mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide, carbohydrates and carbohydrate derivatives.
The molecule <smiles>COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC</smiles> is A trimethoxyflavone that is the 3,6,7-trimethyl ether derivative of quercetagetin. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is quercetagetin. It is also related to or classified as trihydroxyflavone, trimethoxyflavone.
The molecule <smiles>C[C@@H](C(=O)C1=CC=CC=C1)N</smiles> is the S stereoisomer of 2-aminopropiophenone. It has a role as a central nervous system stimulant and a psychotropic drug. It is a 2-aminopropiophenone and a monoamine alkaloid.
The molecule <smiles>CC1(C)C2CCC1(C)CC2</smiles> is bornane. It is also related to or classified as monoterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OS(=O)(=O)O)C</smiles> is a sulfooxy steroid. It derives from a cholic acid. It is a conjugate acid of a glycochenodeoxycholate 7-sulfate(2-) and a glycochenodeoxycholic acid sulfate anion.
The molecule <smiles>CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(O)=O)C(O)=O</smiles> is nedocromil. It has the role of non-steroidal anti-inflammatory drug. It has the role of anti-asthmatic drug. It has the role of anti-allergic agent. It is a conjugate acid of nedocromil(2-). It is also related to or classified as organic heterotricyclic compound, dicarboxylic acid.
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)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O)C)O)C)O)OC)O)NC(=O)CC(C)(C)O</smiles> is a linear amino tetrasaccharide comprising beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages.
The molecule <smiles>CCOC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an aromatic ether comprised of phenetole substituted at C-2 and C-4 by nitro groups. It is an aromatic ether and a C-nitro compound.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A 3',5'-cyclic purine nucleotide having having adenine as the nucleobase. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of 3',5'-cyclic AMP(1-). It is also related to or classified as 3',5'-cyclic purine nucleotide, adenyl ribonucleotide.
The molecule <smiles>CC1(NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC=C6)C=CC=C3N1)C</smiles> is a member of the class of perimidines that is 2,2-dimethyl-2,3-dihydro-1H-perimidine carring a [4-(phenyldiazenyl)naphthalen-1-yl]diazenyl substituent at position 6. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections. It has a role as a histological dye. It is a member of azobenzenes, a bis(azo) compound and a member of perimidines.
The molecule <smiles>N1(CC(NC1=O)=O)N=CC=CC=2OC(=CC2)[N+]([O-])=O</smiles> is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [3-(5-nitro-2-furyl)prop-2-en-1-ylidene]amino group (the configuration of the C=C and C=N bonds in the grouping that links the two heterocycles is not specified). A nitrofuran antibiotic with properties similar to nitrofurantoin, furagin is used in the treatment of urinary tract infections. It has the role of antiinfective agent. It has the role of antibacterial drug. Its functional parent is semicarbazide. It is also related to or classified as imidazolidine-2,4-dione, nitrofuran antibiotic, organonitrogen heterocyclic antibiotic, organooxygen heterocyclic antibiotic.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])C)C)(C)CO)O</smiles> is a monocarboxylic acid anion that is the conjugate base of hederagenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hederagenin.
The molecule <smiles>C=1C2=C(C=C(C1)C(OC3=CC(=CN=C3)Cl)=O)C=CN2C(=O)C</smiles> is (5-Chloropyridin-3-yl) 1-acetylindole-5-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>O=C1CSC(=O)N1</smiles> is A thiazolidenedione carrying oxo substituents at positions 2 and 4. It is also related to or classified as thiazolidenedione .
The molecule <smiles>Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1</smiles> is A 3',5'-cyclic pyrimidine nucleotide having cytosine as the nucleobase. It has the role of human metabolite. It is a conjugate acid of 3',5'-cyclic CMP(1-). It is also related to or classified as 3',5'-cyclic pyrimidine nucleotide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid. It is a very long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C1[C@@H]([C@H](OC1O)CO)O</smiles> is a deoxypentose that is D-ribofuranose in which the hydroxy group at position C-2 is replaced by hydrogen. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',4,4',6'-tetrahydroxychalcone via a glycosidic linkage. It derives from a 2',4,4',6'-tetrahydroxychalcone. It is a conjugate acid of a 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside(1-).
The molecule <smiles>C1N=CC(=N1)CC(=O)O</smiles> is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2H-imidazol-4-yl group. It has a role as a metabolite. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid. It is a tautomer of an imidazol-5-ylacetic acid and an imidazol-4-ylacetic acid.
The molecule <smiles>COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> is A organic heterooctacyclic compound that is a potent inhibitor of protein kinase C and is isolated from Nocardiopsis sp K-252a. It has the role of antimicrobial agent. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It has the role of bacterial metabolite. It has the role of tropomyosin-related kinase B receptor antagonist. It is also related to or classified as methyl ester . It is also related to or classified as bridged compound, organic heterooctacyclic compound, gamma-lactam.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A 3',5'-cyclic purine nucleotide in which the purine nucleobase is specified as guanidine. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of 3',5'-cyclic GMP(1-). It is also related to or classified as 3',5'-cyclic purine nucleotide, guanyl ribonucleotide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of an alpha-D-glucose residue having an N-acetyl-alpha-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylglucose derivative.
The molecule <smiles>C1(C=2C=CC(=CC2N(C=C1C(=O)O)CC)C3=CC=NC=C3)=O</smiles> is A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by an ethyl group at position 1 and by a pyridin-4-yl group at position 7. An antibacterial drug, active against Neisseria gonorrhoeae, it has been used for treating urinary tract infections and certain sexually transmitted diseases. It has the role of antiinfective agent. It has the role of antibacterial drug. It is also related to or classified as pyridines, quinolinemonocarboxylic acid, quinolone antibiotic.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O</smiles> is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a 19-oxo steroid, a member of cardenolides and a steroid aldehyde. It derives from a 5beta-cardanolide.
The molecule <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)CO)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(OC)C=C5)C)C=C4)CC3)C)C</smiles> is Blazeispirol I. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1(C=2C=CC(=C(C2N(C=C1C(=O)O)C3CC3)OC(F)F)C4=CC5=C(C=C4)[C@H](NC5)C)=O</smiles> is A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by a cyclopropyl group at position 1, an oxo group at position 4, a (1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl group at position 7, and a difluoromethoxy group at position 8. It has the role of non-steroidal anti-inflammatory drug. It has the role of antibacterial drug.    It is also related to or classified as organofluorine compound . It is also related to or classified as isoindoles, quinolinemonocarboxylic acid, aromatic ether, cyclopropanes, quinolone antibiotic.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide that comprises of a linear sequence of alpha-N-acetylneuraminyl, beta-D-galactosyl and D-glucose residues linked (2->3) and (1->4). It is found in human milk. It has the role of human metabolite. It is a conjugate acid of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose(1-). It is also related to or classified as acetamides, monocarboxylic acid, amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\\C(=C\\C(=O)[O-])\\C)/C</smiles> is a retinoate that is the conjugate base of 11-cis-retinoic acid, obtaained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-cis-retinoic acid.
The molecule <smiles>CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C</smiles> is an acetate ester resulting from the formal condensation of the primary hydroxy group of fludrocortisone with acetic acid. A synthetic corticosteroid, it has glucocorticoid actions about 10 times as potent as hydrocortisone, while its mineralocorticoid actions are over 100 times as potent. It is used in partial replacement therapy for primary and secondary adrenocortical insufficiency in Addison's disease and for the treatment of salt-losing adrenal hyperplasia. Its functional parent is fludrocortisone. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as acetate ester . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as mineralocorticoid, 17alpha-hydroxy steroid, 20-oxo steroid, fluorinated steroid.
The molecule <smiles>O1[C@@H](O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> is A glycosyl alditol consisting of alpha-L-fucopyranose and D-glucitol residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is D-glucitol. Its functional parent is alpha-L-fucose. It is also related to or classified as glycosyl alditol.
The molecule <smiles>CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O</smiles> is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It derives from a 9,10-anthraquinone.
The molecule <smiles>C=1C=C(C=CC1C(=O)OCCO)C(=O)O</smiles> is A dicarboxylic acid monoester that resulting from the formal condensation of one of the carboxy groups of terephthalic acid with one of the hydroxy groups of ethylene glycol. Its functional parent is terephthalic acid. Its functional parent is ethylene glycol. It is a conjugate acid of 4-[(2-hydroxyethoxy)carbonyl]benzoate. It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)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]4C(=O)O)OC5=CC=C(C=C5)[N+](=O)[O-])O)O)CO)O)O)CO)O)O</smiles> is an amino tetrasaccharide consisting of alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a glycoside, a C-nitro compound, an amino tetrasaccharide and a carbohydrate acid derivative.
The molecule <smiles>CC(CCC/C=C\\C/C=C\\CCCCCCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy-long-chain fatty acid anion that is the conjugate base of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and an (omega-1)-hydroxy-long-chain fatty acid anion. It is a conjugate base of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid.
The molecule <smiles>C12C3C4C5C1[Zr]23451234C5C1C2C3C45</smiles> is A bis(eta(5)-cyclopentadienyl)metal(II) having Zr(II) as the metal(II) species. The parent of the class of zirconocenes. It is also related to or classified as zirconocenes, bis(eta(5)-cyclopentadienyl)metal(II).
The molecule <smiles>O=C1C(C2=CC=C(OC3O[C@H]([C@H](O)[C@H]([C@H]3OC)O)C)C=C2)=COC4=C1C=CC(=C4)OC5O[C@H]([C@H](O)[C@H]([C@H]5OC)O)C</smiles> is Daidzein G1. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)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)C6=CC=C(C=C6)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol having gentiobiosyl and alpha-L-rhamnosyl residues attached at positions O-3 and O-7 respectively. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, an alpha-L-rhamnoside, a gentiobioside, a disaccharide derivative and a polyphenol. It derives from a kaempferol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[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(CCCCCCCCCCCCCC)O)O)O)O</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 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0).
The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O</smiles> is A trimethoxyflavone that is  quercetin in which the hydroxy groups at positions 3, 4' and 7 have been replaced by methoxy groups. It has the role of plant metabolite. Its functional parent is quercetin. It is a conjugate acid of 3',5-dihydroxy-3,4',7-trimethoxyflavone(1-). It is also related to or classified as trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate.
The molecule <smiles>C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Na+]</smiles> is the organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA. It contains an EDTA(3-).
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](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)CO)O)O)O)O</smiles> is a linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-galactosamine residues in a (2->6), (1->4) and (1->3) sequence. alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc in which the anomeric configuration of the GalNAc residue at the reducing end is beta. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide, a galactosamine oligosaccharide and an alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones.
The molecule <smiles>C(=O)(C(=[NH2+])C[C@H](O)[C@H](O)CO)[O-]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the imino group of (4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CCCCCCCCCCCC/C=C/CC(=O)O</smiles> is a hexadecenoic acid having a trans-double bond at the 3-position. It has a role as a plant metabolite.
The molecule <smiles>[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1</smiles> is A organic sulfate salt obtained from guanethidine and sulfuric acid in a 1:1 ratio. It has the role of antihypertensive agent. It is also related to or classified as organic sulfate salt.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> is an adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is 5'-adenylyl sulfate. Its functional parent is adenosine 3',5'-bismonophosphate. It is a conjugate acid of 3'-phosphonato-5'-adenylyl sulfate(4-). It is also related to or classified as adenosine bisphosphate, acyl sulfate, purine ribonucleoside bisphosphate.
The molecule <smiles>C[C@@H]([C@H](CC(=O)C(=O)[O-])O)O</smiles> is a ketoaldonate and a member of fuconates. It derives from a L-fuconate. It is a conjugate base of a 2-dehydro-3-deoxy-L-fuconic acid.
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)C4=CC=CC=C4)O</smiles> is the simplest member of the class of benzoyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a benzoyl-CoA(4-).
The molecule <smiles>CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> is 3'-demethylstaurosporine. Its functional parent is staurosporine. It is also related to or classified as indolocarbazole alkaloid.
The molecule <smiles>C1=C(C(=O)[C@H]2[C@@H](C1=O)O2)CO</smiles> is an epoxide resulting from epoxidation of the 5-6 double bond of 2-(hydroxymethyl)-1,4-benzoquinone (the 5S,6R enantiomer). It has a role as a Penicillium metabolite. It is an epoxide, a cyclic ketone and a primary allylic alcohol.
The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C</smiles> is a synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone (a beta-hydroxy group instead of the oxo group at position 11), which is the active drug and also a steroid. It has a role as a prodrug, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent and an adrenergic agent. It is a 20-oxo steroid, an 11-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O</smiles> is a fluoroalkanoic acid that is perfluorinated decanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a decanoic acid.
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=CC=C2)O</smiles> is a member of the class of hydroxybiphenyls that is phenol in which the hydrogen at position 3 has been replaced by a phenyl group.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose consisting of two D-mannopyranose residues joined by a (1->2) glycosidic bond. Its functional parent is D-mannopyranose. It is also related to or classified as glycosylmannose.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is the leukotriene anion that is the dianion of leukotriene C4 arising from deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group. It has a role as a human metabolite. It is a peptide anion and a leukotriene anion. It is a conjugate base of a leukotriene C4.
The molecule <smiles>C(=O)(/C(/[NH3+])=C/[C@H](O)[C@H](O)CO)[O-]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is dianion of D-erythritol 4-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a D-erythritol 4-phosphate.