jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)CO)O)O)O)O)O
The molecule is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a glycosyloxyflavone, a monomethoxyflavone and a disaccharide derivative. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
SMILES: C1=CC(=CC=C1CCC(=O)CC/C=C/C2=CC=C(C=C2)O)O
The molecule is a diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a ketone.
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C
The molecule is a steroid acid anion that is the conjugate base of 3-oxochola-4,6-dien-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxochola-4,6-dien-24-oic acid.
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\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is a conjugate base of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
SMILES: C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
The molecule is a monoterpene glycoside with formula C23H28O12, isolated from several species of Paeoniae. It has a role as a plant metabolite. It is a cyclic acetal, a lactol, a bridged compound, a beta-D-glucoside, a 4-hydroxybenzoate ester and a monoterpene glycoside.
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
The molecule is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. It has a role as an adenosine A1 receptor agonist, an adenosine A2A receptor agonist, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an antineoplastic agent and a vasodilator agent. It is a member of adenosines and a monocarboxylic acid amide. It derives from an adenosine.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
The molecule is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-galactosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a galactosamine oligosaccharide.
SMILES: C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/[C@@]([C@@H](/C(=C/C4=NC(=C(C4CC(=O)[O-])CCC(=O)[O-])CC5=C(C(=C1[N-]5)CC(=O)[O-])CCC(=O)[O-])/[N-]3)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-].[Co]
The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-3; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-3.
SMILES: CC(CCCC(C)(C)O)C=C
The molecule is a monoterpenoid that is oct-7-en-2-ol substituted by methyl groups at positions 2 and 6 respectively. It has a role as a fragrance and a metabolite. It is a monoterpenoid and a tertiary alcohol.
SMILES: CC[C@H](C)[C@@H](C(=O)O)N
The molecule is the L-enantiomer of isoleucine. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, an isoleucine and a L-alpha-amino acid. It is a conjugate base of a L-isoleucinium. It is a conjugate acid of a L-isoleucinate. It is an enantiomer of a D-isoleucine. It is a tautomer of a L-isoleucine zwitterion.
SMILES: CC(=CCC1=C2C(=CC=C1)NC=C2C[C@@H](C(=O)[O-])[NH2+]C)C
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-abrine. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-abrine.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O
The molecule is a tetrasaccharide comprising four D-mannose residues joined by beta(1->2) linkages. It has a role as an epitope. It is a (1->2)-beta-D-mannooligosaccharide and a mannotetraose.
SMILES: CCCCCCCCCCCCCC(C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
The molecule is tetraanion of 2-hydroxy-3-methylhexadecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylhexadecanoyl-CoA.
SMILES: C(CC=O)CNC(=O)CC[C@@H](C(=O)O)N
The molecule is an L-glutamine derivative that is L-glutamine in which a hydrogen attached to the amide nitrogen is replaced by a 4-oxobutyl group. It has a role as an Escherichia coli metabolite. It is a L-glutamine derivative, an aldehyde and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a gamma-glutamyl-gamma-aminobutyraldehyde zwitterion.
SMILES: C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O
The molecule is a C-glycosyl compound that is (S)-naringenin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
SMILES: C(CCCCCCCCCCCCCCO)CCCCCCCCCCCCCC(=O)O
The molecule is a omega-hydroxy fatty acid that is nonacosanoic acid substituted by a hydroxy group at position 29. It derives from a nonacosanoic acid.
SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]#N)OC)[N+]#N
The molecule is the aromatic diazonium ion formed from diazotisation of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diamine. It has a role as a histological dye.
SMILES: C[N+](C)(C)CCOP(=O)(O)O.[Cl-]
The molecule is an organic chloride salt comprising a choline phosphate cation and chloride anion. It contains a phosphocholine and a chloride.
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)C4CCCCC4)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexane-1-carboxylic acid. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a cyclohexane-1-carbonyl-CoA(4-).
SMILES: CC1=C[C@@H]([C@H]([C@]2([C@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)O)O
The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a lactone, a triol, a secondary alcohol, an organic heteropentacyclic compound, a quassinoid and a cyclic ketone.
SMILES: COC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
The molecule is the arenesulfonate oxoanion that is 8-methoxypyrene-1,3,6-trisulfonic acid deprotonated at each of the three sulfonic acid substituents. It is a conjugate base of an 8-methoxypyrene-1,3,6-trisulfonic acid.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and arachidoyl (icosanoyl) respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and an icosanoic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)S(=O)(=O)[O-]
The molecule is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfoglucono-1,5-lactone, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfoglucono-1,5-lactone.
SMILES: CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O
The molecule is a fatty acyl-CoA(4) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA.
SMILES: CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C\\C=C\\C=C\\C4=[N+](C5=C(C4(C)C)C=C(C=C5)NC(=O)CI)C)(C)C
The molecule is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion.
SMILES: C[NH+]1C2CC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)OC)OC)OC)OC
The molecule is an organic cation obtained by protonation of the amino function of argemonine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of an argemonine.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[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(CCCCCCCCCCCCCCCC)O)O)O
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0).
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O
The molecule is a gallotannin obtained by acylation of the five hydroxy groups of D-glucose by 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid (a gallic acid dimer). It has a role as a carcinogenic agent and a metabolite. It is a gallotannin, a D-glucoside and a monosaccharide derivative. It derives from a gallic acid.
SMILES: CC1=NC=CC2=C1NC3=CC(=C(C=C23)Br)OC
The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a bromo group at position 6, a methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, an organobromine compound and a semisynthetic derivative. It derives from a harmine. It is a conjugate base of a 6-bromoharminium(1+).
SMILES: CCOC(=O)CCCCCCCC=C
The molecule is the fatty acid ethyl ester of dec-9-enoic acid. It has a role as a metabolite. It derives from a dec-9-enoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)O
The molecule is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of octacosanoic acid. It is a conjugate acid of a (R)-2-hydroxyoctacosanoate.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC=O
The molecule is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of hexacosan-1-ol. It is a minor component of barley leaf wax. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a hexacosane.
SMILES: CCCCC[C@@H]1[C@@H](C2=C(C=CC(=C2)OC)C(=O)O1)OC(=O)C
The molecule is a member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a methoxy group at position 6 and a pentyl group at position 3. Isolated from Xyris pterygoblephara, it exhibits activity against dermatophyte fungi. It has a role as a metabolite and an antifungal agent. It is a member of isochromanes, an acetate ester and an aromatic ether. It derives from a 3,4-dihydroisocoumarin.
SMILES: O[AsH][O-]
The molecule is an arsenic oxoanion. It is a conjugate base of an arsonous acid. It is a conjugate acid of an arsonite(2-).
SMILES: C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)[C@H](C)CCCC(C)C
The molecule is a cholestanoid that is lathosterone bearing an alpha-methyl substituent at position 4. It derives from a hydride of a 5alpha-cholestane.
SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N
The molecule is a tripeptide composed of two L-glutamic acid units and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-isoleucine.
SMILES: C1=C(NC2=C(C(=C3C=C(N=C3C2=C1C(=O)[O-])C(=O)O)[O-])[O-])C(=O)O
The molecule is trianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups. It is a tricarboxylic acid trianion and a pyrroloquinoline. It is a conjugate base of a pyrroloquinoline quinol. It is a conjugate acid of a pyrroloquinoline quinol(4-).
SMILES: COC1=CC=CC(=C1O)/C=N/NC2=CC=CC=N2
The molecule is a hydrazone obtained by formal condensation of the carbonyl group of 2-hydroxy-3-methoxybenzaldehyde with 2-hydrazinopyridine. It has a role as a chelator. It is a member of phenols, an aromatic ether, a member of pyridines and a hydrazone. It derives from a salicylaldehyde.
SMILES: C(C(C(CCl)Cl)Cl)Cl
The molecule is a chloroalkane that is butane substituted by chloro groups at positions 1,2,3 and 4. It has a role as a human metabolite. It is a chloroalkane and a volatile organic compound.
SMILES: C(C(=O)O)(N)NC(=O)N
The molecule is allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen. It is a member of ureas and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-ureidoglycine zwitterion.
SMILES: C1=CC(=C(C=C1C(CN)O)O)O
The molecule is a catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted. It has a role as a human xenobiotic metabolite.
SMILES: COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC
The molecule is a member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a beta-D-glucopyranosyl group. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a diuretic. It is a member of cleistanthins, a beta-D-glucoside and a monosaccharide derivative.
SMILES: COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)[O-].[Na+]
The molecule is the sodium salt of rigosertib. It is an anti-cancer agent which has been granted Orphan Drug Designation by the FDA for use in patients with myelodysplastic syndromes (MDS). It has a role as a microtubule-destabilising agent, an antineoplastic agent, an EC 2.7.11.21 (polo kinase) inhibitor and an apoptosis inducer. It contains a rigosertib(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylglucose derivative.
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(C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(=O)[O-])O
The molecule is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 2-oxoglutaryl-CoA; major species at pH 7.3. It is a conjugate base of a 2-oxoglutaryl-CoA.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])[NH3+]
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tryptophan; major species at pH 7.3. It is a tryptophan zwitterion and a L-alpha-amino acid zwitterion. It is a tautomer of a L-tryptophan.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O
The molecule is a 2-acyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 2-oleoyl-sn-glycero-3-phosphate(2-).
SMILES: CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a S-dodecanoyl-4'-phosphopantetheine(2-).
SMILES: C1=CC=C(C=C1)[C@H](CC(=O)[O-])[NH3+]
The molecule is an optically active form of 3-ammonio-3-phenylpropanoate having (S)-configuration. It is an enantiomer of a (R)-3-ammonio-3-phenylpropanoate. It is a tautomer of a (S)-3-amino-3-phenylpropanoic acid.
SMILES: C1=CC(=O)C(C(=C1)C(=O)O)N
The molecule is an oxo carboxylic acid that is the 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilic acid. It is an oxo carboxylic acid and an amino acid. It is a conjugate acid of a 2,3-dihydro-3-oxoanthranilate. It is a tautomer of a 3-hydroxyanthranilic acid.
SMILES: CCCCC[C@H](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)O
The molecule is an (R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a (R)-3-hydroxyacyl-CoA. It derives from an octanoyl-CoA and a (R)-3-hydroxyoctanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctanoyl-CoA(4-).
SMILES: COC1=CC(=NC(=C1)C2=CC=CC=N2)CO
The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a hydroxymethyl group and at position 4 by a methoxy group. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a pyridine alkaloid, a monohydroxypyridine and an aromatic ether. It derives from a hydride of a 2,2'-bipyridine.
SMILES: C1=CC=C2C(=C1)C(=CC(=O)C2=O)S(=O)(=O)O
The molecule is an arenesulfonic acid that is 1,2-naphthoquinone substituted at position 4 with a sulfonic acid group. Used principally as a reagent in colorimetric determinations. It has a role as a colorimetric reagent. It is an arenesulfonic acid and a naphthalenone.
SMILES: [C@H]1([C@@H]([C@@H](OC([C@H]1O)C(=O)O)O)O)O
The molecule is a linear copolymer macromolecule composed of homopolymeric blocks of 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues, covalently linked together in different sequences or blocks. It has a role as a hematologic agent. It is a copolymer macromolecule, a heteroglycan and an exopolysaccharide. It is a conjugate acid of an alginate.
SMILES: CNCCC(=O)O
The molecule is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a methylamino group. It is a beta-amino acid and a secondary amino compound. It derives from a beta-alanine.
SMILES: C1[C@H]([C@@H]([C@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
The molecule is a disaccharide that is D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside, a beta-D-galactoside and a glycosylxylose. It derives from a D-xylopyranose.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)O)NC(=O)C
The molecule is a 27-membered polypeptide comprising the sequence Ac-Asp-Pro-Met-Ser-Ser-Thr-Tyr-Ile-Glu-Glu-Leu-Gly-Lys-Arg-Glu-Val-Thr-Ile-Pro-Pro-Lys-Tyr-Arg-Glu-Leu-Leu-Ala-NH2. An acetylated synthetic peptide from human calpastatin that strongly inhibits both calpains I and II but not papain (a cysteine protease) or trypsin (a serine protease). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and an EC 3.4.22.53 (calpain-2) inhibitor.
SMILES: CN1C2=CC=CC=C2SC3=C1C=C(C=C3)CC(=O)O
The molecule is phenothiazine substituted at nitrogen by a methyl group and at C-2 by a carboxymethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It derives from a 10H-phenothiazine.
SMILES: CC(C)C[C@H](C(=O)[O-])NC(=O)C
The molecule is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-leucine: major species at pH 7.3. It is a conjugate base of a N-acetyl-D-leucine. It is an enantiomer of a N-acetyl-L-leucinate.
SMILES: C(C(=O)C(=O)[O-])P(=O)=O
The molecule is a 2-oxo monocarboxylic acid anion arising from deprotonation of the carboxy and hydroxyphosphinyl groups of (hydroxyphosphinyl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[hydroxy(oxido)phosphoranyl]pyruvic acid.
SMILES: CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an octanoate ester.
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)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N.OS(=O)(=O)O
The molecule is an aminoglycoside sulfate salt resulting from the reaction of ribostamycin with sulfuric acid. It has a role as an antimicrobial agent, an antibacterial drug and an antibacterial agent. It is an aminoglycoside sulfate salt and an aminoglycoside. It contains a ribostamycin(4+).
SMILES: C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=CC=C4
The molecule is phthalimide substituted at the 4- and 5-positions by anilino groups. It has a role as a tyrosine kinase inhibitor.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O
The molecule is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is an alpha-D-glucoside and a glycosylgalactose. It derives from a D-galactopyranose.
SMILES: CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)OP(=O)(O)O)S(=O)(=O)C3=CC=C(C=C3)N
The molecule is a sulfonamide with a structure based on that of sulfanilamide substituted on the sulfonamide nitrogen by a (2R,3S)-4-phenyl-2-(phosphonooxy)-3-({[(3S)-tetrahydrofuran-3-yloxy]carbonyl}amino)butyl group. It is a pro-drug of the HIV protease inhibitor and antiretroviral drug amprenavir. It has a role as a prodrug. It derives from a sulfanilamide.
SMILES: C[NH+]1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=C/C(=O)[O-])\\C(=O)O
The molecule is an organoammonium salt consisting of equimolar amounts of ketotifen(1+) and fumarate(1-) ions. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is a non-bronchodilator anti-asthmatic drug. It has a role as an anti-asthmatic drug and a H1-receptor antagonist. It contains a fumarate(1-) and a ketotifen(1+).