mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCC(=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 the S-(3-oxopalmitoyl) derivative of coenzyme A. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is palmitoyl-CoA. Its functional parent is 3-oxopalmitic acid. It is a conjugate acid of 3-oxopalmitoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA .
The molecule <smiles>CC(=CCCC(=O)C)C</smiles> is A  heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. It has the role of volatile oil component. It has the role of alarm pheromone. It has the role of plant metabolite. It is also related to or classified as heptenone, methyl ketone.
The molecule <smiles>CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)CC(O2)C(C)(C)O)C</smiles> is a hydroxyisoflavone that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a hydroxy group at position 5, a 3,4-dihydroxyphenyl group at position 3, a 2-hydroxypropan-2-yl group at position 8 and a prenyl group at position 6. Isolated from Millettia pachycarpa, it exhibits anti-estrogenic activity. It has a role as a metabolite and an anti-estrogen. It is a hydroxyisoflavone and a tertiary alcohol.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O</smiles> is the S-(3-oxopimeloyl) derivative of coenzyme A. It has the role of mouse metabolite. Its functional parent is pimeloyl-CoA. Its functional parent is 3-oxopimelic acid. It is a conjugate acid of 3-oxopimeloyl-CoA(5-). It is also related to or classified as 3-oxo-fatty acyl-CoA .
The molecule <smiles>CCCCCC(=O)[O-]</smiles> is a short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid). It has a role as a human metabolite and a plant metabolite. It is a short-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 6:0. It is a conjugate base of a hexanoic acid.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)[N-]Cl.[Na+]</smiles> is an organic sodium salt derivative of toluene-4-sulfonamide with a chloro substituent in place of an amino hydrogen. It has a role as an antifouling biocide, a disinfectant and an allergen. It contains a chloro(p-tolylsulfonyl)azanide.
The molecule <smiles>C1[C@H](C=N[C@@H]1C(=O)O)O</smiles> is a 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a human metabolite. It derives from a (S)-1-pyrroline-5-carboxylic acid. It is a conjugate acid of a (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate. It is an enantiomer of a (3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid.
The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC=C(C=C2)O)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O</smiles> is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a secondary alcohol, a primary alcohol and a polyphenol.
The molecule <smiles>CCCCCCCCCCCCCC(CCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-octadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 5-hydroxyoctadecanoic acid and an oleic acid. It is a conjugate acid of a 5-[(9Z)-octadecenoyloxy]octadecanoate.
The molecule <smiles>CC1=C(C(CCC1O)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C</smiles> is a retinoid that consists of 9-cis-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. It is a retinoid and a secondary allylic alcohol. It derives from a 9-cis-retinoic acid. It is a conjugate acid of a 9-cis-4-hydroxyretinoate.
The molecule <smiles>[H]C(=O)CC([O-])=O</smiles> is 3-oxopropanoate. It has the role of human metabolite. Its functional parent is propionate. It is also related to or classified as 3-oxo monocarboxylic acid anion .
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is a pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of UMP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate(2-), a pyrimidine ribonucleotide, a pyrimidine ribonucleoside monophosphate and a ribonucleoside 5'-monophosphate. It is a conjugate base of a uridine 5'-monophosphate.
The molecule <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C</smiles> is terpentetriene.  It is also related to or classified as diterpene . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>C(CC(=O)[O-])C(=O)N</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of succinamic acid; major species at pH 7.3. It is a conjugate base of a succinamic acid.
The molecule <smiles>CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(CC)c4CC)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC</smiles> is sapphyrin PCI-2051. Its functional parent is sapphyrin PCI-2000. It is also related to or classified as substituted sapphyrin.
The molecule <smiles>CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC</smiles> is A tertiary amine non-depolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N,N-diethyl-2-(ethylamino)ethoxy group. It has the role of cholinergic antagonist. It has the role of muscle relaxant. It has the role of drug allergen. It is also related to or classified as tertiary amine .
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)/C=C/CCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-decenedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-decenedioyl-CoA.
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O</smiles> is the open chain form of D-idose. It is also related to or classified as D-idose .
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[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O)[C@H](CO)O)O)[C@H](CO)O)O)O)CO)O)O</smiles> is a trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties. It has a role as an antigen.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 3'. It has a role as a metabolite.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21</smiles> is A 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of angiogenesis modulating agent. It has the role of antimitotic. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is 17beta-estradiol. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)N</smiles> is a phenylalanine derivative that is phenylalanine carrying an amino group at position 4 on the benzene ring. It is a non-proteinogenic alpha-amino acid, a phenylalanine derivative and a substituted aniline.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dihydroxycyclohexane-1-carboxylic acid. It has the role of mouse metabolite. Its functional parent is cyclohexane-1-carbonyl-CoA. It is also related to or classified as hydroxyacyl-CoA.
The molecule <smiles>O[C@H](COP(O)(O)=O)C(O)=O</smiles> is the D-enantiomer of 3-phosphoglyceric acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is D-glyceric acid. It is a conjugate acid of 3-phosphonato-D-glycerate(3-). It is also related to or classified as 3-phosphoglyceric acid .
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid and a 3beta-sterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>C(C[NH3+])C[NH2+]CCC[NH2+]CCC[NH2+]CCCN</smiles> is an organic cation obtained by protonation of four of the five amino groups of caldopentamine. It has a role as a marine metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a caldopentamine(5+). It is a conjugate acid of a caldopentamine.
The molecule <smiles>C(=O)(N)O</smiles> is a one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised. It has a role as an Escherichia coli metabolite. It is a one-carbon compound, a carbon oxoacid and an organonitrogen compound. It is a conjugate acid of a carbamate.
The molecule <smiles>C1CNC(=O)/C(=N\\O)/CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)C/C(=N\\O)/C(=O)NCCC4=CC(=C(C(=C4)Br)O)OC5=C(C=C1C=C5)Br)Br)O)Br</smiles> is a macrocyclic lactam with oximo amide groups having a -E,Z configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.
The molecule <smiles>CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C</smiles> is a pyrazole pesticide that is 1,3-dimethylpyrazol-5-ol in thich the hydrogen at position 4 has been replaced by a 2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl group. A 4-hydroxyphenylpyruvate dioxygenase inhibitor, it is used as a herbicide (particularly in conjunction with the safener mefenpyr-diethyl) to control various broad-leaved weeds. It has a role as a herbicide, a carotenoid biosynthesis inhibitor, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and an agrochemical. It is a pyrazole pesticide, an aromatic ketone, a sulfone and a member of (trifluoromethyl)benzenes.
The molecule <smiles>[O-]C(=O)CCC(=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid. Its functional parent is adipate(2-). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\C(=O)C/C=C\\CCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of 7-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 7-oxoresolvin D2.
The molecule <smiles>CC(=O)NC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC</smiles> is a beta-D-glucosiduronic acid that is 2-methoxyacetaminophen in which the phenolic hydrogen is replaced by a beta-D-glucuronosyl group. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a member of acetamides and a monomethoxybenzene. It derives from a paracetamol. It is a conjugate acid of a 2-methoxyacetaminophen glucuronide(1-).
The molecule <smiles>CC(=O)OCCC(CO)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O</smiles> is an acetate ester that is the O-acetyl derivative of versiconol. An intermediate in the biosynthesis of aflatoxin. It has a role as an Aspergillus metabolite. It is a polyphenol, an acetate ester and a tetrahydroxyanthraquinone. It is a conjugate acid of a versiconol acetate(1-).
The molecule <smiles>COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1OS(O)(=O)=O</smiles> is 2-methoxy-17beta-estradiol 3-sulfate. Its functional parent is 17beta-estradiol. It is also related to or classified as steroid sulfate.
The molecule <smiles>C[C@H](CC(=O)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)OC</smiles> is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-methoxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of chromenes and an aromatic ketone.
The molecule <smiles>[Mg++].COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C.COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C</smiles> is A magnesium salt resulting from the formal reaction of magnesium hydroxide with 2 mol eq. of esomeprazole. An inhibitor of gastric acid secretion, it is used for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It has the role of anti-ulcer drug. It is also related to or classified as magnesium salt.
The molecule <smiles>C(CCCCCCCCCO)CCCCCCCCC(=O)O</smiles> is an omega-hydroxy-long-chain fatty acid that is nonadecanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a nonadecanoic acid.
The molecule <smiles>[C@H]1(O)[C@H](O)[C@@H](O)[C@H](O1)CO</smiles> is A D-xylose that is the furanose form of xylose which has beta- configuration at the anomeric centre. It is also related to or classified as D-xylose.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)[NH3+]</smiles> is an organic cation obtained by protonation of the amino group of 1-hexadecyl-2-amino-2-deoxy-sn-glycerol; major species at pH 7.3. It is an organic cation and a primary ammonium ion.
The molecule <smiles>CC(C)[C@@H]1[C@@H]2[C@@H]([C@H]3C[C@]([C@H](CC[C@@]([C@@H]2O3)(C)OC(=O)C)OC(=O)C)(C)O)[C@]4(CO4)[C@H]([C@H]1OC(=O)C)OC(=O)C</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle and an oxacycle.
The molecule <smiles>C1C[C@@]23[C@@H](N=C(N2)N)N4C(=CC(=C4Br)Br)C(=O)N3C1</smiles> is an alkaloid isolated from the marine sponge Phakellia flabellata and Acanthella costata. It acts as an alpha2B adrenoceptor agonist. It has a role as an alpha-adrenergic agonist, a marine metabolite and an animal metabolite. It is a member of guanidines, an alkaloid and an organobromine compound.
The molecule <smiles>OC(=O)CC1=CCC(=O)O1</smiles> is the 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid. It has the role of bacterial metabolite. It is a conjugate acid of 5-oxo-4,5-dihydro-2-furylacetate. It is also related to or classified as 5-oxo-2-furylacetic acid.
The molecule <smiles>C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC</smiles> is a complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C virus nonstructural protein 5A inhibitor. It is a L-valine derivative, a member of imidazoles, a carbamate ester, a N-acylpyrrolidine, an organic heterotetracyclic compound and a ring assembly.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> is the 17beta-isomer of estradiol. It has the role of geroprotector. It has the role of estrogen. It has the role of EC 1.2.3.1 (aldehyde oxidase) inhibitor. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is also related to or classified as estradiol . It is also related to or classified as 17beta-hydroxy steroid .
The molecule <smiles>OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A D-glucuronic acid in cyclic pyranose form. It has the role of algal metabolite. It is a conjugate acid of D-glucopyranuronate. It is also related to or classified as D-glucuronic acid.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)C8=CC=CS8)O)O</smiles> is a furonaphthodioxole that is a synthetic derivative of podophyllotoxin with anti-tumour activity; causes single- and double-stranded breaks in DNA and DNA-protein cross-links and prevents repair by topoisomerase II binding. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a furonaphthodioxole, a gamma-lactone, a beta-D-glucoside, a monosaccharide derivative, a member of thiophenes, an aromatic ether, a member of phenols and a cyclic acetal. It derives from a podophyllotoxin.
The molecule <smiles>O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O</smiles> is the (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is D-glyceric acid. It is a conjugate acid of 3-phosphonato-D-glyceroyl phosphate(4-). It is also related to or classified as acyl monophosphate . It is also related to or classified as 2,3-bisphosphoglyceric acid .
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of (5Z,8Z,11Z)-icosatrienoic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
The molecule <smiles>CC(C(=O)O)OCCOC</smiles> is a monocarboxylic acid that is propanoic acid substituted at C-2 by a 2-methoxyethoxy group. It has a role as a metabolite. It is a monocarboxylic acid and an ether.
The molecule <smiles>OC(COP(O)(O)=O)C(O)=O</smiles> is A monophosphoglyceric acid having the phospho group at the 3-position. It is an intermediate in metabolic pathways like glycolysis and calvin cycle. It has the role of fundamental metabolite. It has the role of algal metabolite. Its functional parent is glyceric acid. It is a conjugate acid of 3-phosphoglycerate. It is a conjugate acid of 3-phosphoglycerate(3-). It is a conjugate acid of 3-phosphoglycerate(2-). It is also related to or classified as monophosphoglyceric acid, tetronic acid derivative.
The molecule <smiles>CCCCCC1=CC(=O)C=C(C1=O)OC</smiles> is a 1,4-benzoquinone having a methoxy substituent at the 2-position and a pentyl substituent at the 6-position. It has a role as a hapten, a metabolite, an antimicrobial agent, an antifeedant and an allergen.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid.
The molecule <smiles>O=C(O[C@@H](C[C@@H](O)CC(=O)O)CCCC(O)C)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@@H](O)CCCCC)CCCC(O)C)CCCCC</smiles> is Halymecin D. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1C(O)=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and D-glucopyranuronic acid joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-xylose. It is also related to or classified as glycosylglucopyranuronic acid.
The molecule <smiles>CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC3=CC=CC=C3</smiles> is a benzamide obtained by formal condensation of the carboxy group of 3-formamido-2-hydroxybenzoic acid with the amino group of 3-amino-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl phenylacetate. It is a microbial metabolite isolated from Streptomyces. It has a role as a metabolite, an antimicrobial agent and a nematicide. It is a member of phenols, a member of formamides, a member of benzamides and a macrodiolide. It derives from a phenylacetic acid.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)N)O)N</smiles> is a aminoglycoside phosphate obtained by formal condensation of the phosphate group of AMP with the 4'-hydroxy group of kanamycin A. It derives from a kanamycin A and an adenosine 5'-monophosphate.
The molecule <smiles>[O-]S([O-])(=O)=O</smiles> is A sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as sulfur oxoanion, sulfur oxide, divalent inorganic anion, inorganic anion.
The molecule <smiles>C[C@@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C</smiles> is a member of the class of octahydronahthalenes that is (-)-eremophilene in which the carbon bearing the methyl group at position 4 (i.e. the methyl group furthest from the isopropenyl group) has R configuration instead of S. It is a carbobicyclic compound, a sesquiterpene and a member of octahydronaphthalenes.
The molecule <smiles>CCCCCCCCCC(=O)CC(=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 oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxolauroic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxolauric acid and a lauroyl-CoA. It is a conjugate acid of a 3-oxolauroyl-CoA(4-).
The molecule <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is the O-diphospho derivative of terpentedienol. It is a conjugate acid of terpentedienyl diphosphate(3-). It is also related to or classified as octahydronaphthalenes, diterpenyl phosphate.
The molecule <smiles>O(C1=CC(CC(O)=O)=CC(O)=C1O)C</smiles> is 2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.