mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C\\CC(C2=CC(=O)OC2O)O)/CO)/C</smiles> is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a butenolide, a primary alcohol and a secondary alcohol.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is A cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid. It has the role of ferroptosis inhibitor. It has the role of antioxidant. It has the role of cofactor. It has the role of biological pigment. It has the role of provitamin A. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as carotenoid beta-end derivative . It is also related to or classified as cyclic carotene.
The molecule <smiles>Cc1ccc(N)cc1</smiles> is an aminotoluene in which the amino substituent is para to the methyl group. It is also related to or classified as aminotoluene.
The molecule <smiles>CC(C)(C(C(=O)O)N)S</smiles> is an alpha-amino acid having the structure of valine substituted at the beta position with a sulfanyl group. It is a non-proteinogenic alpha-amino acid and a thiol.
The molecule <smiles>[H]C(=[NH2+])N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is conjugate base of N-formimidoyl-L-glutamic acid having both carboxy groups in anionic form and the imine nitrogen protonated. It is also related to or classified as alpha-amino-acid anion, dicarboxylic acid anion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is 7alpha,24-dihydroxy-5beta-cholestan-3-one. It has the role of bile acid metabolite. It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 24-hydroxy steroid.
The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCCN)O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is all-cis-icosa-8,11,14-trienoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C(O)=C(OC)C2)C3=CC=C(OC)C=C3)(O)(=O)=O</smiles> is 6-Hydroxykaempferol 7,4'-dimethyl ether 3-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC[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@H](O8)OC[C@@H]9[C@H]([C@@H]([C@H](O9)OC[C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is an oligosaccharide (octadecasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two branched sequences of alpha-D-arabinofuranosyl-(1->3)-[alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC(O)=C(O)C=C4)COC(=O)C(C)C</smiles> is Quercetagetin 7-(6''-isobutyrylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)c1cccc(O)c1O</smiles> is A dihydroxybenzoic acid that is  benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 2,3-dihydroxybenzoate. It is also related to or classified as dihydroxybenzoic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (11R)-11-hydroxylauric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (11R)-11-hydroxylauric acid. It is a conjugate acid of an ascr#20(1-).
The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O</smiles> is A flavonoid oxoanion that is a dianionic form of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as 3-oxo monocarboxylic acid anion . It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C</smiles> is (-)-citrinin. It has the role of Penicillium metabolite. It is also related to or classified as citrinin.
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)CC3=CC=C(C=C3)OC</smiles> is (3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N1=C(C(=C(C(=C1C(=O)OCC=2C=CC=CC2)Cl)N)F)C3=CC=C(C(=C3F)OC)Cl</smiles> is A benzyl ester resulting from the formal condensation of the carboxy group of florpyrauxifen with the hydroxy group of benzyl alcohol. An auxin herbicide developed by Dow AgroSciences. It has the role of herbicide. It has the role of synthetic auxin. Its functional parent is florpyrauxifen.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as aromatic ether, aminopyridine, biaryl, monochlorobenzenes, benzyl ester.
The molecule <smiles>[Al]</smiles> is aluminium atom. It is also related to or classified as post-transition metal atom, boron group element atom.
The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@@H]1CC)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Salinosporamide H. 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]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)S(=O)(=O)O</smiles> is a carbohydrate sulfonate that is D-glucono-1,5-lactone in which the 6-hydroxy group is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate sulfonate and an aldono-1,5-lactone. It derives from a quinovose and a D-glucono-1,5-lactone. It is a conjugate acid of a 6-deoxy-6-sulfoglucono-1,5-lactone(1-).
The molecule <smiles>C(=O)(CCCCCCCCC/C=C\CCCCCCCC)O</smiles> is an icosenoic acid having a cis- double bond at position 11. It has the role of plant metabolite. It has the role of human metabolite. It is a conjugate acid of gondoate. It is also related to or classified as icosenoic acid.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)O)O</smiles> is a member of the class of catechins that is (+)-catechin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a metabolite of (+)-catechin, a major polyphenol found in several fruits and vegetables. It has a role as a plant metabolite. It is a catechin, a polyphenol and a monomethoxybenzene. It derives from a (+)-catechin.
The molecule <smiles>C1(=C(O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C=C3C(=[O+]1)C=C(O)C=C3[O-])C4=CC(=C(O)C(=C4)OC)O</smiles> is major microspecies at pH 7.3. Its functional parent is petunidin(1-). It is also related to or classified as oxonium betaine.
The molecule <smiles>N1=C(C(=C(C(=C1C(=O)O)Cl)N)F)C2=CC=C(C(=C2F)OC)Cl</smiles> is A pyridinemonocarboxylic acid that is picolinic acid which is substituted at positions 3, 4, 5, and 6 by chlorine, amino, fluorine, and 4-chloro-2-fluoro-3-methoxyphenyl groups, respectively. An auxin herbicide developed by Dow AgroSciences and sold as the corresponding benzyl ester, florpyrauxifen-benzyl. It has the role of herbicide. It has the role of synthetic auxin.      It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyridinemonocarboxylic acid, aromatic ether, aminopyridine, biaryl, monochlorobenzenes.
The molecule <smiles>CC([NH2+]C(C)C([O-])=O)C([O-])=O</smiles> is conjugate base of 2,2'-iminodipropanoic acid having both carboxy groups in anionic form and the nitrogen protonated. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC)O)O)O</smiles> is an anionic phospholipid that is the conjugate base of 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol, obtained by deprotonation of the phosphate group. It has a role as a bacterial metabolite and an allergen. It is a conjugate base of a 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylserine 34:1 that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is also related to or classified as phosphatidylserine 34:1(1-) .
The molecule <smiles>CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC2(C)CCCC3(C)C)C(C)(C)CCC1</smiles> is an epoxycarotenoid of beta-carotene. It has the role of plant metabolite. Its functional parent is beta-carotene. It is also related to or classified as epoxycarotenoid.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(CO)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)O)[C@@H](CO)O)O)O</smiles> is a disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranosyl (Kdo-CH2OH) residue attached at the 4-position. It has a role as an antigen.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]</smiles> is an organic cation obtained by protonation of the four amino groups of ribostamycin; major species at pH 7.3. It is a conjugate acid of ribostamycin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC([NH3+])CC([NH3+])C([O-])=O</smiles> is conjugate acid of 2,4-diaminopentanoic acid having both nitrogens protonated and an anionic carboxy group. It is a conjugate acid of 2,4-diaminopentanoic acid. It is also related to or classified as amino-acid cation.
The molecule <smiles>[O-][H]</smiles> is hydroxide. It has the role of mouse metabolite. It is also related to or classified as oxygen hydride.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid with the hydroxy group of 2-[benzyl(phenyl)amino]ethanol. It is a C-nitro compound, a carboxylic ester, a tertiary amino compound and a dihydropyridine.
The molecule <smiles>C(OC(CCCCCCCC/C=C\CCCCCC)=O)C(COC(CCCCCCCC/C=C\CCCCCC)=O)O</smiles> is 1,3-di-(10Z-heptadecenoyl)-glycerol. It is also related to or classified as di(10Z)-heptadecenoylglycerol . It is also related to or classified as 1,3-diglyceride . It is also related to or classified as diacylglycerol 34:2 .
The molecule <smiles>C[C@](O)(CC(O)=O)C(O)=O</smiles> is the L-enantiomer of citramalic acid. It has the role of plant metabolite. It is a conjugate acid of L-citramalate(2-). It is also related to or classified as citramalic acid .
The molecule <smiles>P1(O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC=4C(=NC=NC43)N)COP(=O)(O[C@H]5[C@@H](O[C@@H]([C@H]5O)CO1)N6C=NC=7C(NC(=NC76)N)=O)O)(=O)O</smiles> is A cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'- and 2',5'-linkages respectively. Its functional parent is Gp[2'-5']Ap[3']. It is a conjugate acid of 2'-3'-cGAMP(2-). It is also related to or classified as cyclic purine dinucleotide, guanyl ribonucleotide, adenyl ribonucleotide.
The molecule <smiles>C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C</smiles> is a dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. It has a role as a bacterial metabolite, a protein synthesis inhibitor, a neuroprotective agent and an anticoronaviral agent. It is a member of piperidones, a piperidine antibiotic, an antibiotic fungicide, a dicarboximide, a secondary alcohol and a cyclic ketone. It derives from a piperidine-2,6-dione.
The molecule <smiles>CCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It has the role of mouse metabolite. Its functional parent is linoleic acid. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>O=C1O[C@H]2C=CC(=O)O[C@H]2C=3C1=C(O)C=C(O)C3C</smiles> is 7, 9-dihydroxy-10-methyl-2H, 4aH, 6H, 10bH-pyrano[5,6-c][2]ben-zopyran-2, 6-dione. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as myristoyl (tetradecanoyl). It has a role as a human urinary metabolite and a human blood serum metabolite. It is a N-acylglycine and a fatty amide. It derives from a tetradecanoic acid. It is a conjugate acid of a N-myristoylglycinate.
The molecule <smiles>O=C(CCCCCCCCCCC)CCCC(O)=O</smiles> is 5-keto palmitic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of icosanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl</smiles> is A sulfone that is diphenylsulfone in which one of the phenyl groups is substituted by chlorine at position 4, while the other is substituted by a chlorine at positions 2, 4, and 5. It is also related to or classified as trichlorobenzene . It is also related to or classified as sulfone . It is also related to or classified as organochlorine acaricide, monochlorobenzenes.
The molecule <smiles>CCCCCC(O)C=CC(O)=O</smiles> is A medium-chain fatty acid that is non-2-enoic acid substituted at position 4 by a hydroxy group.    It is also related to or classified as medium-chain fatty acid . It is also related to or classified as hydroxy fatty acid, olefinic fatty acid, straight-chain fatty acid.
The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (5Z,8Z,11Z,13E)-15-HETE. It is a conjugate acid of a 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA(4-).
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cellobiose with beta configuration at the reducing-end glucose residue. It has the role of epitope. It is also related to or classified as cellobiose .
The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCC[NH3+])[O-]</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It is also related to or classified as 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3S,9R,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-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-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC(=O)NC(O)C(O)=O</smiles> is ureidoglycolic acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is glycolic acid. It is also related to or classified as ureidocarboxylic acid.
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of mevinic acid. The major species at pH 7.3. It is a conjugate base of a mevinic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@H](CCO)C(O)=O</smiles> is the D-enantiomer of homoserine. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as homoserine .
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OC</smiles> is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 3,4-dimethoxycinnamoyl group. It has a role as an anti-asthmatic drug, a nephroprotective agent, an anti-allergic agent, a calcium channel blocker, an antineoplastic agent, an aryl hydrocarbon receptor agonist and a hepatoprotective agent. It is a member of cinnamamides, a dimethoxybenzene, an amidobenzoic acid and a secondary carboxamide. It derives from an anthranilic acid.
The molecule <smiles>C([NH+](C)C)CCC[C@@H](C([O-])=O)[NH3+]</smiles> is major microspecies at pH 7.3. It is a conjugate acid of N(6),N(6)-dimethyl-L-lysine. It is also related to or classified as polar amino acid zwitterion .
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C</smiles> is 5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol. It has the role of bile acid metabolite. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 12alpha-hydroxy steroid, 24-hydroxy steroid.
The molecule <smiles>N[C@@H](CSCC=C)C(O)=O</smiles> is an S-hydrocarbyl-L-cysteine that is L-cysteine in which the  hydrogen attached to the sulphur is replaced by a prop-2-enyl group. It commonly occurs in garlic and has been found to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as S-hydrocarbyl-L-cysteine.
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)C</smiles> is (3R,9S,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(CO)OP(=O)([O-])[O-])O</smiles> is dianion of glycerol 2-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a glycerol 2-phosphate.
The molecule <smiles>CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1</smiles> is gamma-cyhalothrin. It has the role of pyrethroid ester insecticide. It is also related to or classified as cyhalothrin .