mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(C(COC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)=O</smiles> is A triglyceride having stearoyl (octadecanoyl) groups at positions 1 and 3 and a palmitoyl (hexadecanoyl) group at position 2. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. It is also related to or classified as triglyceride .
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O</smiles> is the open chain form of D-glucose. It is a D-glucose and an aldehydo-glucose. It is an enantiomer of an aldehydo-L-glucose.
The molecule <smiles>C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2</smiles> is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.
The molecule <smiles>NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonic acid. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](OC(C)=O)c3c(-c3c4[C@H](OC(C)=O)[C@H](C)OCc4c(O)c4c(OC)cc(OC)cc34)c2c1</smiles> is (3S,3'S,4S,4'S,5R)-10,10'-dihydroxy-7,7',9,9'-tetramethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,5'-bibenzo[g]isochromene-4,4'-diyl diacetate. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>CN(C)CC(CN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br)O</smiles> is a member of the class of carbazoles that is 1-(carbazol-9-yl)-3-(dimethylamino)propan-2-ol bearing two additional bromo substituents at positions 3 and 6 on the carbazole ring system. It is a member of carbazoles, an organobromine compound, a secondary alcohol and a tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide(2-) .
The molecule <smiles>[6Li]</smiles> is the stable isotope of lithium with relative atomic mass 6.015122, 7.5 atom percent natural abundance and nuclear spin 1. It is also related to or classified as lithium atom .
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)([O-])[O-]</smiles> is the dianion resulting from the removal of two protons from the phosphate group of 5-amino-6-(5-phospho-D-ribosylamino)uracil. It is a conjugate base of a 5-amino-6-(5-phospho-beta-D-ribosylamino)uracil.
The molecule <smiles>OCCO</smiles> is A 1,2-glycol compound produced via reaction of ethylene oxide with water. It has the role of metabolite. It has the role of toxin. It has the role of solvent. It has the role of mouse metabolite. It is also related to or classified as glycol . It is also related to or classified as ethanediol.
The molecule <smiles>N1=PN=PN=P1</smiles> is an inorganic heteromonocyclic compound that is 1,3,5-triazine in which the carbon atoms have been replaced by phosphorus atoms. It was one of a series of compounds which was being developed for use as a fire-resistant hydraulic fluid. It is also related to or classified as inorganic heteromonocyclic compound, phosphorus molecular entity, inorganic aromatic compound, nitrogen molecular entity.
The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC</smiles> is an aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another. It is a member of phenols, a tertiary amino compound, an aromatic ether and a bisbenzylisoquinoline alkaloid. It derives from a dauricine.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\CC)O</smiles> is A 14-HDoHE in which the stereocentre at position 14 has S-configuration. It is a conjugate acid of (14S)-HDoHE(1-). It is also related to or classified as 14-HDoHE .
The molecule <smiles>S(OC1=C(C=2CCC(OC2C(=C1C)C)(CCC(O)=O)C)C)(O)(=O)=O</smiles> is alpha-CEHC sulfate. Its functional parent is alpha-CEHC. It is also related to or classified as aryl sulfate.
The molecule <smiles>CN/C(=C\\[N+](=O)[O-])/NCCSCC1=CC=C(O1)C[N+](C)(C)[O-]</smiles> is a N-oxide derivative of ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of furans, a C-nitro compound and a N-oxide.
The molecule <smiles>O(C(=O)C1=C(O)C=CC=C1O)C</smiles> is Methyl 2,6-dihydroxybenzoate. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12</smiles> is 5-methyltetrahydropteroyltri-L-glutamic acid. It is a conjugate acid of 5-methyltetrahydropteroyltri-L-glutamate(4-). It is also related to or classified as tetrahydropteroyltri-L-glutamate.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)O</smiles> is A 14-HDoHE(1-) that is the conjugate base of (14S)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 14-HDoHE(1-) .
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)O</smiles> is a methyl-branched fatty acid consisting of tridecanoic acid having methyl substituents at positions 4, 8 and 12. It is a long-chain fatty acid and a methyl-branched fatty acid.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from the removal of all six protons from the phosphate groups of adenosine 5'-pentaphosphate; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)OCC(CO)O)O</smiles> is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a prostaglandins D, an alicyclic ketone, a 1-monoglyceride and a secondary allylic alcohol. It derives from a prostaglandin D2.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-glucosyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->6), (1->4) and (1->6). It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[O-]C(=O)C1=CNC(=O)CC1</smiles> is the conjugate base of 1,4,5,6-tetrahydro-6-oxonicotinic acid; major species at pH 7.3. It is also related to or classified as 4-oxo monocarboxylic acid anion.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CC)O</smiles> is A 14-HDoHE in which the stereocentre at position 14 has R-configuration. It is a conjugate acid of (14R)-HDoHE(1-). It is also related to or classified as 14-HDoHE .
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)O)N</smiles> is a dipeptide consisting of two L-alanine units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-alanine.
The molecule <smiles>CC(Cl)(Cl)Cl</smiles> is a member of the class of chloroethanes carrying three chloro substituents at position 1. It has a role as a polar solvent.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#16, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#16.
The molecule <smiles>Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> is A 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position. It is a conjugate acid of 5-hydroxymethyldeoxycytidylate(2-). It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate, 2'-deoxycytidine phosphate.
The molecule <smiles>C[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is an L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of L-alanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-alanine derivative.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/C(C/C=C\C/C=C\CC)O</smiles> is A polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-HDoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxydocosahexaenoate, hydroxy fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O</smiles> is d-ribose with the hydroxy group substituted for a methylthio group at position C-5. It has the role of metabolite. Its functional parent is D-ribose. It is also related to or classified as thioribose.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is conjugate base of isopenicillin N. It is also related to or classified as penicillinate anion .
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C</smiles> is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as an apoptosis inducer, an antineoplastic agent, a plant metabolite and an angiogenesis modulating agent. It is a ginsenoside, a tetracyclic triterpenoid and a glycoside. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.
The molecule <smiles>O=C1N2C(CCC2)C(=O)NC1C(O)C</smiles> is 3-(1-Hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-23-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a cyclic terpene ketone and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>OC(=O)CCCCCCC/C=C/C=C(/[N+]([O-])=O)\CCCCCC</smiles> is 12-NO2-CLA. It is also related to or classified as octadecadienoic acid, nitro fatty acid.
The molecule <smiles>CC(C)CC1=CC=C(C=C1)C(C)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a xenobiotic, an environmental contaminant, a radical scavenger and a drug allergen. It derives from a propionic acid. It is a conjugate acid of an ibuprofen(1-).
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CC)O</smiles> is A 14-HDoHE(1-) that is the conjugate base of (14R)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 14-HDoHE(1-) .
The molecule <smiles>C([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O</smiles> is an alditol 5-phosphate and a xylitol phosphate. It derives from a xylitol. It is a conjugate acid of a xylitol 5-phosphate(2-).
The molecule <smiles>C=C[C@H]1CN2CC[C@H]1CC2C(C3=CC=NC4=CC=CC=C34)O</smiles> is cinchonan or (8S)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy. It derives from a hydride of an (8xi)-cinchonan.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O</smiles> is conjugate base of (2S)-2-hydroxyphytanic acid. Its functional parent is hexadecanoic acid. Its functional parent is hexadecanoate. It is also related to or classified as isoprenoid . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid anion .
The molecule <smiles>CCOC(C[NH+]1CC[NH+](CC1)CC(C)C(=O)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the two tertiary amino groups of eprazinone. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an eprazinone.
The molecule <smiles>C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(\[H])(=C(\[H])/C(=O)O)/C(=O)O</smiles> is pERHEXILINE MALEATE is a small molecule drug with a maximum clinical trial phase of IV that was first approved in 1974. It was withdrawn in at least one region. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside pentaphosphate that is adenosine in which a hexahydrogen pentaphosphate is attached at the 5' position. It is a conjugate acid of adenosine 5'-pentaphosphate(6-). It is also related to or classified as adenosine 5'-phosphate, nucleoside pentaphosphate.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(/C=C\CCCCC)O)O</smiles> is A HETE that is arachidonic acid carrying a hydroxy substituent at position 13. It has the role of rat metabolite. Its functional parent is arachidonic acid. It is a conjugate acid of 13-HETE(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as HETE.
The molecule <smiles>C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-]</smiles> is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of sedoheptulose 1,7-bisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 1,7-bisphosphate.
The molecule <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C</smiles> is FADH2. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of FADH2(2-). It is also related to or classified as flavin adenine dinucleotide.
The molecule <smiles>C(=O)(NC(=O)O)NC(=O)O</smiles> is a member of the class of condensed ureas that is urea in which each of the amino groups has had one of the attached hydrogens replace by a carboxy group. It derives from a urea-1-carboxylic acid and a carbamic acid. It is a conjugate acid of a 1,3-dicarboxyurea(2-).
The molecule <smiles>CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2SCCOC4=CC=CC=C4</smiles> is MEPB. It has the role of hormone receptor modulator. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC1=CC=C(C=C1)[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)O</smiles> is a hydroxyisoflavanone bearing three hydroxy substituents at positions 2, 5 and 7 in addition to a methoxy substituent at position 4'. It has a role as a plant metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a lactol.
The molecule <smiles>CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O</smiles> is an optically active 5-oxo-1,2-campholide having (-)-(1R,5R)-configuration. Its functional parent is (-)-1,2-campholide. It is also related to or classified as 5-oxo-1,2-campholide .
The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)C(O)[C@H]5O)COC(=O)C</smiles> is Isorhamnetin 3-(6'''-acetylglucosyl)(1->6)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(/C=C\CCCCC)O)[O-]</smiles> is A HETE anion that is the conjugate base of 13-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate. It is also related to or classified as HETE anion.
The molecule <smiles>C1CCNC1</smiles> is a cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family. It is a saturated organic heteromonocyclic parent, a member of pyrrolidines and an azacycloalkane. It is a conjugate base of a pyrrolidinium ion.
The molecule <smiles>C(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion resulting from the removal of a proton from each of the carboxy groups of tricarballylic acid. It is a conjugate base of a tricarballylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an optically active 1,2-diacylglycerol 3-diphosphate compound having a 1-hexadecanoyl substituent at the O-1 position and a (Z)-octadec-9-enoyl substituent at the O-2 position. Its functional parent is glycerol. It is also related to or classified as 1,2-diacylglycerol 3-diphosphate .
The molecule <smiles>O=C(\C=C\CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is [10]-Shogaol.  It is also related to or classified as phenols . It is also related to or classified as enone . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucose consisting of an alpha-L-arabinopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is alpha-L-arabinopyranose. It is also related to or classified as glycosylglucose.
The molecule <smiles>O=C(CCC/C=C\C(/C=C\C/C=C\C/C=C\CCCCC)O)O</smiles> is A HETE that is arachidonic acid carrying a hydroxy substituent at position 7. It has the role of rat metabolite. Its functional parent is arachidonic acid. It is a conjugate acid of 7-HETE(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as HETE.
The molecule <smiles>OC1(C2C(CC1)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)C=CC4=CC(O)=C(O)C=C4)C(O)=O)C</smiles> is 1-[6-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>CC/C=C\\C[C@@H]1[C@@H](CCC1=O)CCCCCC(=O)[O-]</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid.
The molecule <smiles>C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)O</smiles> is a ribonic acid phosphate. It derives from a D-ribonic acid. It is a conjugate acid of a 2-carboxylato-D-arabinitol 1-phosphate(3-).
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule <smiles>O=C(CCC/C=C\C(/C=C\C/C=C\C/C=C\CCCCC)O)[O-]</smiles> is A HETE anion that is the conjugate base of 7-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate. It is also related to or classified as HETE anion.
The molecule <smiles>C1=CC(=O)C(=O)C=C1/C=C/C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of 1,2-benzoquinones. It derives from an acrylic acid.
The molecule <smiles>C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br.[Cl-]</smiles> is the hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as a histamine antagonist, an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a hydrochloride and an organobromine compound.
The molecule <smiles>OC(=O)[C@H]1CCC(=O)N1</smiles> is the D-enantiomer of 5-oxoproline. It has the role of metabolite. It is a conjugate acid of 5-oxo-D-prolinate. It is also related to or classified as 5-oxoproline . It is also related to or classified as D-proline derivative.
The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is the 6-trans-isomer of leukotriene B4. It is a leukotriene, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 6-trans-leukotriene B4(1-).
The molecule <smiles>C(=C\C(/C=C\CCCCC)O)\CCCCCCCC(=O)O</smiles> is A HODE that is linoleic acid carrying a single hydroxy substituent at position 11. Its functional parent is linoleic acid. It is a conjugate acid of (9Z,12Z)-11-hydroxyoctadecadienoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as HODE.
The molecule <smiles>O=C1N2CCC=C2C(=O)N[C@H]1CC3=C(NC=4C3=CC=CC4)C(C)(C)C=C</smiles> is Pyrrolo[1,2-a]pyrazine-1,4-dione, 3-[[2-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl]methyl]-2,3,6,7-tetrahydro-, (S)-. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.