer). It is a selective arginase inhibitor being developed by Calithera Biosciences for the treatment of solid tumours. It has the role of EC 3.5.3.1 (arginase) inhibitor . It has the role of antineoplastic agent . It has the role of immunomodulator . It is also related to or classified as boronic acids  . It is also related to or classified as N-acylpyrrolidine , pyrrolidinecarboxylic acid , aminopyrrolidine , primary amino compound , amino monocarboxylic acid .


The molecule <smiles>CCCCCCCCNS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by an octyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of an octylsulfamate.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-(KDO)2-lipid A; major species at pH 7.3. It is a conjugate base of a glucosyl-(heptosyl)2-(KDO)2-lipid A.


The molecule <smiles>NC(=O)\C=C/C(O)=O</smiles> <smiles>NC(=O)\C=C/C(O)=O</smiles> is A dicarboxylic acid monoamide of maleamic acid. It has the role of Escherichia coli metabolite . It has the role of bacterial xenobiotic metabolite . Its functional parent is maleic acid . It is a conjugate acid of maleamate . It is also related to or classified as dicarboxylic acid monoamide , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cellotriose with a beta-configuration at the anomeric position. It is also related to or classified as cellotriose  .


The molecule <smiles>N[C@@H](NC1CC1)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@H](N)NC1CC1</smiles> <smiles>N[C@@H](NC1CC1)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@H](N)NC1CC1</smiles> is A substituted diphenylfuran in which two amino(cyclopropylamino)methyl substituents are located at the two para-positions on the phenyl rings. It is also related to or classified as aminal  . It is also related to or classified as substituted diphenylfuran .


The molecule <smiles>CN(C)CCCC[C@H](N)C(O)=O</smiles> <smiles>CN(C)CCCC[C@H](N)C(O)=O</smiles> is an L-lysine derivative comprising L-lysine having two methyl substituents attached to the side-chain amino group. It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>O=C(ON1C(=O)CCC1=O)CCNC(C)CC=2C=CC=CC2</smiles> <smiles>O=C(ON1C(=O)CCC1=O)CCNC(C)CC=2C=CC=CC2</smiles> is an N-hydroxysuccinimide ester resulting from the formal condensation of the carboxy group of N-[(2S)-1-phenylpropan-2-yl]-beta-alanine with pyrrolidine-2,5-dione. It is a hapten used in the development of an anti-methamphetamine vaccine. It has the role of hapten .   It is also related to or classified as N-hydroxysuccinimide ester  . It is also related to or classified as benzenes , secondary amino compound .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@@H](CO)O)C(O)=O)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@@H](CO)O)C(O)=O)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO</smiles> is A member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units by (2->3), (1->4), (1->3), (1->4), 1->3), and (1->4) glycosidic linkages, respectively. It is also related to or classified as neuraminic acids , amino heptasaccharide .


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[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O)O)O)O</smiles> is a linear amino pentasaccharide comprising one fucose, two galactose and two glucosamine residues, one of which is at the reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)C1=CC(=CC(=C1N=C=NC(C)(C)C)C(C)C)OC2=CC=CC=C2</smiles> is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a [(tert-butylimino)methylene]amino group. The active insecticide of the proinsecticide diafenthiuron. It has a role as an insecticide, an oxidative phosphorylation inhibitor and an acaricide. It is an aromatic ether, a carbodiimide and a member of benzenes. It derives from a diphenyl ether.


The molecule <smiles>[C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H](C(N)=O)O)(O1)[H])O)O</smiles> <smiles>[C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H](C(N)=O)O)(O1)[H])O)O</smiles> is uridine-5'-carboxamide. Its functional parent is uridine . It is also related to or classified as primary carboxamide  .


The molecule <smiles>CC(C)(C)OC(=O)N1CCC[C@H]1C2=NN=C(O2)SCC3=C(C=C(C=C3)Cl)Cl</smiles> <smiles>CC(C)(C)OC(=O)N1CCC[C@H]1C2=NN=C(O2)SCC3=C(C=C(C=C3)Cl)Cl</smiles> is (2S)-2-[5-[(2,4-dichlorophenyl)methylthio]-1,3,4-oxadiazol-2-yl]-1-pyrrolidinecarboxylic acid tert-butyl ester.  It is also related to or classified as carboxylic acid  . It is also related to or classified as pyrrolidinecarboxylic acid .


The molecule <smiles>C1[C@H](O)C([C@@]23[C@](C1)([H])[C@]4([C@](C[C@H]3O2)([C@@]5([C@@](CC4)([C@]6([C@@](CC[C@](C6)(C(O)=O)C)(C)CC5)[H])C)C)[H])C)(C)C</smiles> <smiles>C1[C@H](O)C([C@@]23[C@](C1)([H])[C@]4([C@](C[C@H]3O2)([C@@]5([C@@](CC4)([C@]6([C@@](CC[C@](C6)(C(O)=O)C)(C)CC5)[H])C)C)[H])C)(C)C</smiles> is A hexacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as epoxy monocarboxylic acid , hydroxy monocarboxylic acid , hexacyclic triterpenoid .


The molecule <smiles>C1CCC(=CC1)CCNC(=O)C2=CC=C(C=C2)F</smiles> <smiles>C1CCC(=CC1)CCNC(=O)C2=CC=C(C=C2)F</smiles> is N-[2-(1-cyclohexenyl)ethyl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC(C[C@H]1CC(=O)C)=O)CO)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC(C[C@H]1CC(=O)C)=O)CO)C)C)CC(C)C</smiles> is Phomacin F. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and D-mannopyranose residues joined in sequence by a (1->2) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide , glycosylmannose derivative .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO</smiles> is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units joined together in sequence by (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C1=CC(=CC2=C1C=CN2)OS(=O)(=O)O</smiles> is a member of the class of indoles that is 6-hydroxyindole in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of indoles. It is a conjugate acid of a 6-hydroxyindole sulfate(1-).


The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)/CO</smiles> is a purine ribonucleoside 5'-monophosphate that is AMP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is an adenosine 5'-phosphate, a purine ribonucleoside 5'-monophosphate and a N-glycosylzeatin. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-phosphate(2-).


The molecule <smiles>[C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H]([C@@H]([NH3+])C(=O)[O-])O)(O1)[H])O)O</smiles> <smiles>[C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H]([C@@H]([NH3+])C(=O)[O-])O)(O1)[H])O)O</smiles> is major microspecies at pH 7.3. Its functional parent is uridine . Its functional parent is glycine zwitterion . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(C)C12CC1C(=C)CC2</smiles> <smiles>CC(C)C12CC1C(=C)CC2</smiles> is A thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species. It has the role of plant metabolite . It is also related to or classified as thujene .


The molecule <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=5C=CC=CC5)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)C=CN=C6)=O)(C)O4)C)[H])=O)(O)C</smiles> <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=5C=CC=CC5)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)C=CN=C6)=O)(C)O4)C)[H])=O)(O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum and Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as macrolide  .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , benzoate ester , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>O=C(C1=CC=C(C=C1)C)CN2C(=N)SC3=C2CCCC3</smiles> <smiles>O=C(C1=CC=C(C=C1)C)CN2C(=N)SC3=C2CCCC3</smiles> is A member of the class of  benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazol-2(3H)-imine substituted by a 2-(4-methylphenyl)-2-oxoethyl group at position 3. It is also related to or classified as imine  . It is also related to or classified as toluenes , benzothiazoles , aromatic ketone .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H]([C@H](O)CO)O)[C@@H](CO)O)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H]([C@H](O)CO)O)[C@@H](CO)O)[C@H](O)CO</smiles> is A glycosyl alditol consisting of beta-D-galactofuranose and D-altritol residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is D-altritol . Its functional parent is beta-D-galactofuranose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A D-GalpNAc-(1->3)-D-GalpNAc in which the 2-acetamidogalactosyl group (attached to position 3 of the 2-acetamidogalactose moiety) has alpha- configuration. It is also related to or classified as D-GalpNAc-(1->3)-D-GalpNAc  .


The molecule <smiles>O=C1CCC(=O)N1</smiles> <smiles>O=C1CCC(=O)N1</smiles> is A dicarboximide that is pyrrolidine which is substituted by oxo groups at positions 2 and 5. It is also related to or classified as dicarboximide  . It is also related to or classified as pyrrolidinone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCC)O</smiles> is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is heneicosanoyl. It is a ceramide phosphoethanolamine (35:1) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from a henicosanoic acid.


The molecule <smiles>C/C=C/C1=CN2[C@@H](C1)[C@H](NC3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@]([C@H]([C@@H](O4)C)NC)(C)O)O)C)O)O</smiles> is an aminoglycoside antibiotic produced by Streptosporangium sibiricum that also exhibits antitumour properties. It has a role as a bacterial metabolite and an antineoplastic agent. It is a pyrrolobenzodiazepine, an aminoglycoside antibiotic, a member of phenols and a hemiaminal.


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an alpha-D-GalpNAc-(1->3)-D-GalpNAc in which the anomeric hydroxy group has alpha- configuration. It is also related to or classified as alpha-D-GalpNAc-(1->3)-D-GalpNAc  .


The molecule <smiles>O=C(OC1=CC(=C([C@@H]([C@@H](O)[C@@H](C(=O)C)C)C)C=C1)/C=C/CO)C</smiles> <smiles>O=C(OC1=CC(=C([C@@H]([C@@H](O)[C@@H](C(=O)C)C)C)C=C1)/C=C/CO)C</smiles> is Benwamycin C. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co--]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co--]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is A cobalamin in which the central cobalt atom has an oxidation state of +3. It has the role of mouse metabolite . It is also related to or classified as cobalamin  .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC</smiles> is an alkylglucosinolate that is the conjugate base of propylglucosinolic acid. It is also related to or classified as alkylglucosinolate .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-glucoside that is coniferaldehyde in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an enal and a monomethoxybenzene. It derives from a coniferyl aldehyde.


The molecule <smiles>CC1=C(SCCO1)C(=O)NC2=CC=CC=C2</smiles> is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid. A fungicide for control of bunts and smuts normally that is normally used as a seed treatment. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an anilide, an enamide, an oxacycle, an organosulfur heterocyclic compound, an anilide fungicide and a secondary carboxamide.


The molecule <smiles>NC1CC(=O)NC1=O</smiles> <smiles>NC1CC(=O)NC1=O</smiles> is A pyrrolidinone that is succinimide substituted by an amino group at position 3. It has the role of Maillard reaction product . Its functional parent is succinimide . It is also related to or classified as dicarboximide  . It is also related to or classified as pyrrolidinone , primary amino compound .


The molecule <smiles>CCN(CC)CCOC(=O)c1ccc(N)cc1Cl</smiles> <smiles>CCN(CC)CCOC(=O)c1ccc(N)cc1Cl</smiles> is procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has the role of central nervous system depressant . It has the role of local anaesthetic . It has the role of peripheral nervous system drug . Its functional parent is 2-diethylaminoethanol . Its functional parent is 4-amino-2-chlorobenzoic acid . It is also related to or classified as benzoate ester , monochlorobenzenes .


The molecule <smiles>CN1C(=O)C2=C(NC1=O)N=NC=N2</smiles> <smiles>CN1C(=O)C2=C(NC1=O)N=NC=N2</smiles> is A pyrimidotriazine that is 6-methyl-5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 6. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of bacterial metabolite . Its functional parent is 1,6-didemethyltoxoflavin . It is also related to or classified as pyrimidotriazine , carbonyl compound .


The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)COP(OP(O)(=O)O)(=O)O)OC(C=4C=CC=CC4NC)=O</smiles> <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)COP(OP(O)(=O)O)(=O)O)OC(C=4C=CC=CC4NC)=O</smiles> is A purine ribonucleoside 5'-diphosphate that is GDP substituted at the 3' position by an N-methylanthraniloyl group. It has the role of fluorescent probe . Its functional parent is N-methylanthranilic acid . Its functional parent is GDP . It is also related to or classified as purine ribonucleoside 5'-diphosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol where both acyl groups are specified as octadecanoyl. Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 36:0  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=N4)C(=O)[O-]</smiles> is a steroid acid anion, that is the conjugate base of pyridinestrone-3-carboxylic acid. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It is a conjugate base of a pyridinestrone-3-carboxylic acid.


The molecule <smiles>ClC1=C(O)C(Cl)=CC(=C1)C[C@H]2NC(=O)[C@H]3CCCN3C2=O</smiles> <smiles>ClC1=C(O)C(Cl)=CC(=C1)C[C@H]2NC(=O)[C@H]3CCCN3C2=O</smiles> is Cyclo(13,15-dichloro-L-Pro-L-Tyr). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O</smiles> <smiles>CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O</smiles> is A purine ribonucleoside 5'-diphosphate that is GDP substituted at position 2' by an N-methylanthraniloyl group. It has the role of fluorescent probe . Its functional parent is N-methylanthranilic acid . Its functional parent is GDP . It is also related to or classified as purine ribonucleoside 5'-diphosphate .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SCCCCCCN)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and a primary amino compound. It derives from a 3',5'-cyclic GMP.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)N(C2=O)CO</smiles> is a primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent. It is a primary alcohol and a member of phthalimides. It derives from a phthalimide.


The molecule <smiles>[C@H]1([C@H](C(O[C@@H]([C@@H]1OS([O-])(=O)=O)CO)O)NC(C)=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C([O-])=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS([O-])(=O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C([O-])=O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(C)=O)O)O)NC(C)=O)O)O</smiles> <smiles>[C@H]1([C@H](C(O[C@@H]([C@@H]1OS([O-])(=O)=O)CO)O)NC(C)=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C([O-])=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS([O-])(=O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C([O-])=O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(C)=O)O)O)NC(C)=O)O)O</smiles> is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-L-iduronyl-(1->3)-N-acetyl-beta-D-4-sulfogalactosaminyl-(1->4)-alpha-L-iduronyl-(1->3)-N-acetyl-D-4-sulfogalactosamine(4-). Its functional parent is dermatan sulfate polyanion . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5C=CC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)C=CN=C6)=O)(C)O4)C)[H])=O)C</smiles> <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5C=CC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)C=CN=C6)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as macrolide  .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , benzoate ester , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1</smiles> <smiles>CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1</smiles> is A tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, urticaria, and asthma. It has the role of antidepressant . It has the role of H1-receptor antagonist . It has the role of histamine antagonist . It has the role of anti-allergic agent . It has the role of serotonin uptake inhibitor . It has the role of antipruritic drug . It is also related to or classified as pyridines , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of propylglucosinolate . It is also related to or classified as alkylglucosinolic acid .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]</smiles> is A pentacyclic triterpenoid that is lupane in which the hydrogen at the 3beta position is substituted by a hydroxy group. It occurs in the skin of lupin seeds, as well as in the latex of fig trees and of rubber plants. It is also found in many edible fruits and vegetables. It has the role of anti-inflammatory drug . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>O1[C@@H]2[C@H](O[C@@H](N3C(NC([C@]([C@@]3(C=4C(=CN([C@@H]5O[C@H](COP1(=O)O)[C@H](C5)O)C(N4)=O)C)[H])(C)O)=O)=O)C2)CO</smiles> <smiles>O1[C@@H]2[C@H](O[C@@H](N3C(NC([C@]([C@@]3(C=4C(=CN([C@@H]5O[C@H](COP1(=O)O)[C@H](C5)O)C(N4)=O)C)[H])(C)O)=O)=O)C2)CO</smiles> is A single-stranded DNA oligonucleotide consisting of two thymidine molecules linked (3'->5') and also with a C6-C4 bond. It results from irradiation at 254 nm of normal dTpT (PDB entry: 1EHL). It is also related to or classified as single-stranded DNA oligonucleotide .


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)OC(=O)C)C)C)C)O)O</smiles> is a cardenolide glycoside that is the 12-acetate of digoxin. It is a cardenolide glycoside and an acetate ester. It derives from a digoxin.


The molecule <smiles>C([C@H]([C@H]([C@](CO)(C(=O)[O-])O)O)O)O</smiles> is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of 2-carboxy-D-arabinitol; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol.


The molecule <smiles>C(CCC(=O)N)CC(CCSC(=O)CCC(=O)O)S</smiles> is a thiol and a S-substituted dihydrolipoamide. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite.


The molecule <smiles>CCCCCC(=O)/C=C/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-EDE. It is an organic molecular entity and an oxo fatty acid anion. It is a conjugate base of a 15-oxoEDE.


The molecule <smiles>CC1=CC(=O)N(C(=C1)C2CCCCC2)O</smiles> is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is a pyridone, a cyclic hydroxamic acid and a hydroxypyridone antifungal drug.


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@@]3(C(=O)NC4=C3C=CC(=C4CC=C(C)C)O)C(C=C)(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@@]3(C(=O)NC4=C3C=CC(=C4CC=C(C)C)O)C(C=C)(C)C)CCC2</smiles> is Asperochramide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1CCCCC1=O</smiles> <smiles>O=C1CCCCC1=O</smiles> is A cyclohexanedione carrying oxo substituents at positions 1 and 2. It is also related to or classified as cyclohexanedione  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)C3=CC(=CC=C3)O</smiles> <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)C3=CC(=CC=C3)O</smiles> is 3-hydroxybenzoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O=[N+](O)[O-].C=1C=CC2=C(C1)CCCC2C3=NCCN3</smiles> <smiles>O=[N+](O)[O-].C=1C=CC2=C(C1)CCCC2C3=NCCN3</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of tetryzoline and nitric acid. It is used as a drug for the temporary relief of discomfort and redness  of eyes due to minor eye irritations. It has the role of sympathomimetic agent . It has the role of vasoconstrictor agent . It has the role of ophthalmology drug . It is also related to or classified as organic nitrate salt .


The molecule <smiles>CC1=CC2=C(C=C1)N=C(S2)NC(=O)CN(C)S(=O)(=O)C3=CC=C(S3)Br</smiles> <smiles>CC1=CC2=C(C=C1)N=C(S2)NC(=O)CN(C)S(=O)(=O)C3=CC=C(S3)Br</smiles> is 2-[(5-bromo-2-thiophenyl)sulfonyl-methylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC(CC1)=O)CO)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC(CC1)=O)CO)C)C)CC(C)C</smiles> is Phomacin D. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)CO)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a triol and a pentacyclic triterpenoid.


The molecule <smiles>CCCCC[C@H]1[C@@H](O1)[C@H](/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the three chiral centres at positions 13, 14 and 15 all have S-configuration. It has a role as a human metabolite. It is a conjugate acid of a (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate.


The molecule <smiles>NC(=O)\C=C/C([O-])=O</smiles> <smiles>NC(=O)\C=C/C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of maleamic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H](C5=C4C(=CC=C5)O)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a steroid saponin, a beta-D-glucoside, a delta-lactone, a 1-hydroxy steroid, a 6alpha-hydroxy steroid and a monosaccharide derivative.


The molecule <smiles>COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C([O-])=O)=N1</smiles> <smiles>COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C([O-])=O)=N1</smiles> is A monocarboxylic acid anion that is the conjugate base of bispyribac, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC(C)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC(C)C</smiles> is an alkylglucosinolate that is the conjugate base of isobutylglucosinolic acid. It is also related to or classified as alkylglucosinolate .


The molecule <smiles>COC1=C(C=CC(=C1)C=C2C(=O)NC(=O)S2)OC(=O)C3=CC=CO3</smiles> <smiles>COC1=C(C=CC(=C1)C=C2C(=O)NC(=O)S2)OC(=O)C3=CC=CO3</smiles> is 2-furancarboxylic acid [4-[(2,4-dioxo-5-thiazolidinylidene)methyl]-2-methoxyphenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[H][C@@]12CC3=[NH+]C4=CC(Cl)=CC=C4C(N)=C3[C@@]([H])(CC(CC[NH3+])=C1)C2</smiles> <smiles>[H][C@@]12CC3=[NH+]C4=CC(Cl)=CC=C4C(N)=C3[C@@]([H])(CC(CC[NH3+])=C1)C2</smiles> is A primary ammonium ion resulting from the protonation of the imine nitrogen and primary amine; Major species at pH 7.3. It is a conjugate acid of huprine 19 . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C1CC(C2=NCCN2)c2ccccc2C1</smiles> <smiles>C1CC(C2=NCCN2)c2ccccc2C1</smiles> is tetryzoline. It has the role of sympathomimetic agent . It has the role of nasal decongestant . It is also related to or classified as carboxamidine  . It is also related to or classified as imidazolines .


The molecule <smiles>CC[C@@H](CO)NCCN[C@@H](CC)CO</smiles> is an ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone. It has a role as an antitubercular agent, an environmental contaminant and a xenobiotic. It is a member of ethanolamines and an ethylenediamine derivative.


The molecule <smiles>CC(=O)NC(CC1=CC=CC=C1)C(=O)O</smiles> is the N-acetyl derivative of phenylalanine. It has a role as an antidepressant and a metabolite. It is a N-acetyl-amino acid and a phenylalanine derivative.


The molecule <smiles>OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> <smiles>OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 4 and 5. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate .


The molecule <smiles>COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O</smiles> <smiles>COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O</smiles> is the conjugate acid of 7-O-acetylsalutaridinol arising from protonation of the tertiary amino function. It is a conjugate acid of 7-O-acetylsalutaridinol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O=C1C(=O)C[C@H](CC(C)=C[C@@H]2[C@]3(C(C1)=O)C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)CO</smiles> <smiles>O=C1C(=O)C[C@H](CC(C)=C[C@@H]2[C@]3(C(C1)=O)C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)CO</smiles> is Phomacin E. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


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[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O</smiles> is a branched mannopentaose consisting of alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannosewhere the mannosyl residue at the non-reducing end has two further alpha-D-mannosyl residues attached at positions 3 and 6 respectively.


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O</smiles> is this compound is not the conjugated base of CHEBI:59414 as the reducing end of of the sugar moiety is different


The molecule <smiles>C=1C=CC2=C(C1)CCCC2C3=[NH+]CCN3</smiles> <smiles>C=1C=CC2=C(C1)CCCC2C3=[NH+]CCN3</smiles> is an imidazolium ion resulting from the protonation of the dihydro imidazole ring of tetryzoline. It is a conjugate acid of tetryzoline . It is also related to or classified as imidazolium ion .


The molecule <smiles>[H][C@@]12CC3=NC4=CC(Cl)=CC=C4C(N)=C3[C@@]([H])(CC(CCN)=C1)C2</smiles> <smiles>[H][C@@]12CC3=NC4=CC(Cl)=CC=C4C(N)=C3[C@@]([H])(CC(CCN)=C1)C2</smiles> is an organic heterotetracyclic compound that is 6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline substituted by chloro, 2-aminoethyl, and amino groups at positions 3, 9, and 12, respectively (the 7R,11R-stereoisomer). It is a butyrylcholinesterase inhibitor (IC50 = 1.2muM). It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterotetracyclic compound , primary amino compound .


The molecule <smiles>CCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxydodecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3O)OC)OC)O</smiles> is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.


The molecule <smiles>CC(C)C12CC=C(C)C1C2</smiles> <smiles>CC(C)C12CC=C(C)C1C2</smiles> is A thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 2 and 5 by methyl and isopropyl groups, respectively. It is also related to or classified as thujene .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC(C)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC(C)C</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of isobutylglucosinolate . It is also related to or classified as alkylglucosinolic acid .


The molecule <smiles>C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3</smiles> <smiles>C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3</smiles> is A pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in the treatment of hypertension and heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of prodrug . Its functional parent is Cilazaprilat . It is also related to or classified as ethyl ester  . It is also related to or classified as dicarboxylic acid monoester , pyridazinodiazepine .


The molecule <smiles>[C@]123[C@]([C@@H](C[C@]([C@H]1OC(C=4C=NC=CC4)=O)(C(O2)(C)C)[H])OC(C5=CC=CC=C5)=O)([C@H](CC[C@@]3(O)C)OC(C6=CC=CC=C6)=O)C</smiles> <smiles>[C@]123[C@]([C@@H](C[C@]([C@H]1OC(C=4C=NC=CC4)=O)(C(O2)(C)C)[H])OC(C5=CC=CC=C5)=O)([C@H](CC[C@@]3(O)C)OC(C6=CC=CC=C6)=O)C</smiles> is A sesquiterpene alkaloid that is isolated from the stem of Tripterygium regelii. It has the role of plant metabolite . Its functional parent is nicotinic acid .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , organic heterotricyclic compound , bridged compound , benzoate ester , oxacycle , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC</smiles> is an alkylglucosinolate that is the conjugate base of butylglucosinolic acid. It is also related to or classified as alkylglucosinolate .


The molecule <smiles>[Se]([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)(C2=NC(=CN2)C[C@@H](C([O-])=O)[N+](C)(C)C)=O</smiles> <smiles>[Se]([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)(C2=NC(=CN2)C[C@@H](C([O-])=O)[N+](C)(C)C)=O</smiles> is major species at pH 7.3. It is also related to or classified as N-acetyl-D-hexosamine  . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-38:0 in which the alkyl and acyl groups (located at positions 1 and 2 respectively) are octadecyl and icosanoyl. It is a phosphatidylcholine O-38:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.


The molecule <smiles>CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC</smiles> is a member of the class of benzazepines that is 7,8-dimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one in which the amide hydrogen is replaced by a [{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl} group. Used (as its hydrochloride salt) to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has a role as a cardiotonic drug. It is a benzazepine, a tertiary amino compound, a carbobicyclic compound and an aromatic ether. It is a conjugate base of an ivabradine(1+).


The molecule <smiles>[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21</smiles> <smiles>[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21</smiles> is A member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 4 is substituted by a 3-methylbut-2-en-1-yl group. Its functional parent is 3,6,9-trihydroxypterocarpan . It is also related to or classified as pterocarpans  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3.O</smiles> <smiles>C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3.O</smiles> is A hydrate that is the monohydrate of cilazapril. It is used for the treatment of hypertension and heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of prodrug . It is also related to or classified as hydrate .


The molecule <smiles>CC1=CC=C(C=C1)C(=NOC(=O)C2=CC(=CC=C2)F)N</smiles> <smiles>CC1=CC=C(C=C1)C(=NOC(=O)C2=CC(=CC=C2)F)N</smiles> is 3-fluorobenzoic acid [[amino-(4-methylphenyl)methylidene]amino] ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O=C1OC([C@@]23O[C@@H]2C[C@]4([C@@]5(C3=C1)[C@@]6(O[C@@]7(O)[C@@](C5)(C)C(C48C(=O)O[C@H](C87O6)C)=C)C)C)(C)C</smiles> <smiles>O=C1OC([C@@]23O[C@@H]2C[C@]4([C@@]5(C3=C1)[C@@]6(O[C@@]7(O)[C@@](C5)(C)C(C48C(=O)O[C@H](C87O6)C)=C)C)C)(C)C</smiles> is Dhilirolide C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O.[O-]S(=O)(=O)[O-].O=[V+2]</smiles> is a hydrate derived from vanadyl sulfate (number of water molecules is not specified). It is a hydrate, a vanadium coordination entity and a metal sulfate. It contains a vanadyl sulfate.


The molecule <smiles>CC1=NN(C(=C1/C=N/OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C</smiles> is a pyrazole acaricide and a tert-butyl ester. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor. It derives from a hydride of a 1H-pyrazole.


The molecule <smiles>C1(C(C([C@@H](CO)OC1O)O)O)NC(C)=O</smiles> <smiles>C1(C(C([C@@H](CO)OC1O)O)O)NC(C)=O</smiles> is any N-acetylhexosamine in which the hexosamine has D-configuration. The structure provided is an illustrative example of the pyranose form of an N-acetyl-D-hexosamine. It is also related to or classified as N-acetylhexosamine  .


The molecule <smiles>C=1(C=2C(=CC(=CC2)C(C)(C)C)C=CC1C(C)(C)C)S(O)(=O)=O</smiles> <smiles>C=1(C=2C(=CC(=CC2)C(C)(C)C)C=CC1C(C)(C)C)S(O)(=O)=O</smiles> is A naphthalenesulfonic acid that is naphthalene-1-sulfonic acid which is substituted by tert-butyl groups at positions 2 and 6. It has the role of antitussive . It is a conjugate acid of dibunate . It is also related to or classified as naphthalenesulfonic acid .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@]5([C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 5 (the 2alpha,3beta stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a triol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an ursane.


The molecule <smiles>[C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O.Cl</smiles> <smiles>[C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O.Cl</smiles> is A hydrochloride obtained by combining N(gamma)-nitro-L-arginine methyl ester with one equivalent of hydrochloric acid. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@]([H])([C@H](C)C[C@@H](OC(C)=O)[C@]5([H])OC5(C)C)C(=O)[C@H](O)[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@]([H])([C@H](C)C[C@@H](OC(C)=O)[C@]5([H])OC5(C)C)C(=O)[C@H](O)[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C</smiles> is 23-O-acetylshengmanol 3-O-beta-D-xylopyranoside. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N</smiles> is a ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond. It has a role as an anti-arrhythmia drug, a vasodilator agent, an analgesic, a human metabolite and a fundamental metabolite. It is a purines D-ribonucleoside and a member of adenosines. It derives from an adenine.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)O</smiles> is an icosatetraenoic acid in which the four double bonds have Z configuration and are located at positions 5, 11, 14 and 17. It has a role as a plant metabolite. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-icosatetraenoate.


The molecule <smiles>Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O</smiles> <smiles>Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid, formed ny proton loss from the carboxy group. It is also related to or classified as monocarboxylic acid anion  .