mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN\C(NCCS(=O)Cc1nc[nH]c1C)=N\C#N</smiles> is cimetidine S-oxide. Its functional parent is cimetidine. It is also related to or classified as sulfoxide .
The molecule <smiles>O[C@@H]1[C@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is A flavonoid oxoanion that is the conjugate base of (+)-taxifolin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@@H](O)C(O1)O)O)O)COS(O)(=O)=O</smiles> is A monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 6. Its functional parent is D-galactopyranose. It is also related to or classified as monosaccharide sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is octacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has the role of plant metabolite. It is also related to or classified as ultra-long-chain primary fatty alcohol . It is also related to or classified as fatty alcohol 28:0 .
The molecule <smiles>NCCCCNC(N)=N</smiles> is agmatine. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as guanidines, primary amino compound.
The molecule <smiles>O1C(=C[C@@]2(CCC[C@@]2([C@]13OC(C)(C)[C@@H](C3)O)C)C)C/C(=C/CC4=C(O)C(=CC(=C4)OC)C)/C</smiles> is (7S,11S,12S,14R)-4'-methoxyamentol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C(=C/C1=CC=C(C=C1)OC)\C=2C=C(C=C(C2)O)O</smiles> is 4'-O-methyl-trans-resveratrol. Its functional parent is trans-resveratrol. It is also related to or classified as ether .
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O</smiles> is A pyridine nucleoside consisting of nicotinic acid with a beta-D-ribofuranosyl moiety at the 1-position. It has the role of mouse metabolite. Its functional parent is nicotinic acid. It is a conjugate acid of D-ribosylnicotinate. It is also related to or classified as pyridine nucleoside.
The molecule <smiles>ONc1ccccc1C(O)=O</smiles> is an  aminobenzoic acid that is benzoic acid substutited by a hydroxyamino group at position 2. It has the role of bacterial metabolite. It is also related to or classified as aminobenzoic acid, hydroxylamines.
The molecule <smiles>Cl.COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C</smiles> is A hydrochloride resulting from the reaction of (R,R)-tramadol with 1 molar equivalent of hydrogen chloride; the (R,R)-enantiomer of the racemic opioid analgesic tramadol hydrochloride, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. It has the role of opioid analgesic. It has the role of adrenergic uptake inhibitor. It has the role of serotonergic antagonist. It has the role of muscarinic antagonist. It has the role of nicotinic antagonist. It has the role of serotonin uptake inhibitor. It has the role of antitussive. It has the role of mu-opioid receptor agonist. It has the role of kappa-opioid receptor agonist. It has the role of NMDA receptor antagonist. It has the role of delta-opioid receptor agonist. It has the role of capsaicin receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>[NH3+]CCCCCC([O-])=O</smiles> is zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of 6-aminohexanoate. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C\C(CO)=C\CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A 9-ribosylzeatin having cis-zeatin as the nucleobase. It has the role of cytokinin. It is also related to or classified as 9-ribosylzeatin .
The molecule <smiles>F[Au-](F)(F)(F)(F)F</smiles> is hexafluoroaurate(1-). It is also related to or classified as gold coordination entity, perfluorometallate anion.
The molecule <smiles>O1[C@@H](N2C=C(C(=N)C=C2)C(=O)O)[C@H](O)[C@H](O)[C@H]1CO</smiles> is A pyridine nucleoside comprising 4-imino-1,4-dihydro-3-pyridinecarboxylic acid as the nucleobase having the beta-ribofuranosyl moiety attached at position 1. A toxin produced by poisonous mushrooms. It has the role of toxin. It has the role of fungal metabolite. Its functional parent is D-ribosylnicotinic acid. It is also related to or classified as imine . It is also related to or classified as pyridinemonocarboxylic acid, pyridine nucleoside.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is an N-acyl-1-deoxy-4-hydroxysphinganine in which the acyl group on nitrogen is hexacosanoyl and in which C-1 is substituted by a cyclitolic [(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl] amino group. It is a synthetic analogue of the CD1d-presented agonist alpha-galactosylceramide. It has a role as an epitope. It is an amino cyclitol and a N-acyl-1-deoxy-4-hydroxysphinganine.
The molecule <smiles>OC1(O)C23N(CC1)C(=NC(C3N=C(N2)N)COC(=O)NO)N</smiles> is N'-Hydroxysaxitoxin. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CC1(CC(O)=O)OC(=O)C=C1</smiles> is A 5-oxo-2-furylacetic acid having a 4-methyl substituent. It is a conjugate acid of 4-carboxylatomethyl-4-methylbut-2-en-1,4-olide(1-). It is also related to or classified as 5-oxo-2-furylacetic acid.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C(=C5)O)O)O)[O-]</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as icosanoyl. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>[O-]C(=O)c1ccc(Cl)cc1</smiles> is A chlorobenzoate that is the conjugate base of 4-chlorobenzoic acid. It has the role of bacterial xenobiotic metabolite. Its functional parent is benzoate. It is also related to or classified as chlorobenzoate.
The molecule <smiles>O1[C@]2([C@@]34O[C@H](C2)C5=CC=C(N5[C@@H]4[C@H]1[C@H](N6C(C)=CC=C36)C)C)[C@@H](O)C</smiles> is Bipolamine F. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyuridine 5'-diphosphate (dUDP). It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 2'-deoxyribonucleoside 5'-diphosphate(3-) .
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N=C)C(=O)O)C</smiles> is a penicillin compound having a 6beta-(2R)-2-(methylideneamino)-2-phenylacetamido side-group. It is a penicillin and a penicillin allergen. It is a conjugate acid of a metampicillin(1-).
The molecule <smiles>OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 3. Isolated from Lepisorus contortus, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells. It has the role of geroprotector. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of histamine antagonist. It has the role of bone density conservation agent. It has the role of antipruritic drug. It has the role of osteogenesis regulator. It has the role of plant metabolite. Its functional parent is beta-D-glucose. It is a conjugate acid of quercetin 3-O-beta-D-glucopyranoside(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as monosaccharide derivative, quercetin O-glucoside.
The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCCCC(C)C</smiles> is Homodihydrocapsaicin. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCOCC3)CC(COC4=CC=CC5=CC=CC=C54)O</smiles> is a member of the class of oxopurines that is 3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione bearing an additional 2-hydroxy-3-[(naphthalen-1-yl)oxy]propyl substituent at position 7. It is a member of morpholines, an alkyloxynaphthalene, a secondary alcohol and an oxopurine.
The molecule <smiles>Oc1cc(Cl)ccc1Cl</smiles> is A dichlorophenol with the chloro substituents at positions 2 and 5. It has the role of human xenobiotic metabolite. It is also related to or classified as dichlorophenol.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7S,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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCS)C([O-])=O</smiles> is trianion of coenzyme B. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC1(C(CNC)C2=CC=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)CCCCC1</smiles> is N,O-didesmethylvenlafaxine-glucuronide. It is also related to or classified as aralkylamine .   It is also related to or classified as glycoside . It is also related to or classified as cyclohexanols, glucosiduronic acid.
The molecule <smiles>CCCCCCCCCCCCC/C=C/C(=O)O</smiles> is a hexadecenoic acid having a trans-double bond at the 2-position. It has a role as a metabolite. It is a hexadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of an (E)-hexadec-2-enoate.
The molecule <smiles>OC1C=2C=3C(C(=O)C1O)=CC=CC3C=CC2C4=CC(O)=C(O)C=C4</smiles> is 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C(=C4)O)O)O)[O-]</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>P1(OC(CC1)COC(=O)CCCCCCCCCCCCCCC)(O)=O</smiles> is Palmitoyl 3-carbacyclic Phosphatidic Acid. It is also related to or classified as fatty acid ester .
The molecule <smiles>CSCCCCCC(C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position. It derives from a trihomomethionine. It is a conjugate acid of a N,N-dihydroxytrihomomethioninate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(COP(=O)(O)O)COP(=O)(O)OCC(CO)O)O)O)O)O</smiles> is a poly(glycerol phosphate) macromolecule having alpha-D-glucosyl residues at the secondary hydroxy groups on the repeating units. It is a poly(glycerol phosphate) macromolecule and a glycopolymer macromolecule.
The molecule <smiles>CC(=O)N1CCC[C@H]1C(O)=O</smiles> is N-acetyl-L-proline. It is also related to or classified as N-acetyl-L-amino acid, pyrrolidinemonocarboxylic acid, N-acylpyrrolidine, L-proline derivative.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O</smiles> is an L-alanine derivative consisting of an N-acetyl-D-muramoyl group attached to L-alanine via an amide linkage. It is a conjugate acid of N-acetyl-D-muramoyl-L-alaninate. It is also related to or classified as glyco-amino acid, L-alanine derivative.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that derived from reaction of the omega-hydroxy group of (3R)-3,22-dihydroxybehenic acid [(3R)-3,22-dihydroxydocosanoic acid] with alpha-ascarylopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,22-dihydroxybehenic acid.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A  quercetin O-glucoside that is  quercetin attached to beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of trypanocidal drug. It has the role of plant metabolite. Its functional parent is alpha-L-rhamnopyranose. It is a conjugate acid of petiolaroside(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as trihydroxyflavone, quercetin O-glucoside.
The molecule <smiles>C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>CC[C@@H](C)[C@@H](N)C(O)=O</smiles> is the D-enantiomer of isoleucine. It has the role of Saccharomyces cerevisiae metabolite. It has the role of bacterial metabolite. It is a conjugate acid of D-isoleucinate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as isoleucine .
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid obtained by deprotonation of the carboxy group. It is a conjugate base of a 16-feruloyloxypalmitic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O</smiles> is a branched tetrasaccharide that consists of sucrose having two additional beta-fructosyl residues attached to the fructose at positions 1 and 6. It derives from a sucrose.
The molecule <smiles>O=C1N2[C@H](C(=O)OC(C(O)CC(O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCCC2</smiles> is Nocardiopsin B. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[C@@H]1([C@H](NC(=O)N1)CCCCCC(=O)[O-])C</smiles> is A monocarboxylic acid anion that is the conjugate base of (4R,5S)-dethiobiotin, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC=C2C(=C1)SC=3C(N2CC4CN(CC4)C)=CC=CC3</smiles> is A phenothiazine substituted on nitrogen by a (1-methylpyrrolidin-3-yl)methyl group; a first-generation antihistamine with anticholinergic properties. It has the role of histamine antagonist. It has the role of cholinergic antagonist. It has the role of antipruritic drug. It is also related to or classified as phenothiazines, N-alkylpyrrolidine.
The molecule <smiles>O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of futalosine. It is also related to or classified as 5-oxo monocarboxylic acid anion.
The molecule <smiles>[H][C@@]1(CCC2C3=CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)CCCC(C)COS(O)(=O)=O</smiles> is asterasterol B. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as C27-steroid, 6-oxo steroid, sulfooxy steroid.
The molecule <smiles>C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O</smiles> is conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside. It is a conjugate base of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside.
The molecule <smiles>C(CC([O-])=O)(O)(CC([O-])=O)C([O-])=O.[Fe+3].O</smiles> is A hydrate that is the monohydrate form of  iron(III) citrate. It is an iron-based phosphate binder approved for hyperphosphataemia in patients with chronic kidney disease. It is also related to or classified as hydrate.
The molecule <smiles>CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1</smiles> is 1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent. It has the role of antipruritic drug. It is also related to or classified as benzimidazoles.
The molecule <smiles>CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)OC)O)O)C</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 3', a methoxy group at position 4', a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as a metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is an extended flavonoid, a monomethoxyflavanone, a dihydroxyflavanone, a pyranochromane and a member of 4'-methoxyflavanones.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>CC1(C=CC2=C3C(=CC(=C2O1)O)C4=C(O3)C5=C(C=C(C=C5)OC)OC4)C</smiles> is a member of the class of coumestans that is 9,10-dihydro-6H-[1]benzofuro[3,2-c]chromene substituted by a methoxy group at position 3, a hydroxy group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 9 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of phenols, an aromatic ether and a member of coumestans.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C=C4)O)O)O</smiles> is A glycosyloxyflavone that is kaempferol attached to an alpha-L-rhamnosyl residue at position 3 via a glycosidic linkage. It has the role of antibacterial agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is kaempferol. It is a conjugate acid of afzelin(1-).  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, monosaccharide derivative.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin L acid.
The molecule <smiles>O1C(CC=2C=3N(C=4C(C(=O)C3C(O)=CC12)=CC=CC4)C)C(CO)=C</smiles> is Gravacridonol. Its functional parent is acridone. It is also related to or classified as acridines.
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(=O)CCCC(=O)O)O</smiles> is the S-(3-oxopimeloyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a pimeloyl-CoA and a 3-oxopimelic acid. It is a conjugate acid of a 3-oxopimeloyl-CoA(5-).
The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C)O)O)C)O</smiles> is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and antineoplastic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a tetrol and a secondary alpha-hydroxy ketone.
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\O)/C3=CC=C(C=C3)OCC[C@@H](C(=O)[O-])[NH3+]</smiles> is conjugate base of isonocardicin A zwitterion where both carboxy groups are deprotonated while the homoserine amino group is protonated. It is a conjugate base of an isonocardicin A zwitterion. It is a conjugate acid of an isonocardicin A(2-).
The molecule <smiles>Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2[O-])NC(=O)c2cccc(O)c2O)c1O</smiles> is A phenolate anion that is the conjugate base of enterobactin, obtained by deprotonation of one of the phenolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of siderophore. It has the role of bacterial metabolite. It is also related to or classified as phenolate anion.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C=C4)O)O)[O-]</smiles> is A flavonoid oxonion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of afzelin (kaempferol 3-O-alpha-L-rhamnoside). The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>FC(F)(F)C1=NC=CC(=C1)C(O)=O</smiles> is 2-(Trifluoromethyl)isonicotinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C(C(=O)O)(Cl)Br</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by chlorine. A low-melting (27.5-31.5℃), hygroscopic crystalline solid, it can be formed during the disinfection (by chlorination) of water that contains bromide ions and organic matter, so can occur in drinking water as a byproduct of the disinfection process. It is a monocarboxylic acid, an organochlorine compound and a 2-bromocarboxylic acid.
The molecule <smiles>C1CCN2N(C1)C(SC2=NC3=C(C=C(C(=C3)SCC(=O)OC)Cl)F)=O</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of fluthiacet with methanol. A proherbicide for fluthiacet, it is used for the control of broad-leaved weeds in crops such as maize and soya. It has the role of proherbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. Its functional parent is fluthiacet. It is also related to or classified as organic sulfide . It is also related to or classified as methyl ester .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as thiadiazolopyridazine, monochlorobenzenes.