mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NC1=NC(=O)N(C=C1)[C@@H]1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)=C[C@H]1O</smiles> is an organic triphosphate resulting from the formal condensation of the 5'-hydroxy group of 3'-deoxy-3',4'-didehydro-cytidine with triphosphoric acid. It is a chain terminator for RNA-dependent RNA polymerases. It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor. It has the role of antiviral agent. It has the role of antimetabolite. Its functional parent is 3'-deoxy-3',4'-didehydro-cytidine. It is a conjugate acid of 3'-deoxy-3',4'-didehydro-CTP(4-). It is also related to or classified as pyrimidone, organic triphosphate.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotriose composed of three beta-D-galactopyranose units joined by (1->3)-linkages. It is also related to or classified as galactotriose.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a multi-methyl-branched fatty acyl-CoA having 2-hydroxyphytanoyl as the S-acyl group. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a phytanoyl-CoA and a 2-hydroxyphytanic acid. It is a conjugate acid of a 2-hydroxyphytanoyl-CoA(4-).
The molecule <smiles>CC1=C(C(=O)C(=CC1=O)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a polyprenylbenzoquinone that is 2-decaprenyl-1,4-benzoquinone carrying additional methyl and methoxy substituents at positions 3 and 6 respectively. It has a role as a human metabolite and a bacterial metabolite.
The molecule <smiles>CC1=CCC(=CC1)C(C)CCC=C(C)C</smiles> is a sesquiterpene that is alpha-curcumene in which the p-tolyl group has been reduced to a 4-methylcyclohexa-1,4-dien-1-yl group. It is a sesquiterpene and a cyclohexadiene.
The molecule <smiles>[O-]S(=O)(=S)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from thiosulfuric acid. It has a role as a human metabolite. It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a thiosulfate(1-).
The molecule <smiles>C([C@H]([C@@H](C(=O)O)N)O)OP(=O)(O)O</smiles> is an O-phosphoamino acid and a L-threonine derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-(phosphonatooxy)-L-threonine(2-).
The molecule <smiles>COP(=O)(OC)OC=C(Cl)Cl</smiles> is an alkenyl phosphate that is the 2,2-dichloroethenyl ester of dimethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anthelminthic drug, an EC 3.1.1.8 (cholinesterase) inhibitor, an antibacterial agent and an antifungal agent. It is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide and an organochlorine acaricide.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC(C)NC(=O)C1=CC(=C2C=CC=CC2=O)ON1</smiles> is N-butan-2-yl-5-(6-oxo-1-cyclohexa-2,4-dienylidene)-2H-isoxazole-3-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCOC(=O)COC1=C(OC2=CC(N3C(=O)C=C(N(C)C3=O)C(F)(F)F)=C(F)C=C2Cl)C=CC=N1</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of S-3100-CA with ethanol. It is a proherbicide for S-3100-CA  and exhibits high efficacy against a wide range of broad-leaved weeds and grass weeds. It has the role of proherbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. Its functional parent is S-3100-CA. It is also related to or classified as ethyl ester .      It is also related to or classified as monofluorobenzenes . It is also related to or classified as organofluorine compound . It is also related to or classified as pyridines, aromatic ether, pyrimidone, diether, monochlorobenzenes.
The molecule <smiles>[C@@H]([C@H]([C@H]([C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O)O)O)(CO)O</smiles> is A glycoside composed of two beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. Its functional parent is galactitol. It is also related to or classified as glycoside .
The molecule <smiles>CC(C#C)OC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl</smiles> is a dicarboximide that is 4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione in which the nitrogen has been substituted by a 5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl group. It is a dicarboximide, a terminal acetylenic compound, an aromatic ether, a member of monofluorobenzenes, a member of monochlorobenzenes and a pyrroline.
The molecule <smiles>CC1=CC(=C(C=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)O</smiles> is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has R configuration. It is an enantiomer of a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid.
The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is tiglic acid. It is also related to or classified as delta-lactone .  It is also related to or classified as methyl ester .    It is also related to or classified as acetate ester . It is also related to or classified as enoate ester . It is also related to or classified as furans, bridged compound, organic heteropentacyclic compound, limonoid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H](C(O8)O)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)O)O)O</smiles> is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence.
The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC=C(C=C2)O)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O</smiles> is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol, a secondary alcohol and a primary alcohol.
The molecule <smiles>N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A UDP-amino sugar having 4-amino-4-deoxy-beta-L-arabinopyranose as the amino sugar component. It has the role of Escherichia coli metabolite. Its functional parent is 4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>O(C(=O)N[C@@H](CCCCNC(=O)C=C)C(O)=O)CC1=CC=CC=C1</smiles> is N6-Acryloyl-N2-[(benzyloxy)carbonyl]lysine. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A  limonoid that is the 1,2-diacetyl derivative of trichagmalin C. It has been isolated from Trichilia connaroides. It has the role of plant metabolite. Its functional parent is isobutyric acid. Its functional parent is trichagmalin C. Its functional parent is tiglic acid. It is also related to or classified as delta-lactone .  It is also related to or classified as methyl ester .    It is also related to or classified as acetate ester . It is also related to or classified as furans, bridged compound, organic heteropentacyclic compound, limonoid.
The molecule <smiles>CC1=CC2=NC(=NC(=O)N2N1)C(F)(F)F</smiles> is 7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycoside composed of three beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. Its functional parent is galactitol. It is also related to or classified as glycoside . It is also related to or classified as tetrasaccharide .
The molecule <smiles>CC(=CCOP(=O)(O)OP(=O)(O)O)C</smiles> is a prenol phosphate that is a phosphoantigen comprising the O-pyrophosphate of prenol. It has a role as an epitope, a phosphoantigen, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a prenyl diphosphate(3-).
The molecule <smiles>C(CCCC(=O)[O-])CCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of of azelaic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and an azelaate. It is a conjugate base of a nonanedioic acid.
The molecule <smiles>CC(=O)OCC(C(=O)C1=CC(=C(C=C1)OC)OC)OC2=CC=CC=C2OC</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of veratrone with acetic acid. It is an aromatic ketone, a dimethoxybenzene and an acetate ester. It derives from a veratrone.
The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate substituted on N-6 by geminal methyl groups. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>[C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)O)OO2)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>COC1=C(O)C=CC(=C1)C(C)=O</smiles> is an aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antirheumatic drug. It has the role of peripheral nervous system drug. It has the role of EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor. It has the role of plant metabolite. It is also related to or classified as acetophenones, methyl ketone, aromatic ketone.
The molecule <smiles>CC(C)OC(=O)C1=C(N(N=N1)C2=NON=C2N)CSC3=CC=CC=N3</smiles> is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-pyridinylthio)methyl]-4-triazolecarboxylic acid propan-2-yl ester.   It is also related to or classified as isopropyl ester . It is also related to or classified as pyridines, aryl sulfide, oxadiazole, azole.
The molecule <smiles>CC(C)C1CCC(=C)CC1</smiles> is a monoterpene consisting of methylenecyclohexane having an isopropyl substituent at the 4-position. It derives from a hydride of a p-menthane.
The molecule <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of plant metabolite. Its functional parent is isobutyric acid. Its functional parent is trichagmalin C. Its functional parent is tiglic acid. It is also related to or classified as delta-lactone .  It is also related to or classified as methyl ester .    It is also related to or classified as acetate ester . It is also related to or classified as furans, bridged compound, organic heteropentacyclic compound, limonoid.
The molecule <smiles>CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5OC(O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H]1C(O)=O</smiles> is A pentasaccharide derivative composed of a 4-O-methyl-beta-D-glucuronic acid (at the non-reducing end) and four beta-D-galactose units all joined via (1->6)-linkages. It is also related to or classified as pentasaccharide derivative.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC([O-])=O)=O)O)=C/[C@H](C/C=C\CC)O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin E3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO</smiles> is a 1,3-thiazolium cation that is 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole alkylated at the N3 position by a (2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl group. It has a role as an antimetabolite and a vitamin B1 antagonist.
The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H](CO)N=[N+]=[N-])O)O)C(=O)[O-]</smiles> is the carbohydrate acid derivative anion formed from (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid by proton loss from the carboxy group. It is a conjugate base of an (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)OC)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a polyphenol, a member of pterocarpans and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.
The molecule <smiles>C1=CC=C(C(=C1)O)OS(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of pyrocatechol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a xenobiotic. It is a conjugate base of a pyrocatechol sulfate.
The molecule <smiles>OI([O-])([O-])([O-])([O-])=O</smiles> is orthoperiodate(4-). It is a conjugate acid of orthoperiodate(5-). It is also related to or classified as orthoperiodate ion.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4CC4</smiles> is [(8R,9S,10R)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C=C1)C(C[NH3+])O</smiles> is an ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a phenylethanolamine.
The molecule <smiles>O=C1O[C@@H]([C@H](O)[C@@H]2C[C@](C=3C(=O)O[C@H](C3)CCCCCC)(C(=O)OC)[C@@]4(C2)C(=O)O[C@H](C4)O)CC=C1</smiles> is 6A-Methylpenicillactone A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>ClC(C(O)C/C=C\C/C=C\CC)/C=C\C(O)C/C=C\CCCC(O)=O</smiles> is 8,12-dihydroxy-11-chloro-5Z,9Z,14Z,17Z-eicosatetraenoic acid. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C</smiles> is LSM-40474. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[C@H]1COC(O)[C@@H](O)[C@H]1O</smiles> is the L-stereoisomer of ribopyranose. It is also related to or classified as L-ribose . It is also related to or classified as ribopyranose .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6S,9R)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotriose composed of three beta-D-galactose units joined by (1->6)-linkages. It is also related to or classified as galactotriose.
The molecule <smiles>CN(C(=N)N[N+](=O)[O-])N=O</smiles> is an N-nitroguanidine compound having nitroso and methyl substituents at the N'-position It has a role as an alkylating agent. It derives from a nitroguanidine.
The molecule <smiles>CC(=CCC/C(=C/C=C/C(=O)C)/C)C</smiles> is a terpene ketone derived from ring cleavage of the apo carotenoid beta-ionone. It has a role as a fragrance. It derives from a beta-ionone.
The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of plant metabolite. Its functional parent is isobutyric acid. Its functional parent is tiglic acid. It is also related to or classified as delta-lactone .  It is also related to or classified as methyl ester .    It is also related to or classified as enoate ester . It is also related to or classified as furans, bridged compound, organic heteropentacyclic compound, limonoid.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C(=N2)N)CCCCC(=O)O</smiles> is a 2-aminobenzimidazole having methyl substituents at the 5- and 6-positions and a 5-carboxypentyl group at the 1-position. It has a role as an epitope. It is a dimethylbenzimidazole and a monocarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 12-HEPE that consists of (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the 12-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite, a mouse metabolite and a rat metabolite.
The molecule <smiles>[H]OI=O</smiles> is iodous acid. It is a conjugate acid of iodite. It is also related to or classified as iodine oxoacid.
The molecule <smiles>C(C(=O)CC(=O)O)C(=O)/C=C\\C(=O)O</smiles> is a beta-diketone and an oxo dicarboxylic acid. It derives from an oct-2-enedioic acid. It is a conjugate acid of a 4-maleylacetoacetate. It is a tautomer of a (2Z,4E)-4-hydroxy-6-oxoocta-2,4-dienedioic acid.
The molecule <smiles>[NH3+]C(C[SeH])C(O)=O</smiles> is an alpha-amino-acid cation resulting from the protonation of the amino group of selenocysteine. It is a conjugate acid of selenocysteine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@]3(OC(C)=O)[C@](CC4=C(CC[C@@]5(C)[C@@H](OC(=O)C(O)=C45)c4ccoc4)[C@]13C)(OC(C)=O)[C@H]2OC(=O)C(C)=C</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of plant metabolite. Its functional parent is methacrylic acid. It is also related to or classified as delta-lactone .  It is also related to or classified as methyl ester .    It is also related to or classified as acetate ester . It is also related to or classified as enoate ester . It is also related to or classified as furans, bridged compound, organic heteropentacyclic compound, limonoid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](C)O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A linear amino tetrasaccharide composed of alpha-L-rhamnose, alpha-D-galactose, N-acetyl beta-D-glucosamine and alpha-L-rhamnose units joined by sequential (1->3)-, (1->3)- and (1->4)-linkages. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(=C[C@@H](OS(O)(=O)=O)CC3)C1)C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]</smiles> is A steroid sulfate that is 4-androstene-3beta,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of 4-androstene-3beta,17beta-diol disulfate anion. It is a conjugate acid of 4-androstene-3beta,17beta-diol disulfate(2-). It is also related to or classified as steroid sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has palmitoyl and palmitoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and a hexadecanoic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#30 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#30 and a (3R,16R)-3,16-dihydroxymargaric acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfo-D-fructofuranose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose.
The molecule <smiles>C(CCCN1C(=O)N(C(=O)N(C1=O)CCCCCCN=C=O)CCCCCCN=C=O)CCN=C=O</smiles> is a derivative of isocyanuric acid having a 6-isocyanatohexyl group at each of the 1-, 3- and 5-positions. It derives from an isocyanuric acid.
The molecule <smiles>C1(=CC=CC=C1C(=O)OCCCCC)C(=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 pentanol. It has the role of anti-estrogen. It has the role of xenobiotic metabolite. It has the role of rat metabolite. Its functional parent is pentan-1-ol. It is also related to or classified as phthalic acid monoester.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.