mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[O-]C(=O)\C=C/C([O-])=O.Clc1ccc2N(C3CCN(CCCN4C(=O)[NH2+]c5ccccc45)CC3)C(=O)[NH2+]c2c1</smiles> is the maleic acid salt of domperidone. A dopamine antagonist, domperidone is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The maleate salt is used in tablet preparations, while the free base is used in oral suspensions. It has the role of dopaminergic antagonist. It has the role of antiemetic. It is also related to or classified as maleate salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2CCC2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(cyclobutylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>C(/C=C\N)(=O)[O-]</smiles> is the conjugate base of (Z)-3-aminoacrylic acid - major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1CSC(=N1)N</smiles> is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole substituted by an amino group at position 2. It is a member of 1,3-thiazoles and a primary amino compound.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)CC(=O)/C=C/C4=CC=C(C(=C4)OC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A feruloylacetyl-CoA(4-) in which the C=C double bond of the feruloyl group has trans configuration. It is also related to or classified as feruloylacetyl-CoA(4-) .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (5S,6R,9S)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-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>CC1=C2C(=CC(=C1C(=O)C)O)CC(CC2=O)O</smiles> is a member of the class tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by an acetyl, two hydroxy and methyl groups at positions 7, 3, 6 and 8 respectively. It isolated from Micromonospora and acts as an inhibitor of lipid peroxidation. It has a role as a metabolite and an antioxidant. It is a cyclic ketone, a member of phenols, a secondary alcohol, a methyl ketone, a member of tetralins and an aromatic ketone.
The molecule <smiles>[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C([O-])=O</smiles> is A cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>CCCCN1CCCC1CNC(=O)C2=C(C3=CC=CC=C3C(=C2)C#N)OC</smiles> is a naphthalenecarboxamide resulting from the formal condensation of the carboxylic acid group of 4-cyano-1-methoxynaphthalene-2-carboxylic acid with the primary amino group of 1-(1-butylpyrrolidin-2-yl]methanamine. It is a highly potent, competitive, preferential dopamine D3 receptor antagonist, centrally active upon systemic administration. It has a role as a dopaminergic antagonist. It is a tertiary amino compound, a nitrile, a naphthalenecarboxamide, a member of pyrrolidines and an aromatic ether.
The molecule <smiles>P(=O)(O)(OC[C@@H]([C@@H]([C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O)O)O</smiles> is A disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a 5-phosphate beta-WTA (Staphylococcus aureus Wall Teichoic Acid) analogue. It is also related to or classified as amino disaccharide, disaccharide phosphate.
The molecule <smiles>CCC1=CC2=C(S1)N=CN=C2SCC(=O)C(=C3N(C4=CC=CC=C4N3C)C)C#N</smiles> is 2-(1,3-dimethyl-2-benzimidazolylidene)-4-[(6-ethyl-4-thieno[2,3-d]pyrimidinyl)thio]-3-oxobutanenitrile. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-diphosphate having adenine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a dADP(3-).
The molecule <smiles>CCCSS(=O)CCC</smiles> is a sulfinic acid derivative obtained by formal condensation of propanethiosulfinic acid with propanethiol. It has a role as a plant metabolite, a rat metabolite, an antioxidant and an antibacterial agent. It is a sulfoxide and a sulfinic acid derivative.
The molecule <smiles>OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> is the furanose form of 2-deoxy-D-ribose 5-phosphate. Its functional parent is D-ribose. It is a conjugate acid of 2-deoxy-D-ribofuranose 5-phosphate(2-). It is also related to or classified as 2-deoxy-D-ribose 5-phosphate .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-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>CC(=O)OP(O)(=O)OP(O)(O)=O</smiles> is the ester or anhydride formed by condensation between diphosphoric and acetic acids. It is also related to or classified as acyl diphosphate.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]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]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CC3)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl</smiles> is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has a role as an antibacterial agent, a fungicide, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antimalarial, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a xenobiotic, a persistent organic pollutant and a drug allergen. It is a member of phenols, an aromatic ether, a dichlorobenzene and a member of monochlorobenzenes.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C(=O)O)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of 3-carboxy-3-hydroxypropanoic acid. It is an omega-carboxyacyl-CoA and a 3-hydroxyacyl-CoA. It derives from a malic acid. It is a conjugate acid of a 3-carboxy-3-hydroxypropanoyl-CoA(5-).
The molecule <smiles>O=[N+]([O-])/C(=C(/C=C/C=C/C=C(/[C@@H](O)C(C(=O)NC/C=C/C=C/[C@H](O)[C@@H](C[C@H](OC)[C@@]1(O)[C@]2(N(C)C([C@@H]1C)=O)C(=O)OC2)C)(C)C)\C)\C)/C</smiles> is Lajollamycin B. 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]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CC=C5</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N1(C=2C=CC(=CC2)C#N)N=C(/C(=C/C3=CC=C(C=C3)C(=O)O)/C1=O)C=4C=CC=CC4</smiles> is 4-[(Z)-[1-(4-Cyanophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid. It has the role of anticoronaviral agent. It is also related to or classified as benzoic acids.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\\2CC(C(C(CC(=O)CC(C(CCC(CC(CC(CC(=O)OC(C(C(C(/C=C/C=C/CC/C=C/C=C/C=C/C=C2)C)O)C)C)O)O)O)O)O)O)C(=O)O)O)O)N)O</smiles> is a polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. The keto-form of nystatin A1. It is a member of nystatins and a carboxylic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=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</smiles> is an octadecadienoyl-CoA(4-) resulting from the deprotonation of phosphate and diphosphate functions of linoleoyl-CoA. It is a conjugate base of a linoleoyl-CoA.
The molecule <smiles>C(/C=C\N)(=O)O</smiles> is A monocarboxylic acid comprising acrylic acid carrying a 3-amino substituent and having (Z)-stereochemistry. Its functional parent is acrylic acid. It is a conjugate acid of (Z)-3-aminoacrylate. It is also related to or classified as alpha,beta-unsaturated 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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[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)CO)O)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked respectively in (2->3), (1->4), (1->2) and (2->6), (1->4), (1->2) sequences. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CN(CC(=O)OC)C1CC(=O)N(C1=O)C2=CC=C(C=C2)Cl</smiles> is 2-[[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-methylamino]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2R,3S)-glycosmisic acid.
The molecule <smiles>C1(NC(C=C(N1)C(NCCC(=O)O)=O)=O)=O</smiles> is A beta-alanine derivative obtained by formal condensation of the carboxy group of orotic acid with the amino group of beta-alanine. One of a series of mucosal-associated invariant T (MAIT) cell agonists. It has the role of MAIT cell agonist. Its functional parent is orotic acid. It is also related to or classified as beta-alanine derivative.
The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H]1O</smiles> is A ribofuranose having D-configuration. It is also related to or classified as D-ribose . It is also related to or classified as ribofuranose .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> is a secondary carboxamide obtained by formal condensation of the carboxy group of acetic acid with the amino group of dopamine. A dopamine metabolite. It has a role as a human urinary metabolite and a marine metabolite. It is a secondary carboxamide, a member of acetamides and a member of catechols. It derives from a dopamine.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C(=C1)C#N)NC(=O)COC2=C(C=C(C3=C2N=CC=C3)Br)Br</smiles> is N-(2-cyanophenyl)-2-[(5,7-dibromo-8-quinolinyl)oxy]acetamide. It is also related to or classified as organohalogen compound . It is also related to or classified as quinolines.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\CCCCC(=O)O</smiles> is an octadecadienoic acid in which the two double bonds have Z-geochemistry and are located at positions 6 and 9. It is a conjugate acid of a (6Z,9Z)-octadecadienoate.
The molecule <smiles>CC(C)=CCc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1O</smiles> is A trihydroxyflavone that is  galangin substituted by a prenyl group at position 6. Its functional parent is galangin.  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>O.O.O.[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1</smiles> is the trihydrate form of  docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer. It has the role of antineoplastic agent. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as hydrate.
The molecule <smiles>C1=C(O[C@@H]([C@@H]([C@H]1O)O)O)C(=O)[O-]</smiles> is a hexuronate that results from the removal of a proton from the carboxy group of 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid. It is a hexuronate and a monocarboxylic acid anion. It is a conjugate base of a 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1D-myo-inositol 1,4-bisphosphate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,4-bisphosphate.
The molecule <smiles>COC(=O)C(O)C(C(C)C)C([O-])=O</smiles> is the conjugate base of a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is succinic acid. It is also related to or classified as carboxylic ester . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar having ADP as the nucleotide fragment and D-ribofuranos-5-yl as the sugar component. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is ADP. It is a conjugate acid of ADP-D-ribose(2-). It is also related to or classified as ADP-sugar.
The molecule <smiles>CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is pantetheine 4'-phosphate with D (R) configuration at the 2' position. It has the role of prosthetic group. It is a conjugate acid of D-pantetheine 4'-phosphate(2-). It is also related to or classified as pantetheine 4'-phosphate .
The molecule <smiles>OC(CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO)=O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has the role of plant metabolite. Its functional parent is nonanedioic acid. It is a conjugate acid of 2-azelaoyl-sn-glycero-3-phosphocholine(1-). It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)N</smiles> is a ribonucleoside triphosphate oxoanion that is the trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. It is a conjugate acid of an ATP(4-).
The molecule <smiles>CCCCCCOC1=NSN=C1C2=CCCN(C2)C</smiles> is a member of thiadiazoles and a tetrahydropyridine. It has a role as a muscarinic agonist and a serotonergic agonist.
The molecule <smiles>CC(=O)c1ccc(O)c(O)c1</smiles> is A dihydroxyacetophenone that is acetophenone carrying hydroxy groups at positions 3' and 4'.  It is also related to or classified as catechols . It is also related to or classified as dihydroxyacetophenone.
The molecule <smiles>CCC[C@H](O)CC(=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 A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexanoyl-CoA. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is coenzyme A. Its functional parent is (S)-3-hydroxyhexanoic acid. It is a conjugate acid of (S)-3-hydroxyhexanoyl-CoA(4-). It is also related to or classified as hydroxy fatty acyl-CoA.
The molecule <smiles>[O-]C(CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO)=O</smiles> is the conjugate base of 2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1</smiles> is gemfibrozil. It has the role of antilipemic drug. Its functional parent is valeric acid. It is also related to or classified as aromatic ether.
The molecule <smiles>COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC</smiles> is A ubiquinol in which the polyprenyl substituent is hexaprenyl. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as ubiquinol . It is also related to or classified as polyprenylhydroquinone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O</smiles> is a branched trisaccharide in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->4)-alpha-D-Galp and an alpha-D-Glcp-(1->3)-alpha-D-Galp.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose resicues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosamine.
The molecule <smiles>C1[C@@]2([H])[C@@](CO[C@@H]2C=3C=CC4=C(C3)OCO4)([H])[C@H](O1)C5=CC6=C(C=C5O)OCO6</smiles> is A furofuran that is cis-tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 6-hydroxy-1,3-benzodioxol-5-yl group at position 1S and a 1,3-benzodioxol-5-yl group at position 4S. It is metabolite found in sesame seeds. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as organic hydroxy compound, benzodioxoles, furofuran.
The molecule <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is A ubiquinone compound having a (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl substituent at position 2. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as ubiquinones .
The molecule <smiles>[NH4+].[NH4+].OP(=O)(O)[O-].OS(=O)(=O)[O-]</smiles> is an inorganic sulfate salt obtained by reaction of sulfuric acid with one equivalent of ammonium phosphate. It has a role as a fertilizer. It is an inorganic phosphate, an ammonium salt and an inorganic sulfate salt.
The molecule <smiles>OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O</smiles> is A 7-hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has the role of geroprotector. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of plant metabolite. It has the role of phytoestrogen. It has the role of human urinary metabolite. It is a conjugate acid of genistein(1-). It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>CCCCCCCC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N</smiles> is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which an L-cysteinylglycinyl group is attached at position 6R via a sulfide linkage. It has a role as a mouse metabolite, a rat metabolite and a xenobiotic metabolite. It is a leukotriene, an organic sulfide and a dipeptide.
The molecule <smiles>C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O</smiles> is A glycosyloxyisoflavone that is genistein substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has the role of plant metabolite. Its functional parent is genistein. It is also related to or classified as gentiobioside . It is also related to or classified as hydroxyisoflavone, disaccharide derivative, glycosyloxyisoflavone.
The molecule <smiles>CCCC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a member of oxopentanoates. It derives from a valerate. It is a conjugate base of a 2-oxopentanoic acid.