mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O</smiles> is a gallotannin obtained by acylation of the five hydroxy groups of D-glucose by 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid (a gallic acid dimer). It has a role as a carcinogenic agent and a metabolite. It is a gallotannin, a D-glucoside and a monosaccharide derivative. It derives from a gallic acid.
The molecule <smiles>COC(=O)CCCCC(=O)O</smiles> is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> is 1-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=O)(N)NN</smiles> is a monocarboxylic acid amide that is urea where one of the amino groups has been replaced with hydrazine. It is a monocarboxylic acid amide, a one-carbon compound, a member of ureas and a carbohydrazide.
The molecule <smiles>[H][C@@]1(OC(=O)c2c(OC)c(OC)ccc12)[C@]1([H])N(C)CCc2cc3OCOc3cc12</smiles> is Hydrastine. It has the role of metabolite. It is also related to or classified as isoquinolines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0).
The molecule <smiles>CC(=O)O[C@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)CC[C@H]4C[C@H]5CCC[C@H](C1)N5CO4)O</smiles> is a piperidine alkaloid that is lythranidine with the hydroxy group C-10 esterified into an acetate and a methylene bridge formed between the hydroxy at C-9 and the piperidine nitrogen. It derives from a lythranidine.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\\CCCCCC)O</smiles> is a N-hexadecenoylsphingosine-1-phosphocholine in which the amino group of sphingosine is in amide linkage with a 9Z-hexadecenoyl fatty acid. It has a role as a mouse metabolite.
The molecule <smiles>CCCCC\C=C/CC(O)CCCCCCCCC([O-])=O</smiles> is A hydroxy monounsaturated fatty acid anion that is the conjugate base of (12Z)-10-hydroxyoctadec-12-enoic acid, resulting from the deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as octadecenoate . It is also related to or classified as hydroxy monounsaturated fatty acid anion.
The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4([C@](C[C@H](CC4)O)([C@H](C3)O)[H])C)[H])[H])(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C</smiles> is A sterol that is cholestanol in which the hydrogen at the 6alpha position has been replaced by a hydroxy group. It is also related to or classified as sterol . It is also related to or classified as diol . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 6alpha-hydroxy steroid.
The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)O.Cl</smiles> is a hydrochloride obtained by combining biliverdin with one molar equivalent of hydrogen chloride. It has a role as a human metabolite and a mouse metabolite. It contains a biliverdin.
The molecule <smiles>COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1C</smiles> is A  monomethoxyflavone that is sideroxylin in which the methyl group at position 6 has been replaced by a hydrogen. It has been isolated from Hydrastis canadensis and Dracaena cochinchinensis. It has the role of plant metabolite. Its functional parent is sideroxylin. It is also related to or classified as monomethoxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>C[NH+]1C2CC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)OC)OC)OC)OC</smiles> is an organic cation obtained by protonation of the amino function of argemonine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of an argemonine.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> is N-[(4R,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc2oc(cc(=O)c2c(O)c1C)-c1ccc(O)cc1</smiles> is A  monomethoxyflavone that is sideroxylin in which the methyl group at position 8 is replaced by a hydrogen. It has been found in Hydrastis canadensis and Eucalyptus species. It has the role of plant metabolite. Its functional parent is sideroxylin. It is also related to or classified as monomethoxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C\\C=C\\C=C\\C4=[N+](C5=C(C4(C)C)C=C(C=C5)NC(=O)CI)C)(C)C</smiles> is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion.
The molecule <smiles>CC(CO)(C=C)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 1-hydroxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of a S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione(1-).
The molecule <smiles>C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O</smiles> is 3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has the role of antiparkinson drug. It has the role of dopaminergic agent. It has the role of EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor. It is also related to or classified as hydrazines .  It is also related to or classified as catechols . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)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)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)CO)CO)O)O</smiles> is a branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.
The molecule <smiles>O=C1C2=C(C=3C=CC(=C4C3[C@@]1(OC[C@H]4OC)O)C)CCCC2(C)C</smiles> is Aspergiloid H. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is a fatty acyl-CoA(4) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA.
The molecule <smiles>C(C(C(=O)O)O)C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid comprising glutaric acid having oxo- and hydroxy substituents at the 2- and 4-positions respectively. It derives from a glutaric acid. It is a conjugate acid of a 4-hydroxy-2-oxoglutarate(1-).
The molecule <smiles>COc1c(C)c(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1C</smiles> is A  monomethoxyflavone that is flavone substituted by a methoxy group at position 7, hydroxy groups at positions 5 and 4' and methyl groups at positions 6 and 8. It has been isolated from Hydrastis canadensis and Eucalyptus species. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as monomethoxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>[NH4+]</smiles> is an onium cation obtained by protonation of ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a cofactor. It is a nitrogen hydride, an onium cation and a monovalent inorganic cation. It is a conjugate acid of an ammonia.
The molecule <smiles>[H][C@@]12[C@H](O)C(C)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)C(C)C)[C@H](OC(=O)c4ccccc4)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O</smiles> is Euphodendriane A, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfoglucono-1,5-lactone, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfoglucono-1,5-lactone.
The molecule <smiles>CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC</smiles> is the mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It has the role of calcium channel blocker. It is also related to or classified as dichlorobenzene . It is also related to or classified as ethyl ester . It is also related to or classified as methyl ester . It is also related to or classified as dihydropyridine .
The molecule <smiles>[H][Se][H]</smiles> is selane. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of selanide. It is also related to or classified as selenium hydride, mononuclear parent hydride.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
The molecule <smiles>[H][C@@]12\C=C(COC(C)=O)\[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c3cccnc3)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O</smiles> is Euphodendrophane F, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and arachidoyl (icosanoyl) respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and an icosanoic acid.
The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O</smiles> is a D-altrofuranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-L-altrofuranose.
The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is (4S,7S,8R)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].O.O.[Ca+2]</smiles> is the dihydrate form of the calcium salt of fenoprofen. A non-steroidal anti-inflammatory drug, it is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic and a non-narcotic analgesic. It contains a fenoprofen calcium (anhydrous).
The molecule <smiles>COC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is the arenesulfonate oxoanion that is 8-methoxypyrene-1,3,6-trisulfonic acid deprotonated at each of the three sulfonic acid substituents. It is a conjugate base of an 8-methoxypyrene-1,3,6-trisulfonic acid.
The molecule <smiles>C([C@H](COP(=O)([O-])OCC(CO)O)O)O</smiles> is a glycerophosphoglycerol(1-) obtained by deprotonation of the phosphate OH group of sn-glycero-3-phosphoglycerol; major species at pH 7.3. It is a conjugate base of a sn-glycero-3-phosphoglycerol.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> is Euphodendrophane E, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C1=CC(=CC=C1CC2=CC=C(C=C2)N)N</smiles> is an aromatic amine that is diphenylmethane substituted at the 4-position of each benzene ring by an amino group. It has a role as a carcinogenic agent and an allergen. It derives from a hydride of a diphenylmethane.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O</smiles> is an aminoglycoside sulfate salt that is the sulfate salt of neamine; a component of neomycin sulfate. It contains a neamine.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(C)=O)C(=C)[C@@H]2OC(C)=O</smiles> is Euphodendrophane D, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CC1=C[C@@H]([C@H]([C@]2([C@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)O)O</smiles> is a quassinoid isolated from Quassia indica and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a lactone, a triol, a secondary alcohol, an organic heteropentacyclic compound, a quassinoid and a cyclic ketone.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> is N-[(4R,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. 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)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3</smiles> is 2-(dimethylamino)-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCCO</smiles> is A primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has the role of metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as alkyl alcohol.
The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C(=C)C/C=C/C(C)(C)O</smiles> is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid and a tertiary alcohol.
The molecule <smiles>Cc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O</smiles> is the arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4. It is also related to or classified as arenesulfonic acid, C-nitro compound.
The molecule <smiles>CCCCC[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O</smiles> is A long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid arising from deprotonation of the carboxylic acid function. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>[Fe+3]</smiles> is iron(3+). It has the role of cofactor. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite.  It is also related to or classified as monoatomic trication . It is also related to or classified as iron cation.
The molecule <smiles>C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)O.[Na+].[Fe]</smiles> is an iron chelate resulting from the deprotonation of all four carboxy groups of ethylenediaminetetraacetic acid and the addition of an iron(3+) and a sodium ion. It is used for the treatment of iron deficiency anaemia. It is an iron chelate and an organic sodium salt. It contains an iron(3+).
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A 3-oxo Delta(5)-steroid that is cholesterol in which the alcoholic hydroxy group has been oxidised to the corresponding ketone. It has the role of metabolite. It is also related to or classified as 3-oxo-Delta(5)-steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>CN(C1=CC=C(C=C1)O)C2=NC(=CS2)C3=CC=CS3</smiles> is 4-[methyl-(4-thiophen-2-yl-2-thiazolyl)amino]phenol. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C[C@H]1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O</smiles> is trianion of 5-methyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5-methyl-5,6,7,8-tetrahydromethanopterin.
The molecule <smiles>OC[C@H]1O[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](O)[C@H]1O</smiles> is A UDP-D-galactose in which the anomeric centre of the galactose moiety has alpha-configuration. It has the role of mouse metabolite. It is a conjugate acid of UDP-alpha-D-galactose(2-). It is also related to or classified as UDP-D-galactose .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(CCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-oxo-(7Z)-octadec-7-enoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C(CC=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-allysine; major species at pH 7.3. It is a tautomer of a L-allysine.
The molecule <smiles>O=C1N(O)[C@](ON=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NCC23C=CC(O2)C4C3C(=O)N(C4=O)C5=CC=CC=C5</smiles> is N-[(1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl)methyl]-4-methylbenzenesulfonamide. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=C1C=Nc2ccccc12</smiles> is an indole that consists of 3H-indole bearing a methylene substituent at position 3. It has the role of metabolite. It is also related to or classified as indoles.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a N-octadecenolsphingosine-1-phosphocholine in which the acyl group specified is 9Z-octadecenoyl. It has a role as a mouse metabolite. It derives from an oleic acid.
The molecule <smiles>[H][C@]1(O[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)[C@H](O)CO</smiles> is A UDP-D-galactofuranose in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate acid of UDP-alpha-D-galactofuranose(2-). It is also related to or classified as UDP-D-galactofuranose .
The molecule <smiles>NCCC[N+]1=CCCC1</smiles> is an organic cation that is 1-pyrroline bearing an N-(3-aminopropyl) substituent. It is also related to or classified as organic cation.
The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[NH+](C2)CCC4=C3NC5=C4C=C(C=C5)OC</smiles> is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogaine. It derives from a noribogaine(1+). It is a conjugate acid of an ibogaine.
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@H](O)[C@H]2O)CO)[C@@H](OC[C@@H]1O)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of alpha-L-arabinofuranose and alpha-L-arabinopyranose residues joined in sequence by a (1->2) glycosidic bond, and in which a beta-D-glucopyranose residue has been attached to the arabinopyranose residue by a (1->3) glycosidic bond. Its functional parent is beta-D-Glcp-(1->3)-alpha-L-Arap. It is also related to or classified as trisaccharide.