jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(C(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)O
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl 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. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0).
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC/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
The molecule is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA.
SMILES: CCC[NH2+]CC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O
The molecule is an ammonium ion resulting from the protonation of the nitrogen of propafenone. It is a conjugate acid of a propafenone.
SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)N
The molecule is a 43-membered microcin composed of Val, Gly, Ile, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Ser, Cys, Gly, Gly, Gln, Gly, Gly, Gly, Cys, Gly, Gly, Cys, Ser, Asn, Gly, Cys, Ser, Gly, Gly, Asn, Gly, Gly, Ser, Gly, Gly, Ser, Gly, Ser, His and Ile residues joined in sequence. It has a role as a DNA synthesis inhibitor. It derives from a mature microcin B18 zwitterion.
SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
The molecule is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It is found naturally as a fermentation product of Streptomyces fradiae. It has a role as a bacterial metabolite, an allergen, a xenobiotic and an environmental contaminant. It is an aldehyde, a disaccharide derivative, an enone, a leucomycin, a monosaccharide derivative and a macrolide antibiotic. It derives from a tylactone. It is a conjugate base of a tylosin(1+).
SMILES: CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC
The molecule is a pyridoisoquinoline which was developed in response to the cardiovascular toxicity associated with emetine and results from the dehydrogenation of the heterotricylic ring of emetine. It is an antiprotozoal agent and displays antimalarial, antiamoebic, and antileishmanial properties. It has a role as an antiprotozoal drug, an antimalarial and an antileishmanial agent. It is a member of isoquinolines, an aromatic ether and a pyridoisoquinoline. It derives from a hydride of an emetan.
SMILES: C(CO)C(C(=O)O)N
The molecule is an alpha-amino acid that is glycine substituted at the alpha-position by a 2-hydroxyethyl group. It has a role as a metabolite. It is a conjugate acid of a homoserinate.
SMILES: CC[C@H](C)C(=O)CC1CC1C/C=C\\C[C@H]([C@@H](CC)C(=O)O)O
The molecule is a class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is a conjugate acid of a ketomycolate type-3 (XIII').
SMILES: CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl
The molecule is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have S and R configuration, respectively. It is an enantiomer of a (2R,4S)-terconazole.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=O
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 9-oxononanoyl respectively. It has a role as a Papio hamadryas metabolite and a human metabolite. It is an aldehyde and a 1,2-diacyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid and a 9-oxononanoic acid.
SMILES: CN1C2=C(C(=O)N=C1N)NC=N2
The molecule is a 3-methylguanine that is 3,7-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. It is a tautomer of a 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one and a 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one.
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[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[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl. It is a conjugate acid of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-).
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C=CC(=C2)CC(C(=O)O)N)O)O
The molecule is a biphenyl compound comprising two tyrosine residues linked at carbon-3 of their benzene rings. It has a role as a biomarker. It is a member of biphenyls, a tyrosine derivative and a non-proteinogenic alpha-amino acid.
SMILES: C[C@H](C(=O)O)N
The molecule is the D-enantiomer of alanine. It has a role as a human metabolite, an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and an Escherichia coli metabolite. It is a D-alpha-amino acid and an alanine. It is a conjugate base of a D-alaninium. It is a conjugate acid of a D-alaninate. It is an enantiomer of a L-alanine. It is a tautomer of a D-alanine zwitterion.
SMILES: C/C=C(\\C)/CC/C=C(\\C)/C(=O)OCC(C)(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O
The molecule is a naphthoquinone isolated from Rhinacanthus nasutus and has been shown to exhibit antiviral activity. It has a role as a metabolite, an antiviral agent and an antineoplastic agent. It is a carboxylic ester, an enol, an enoate ester and a hydroxy-1,4-naphthoquinone.
SMILES: CCCCCC1C(O1)C/C=C\\CCCCCCCC(=O)[O-]
The molecule is a monounsaturated fatty acid anion that is the conjugate base of vernolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and an epoxyoctadecenoate. It is a conjugate base of a vernolic acid.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
The molecule is a purine ribonucleoside 5'-diphosphate resulting from the formal condensation of the hydroxy group at the 5' position of guanosine with pyrophosphoric acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and an uncoupling protein inhibitor. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of a GDP(2-).
SMILES: CC1=C(C=C(C=C1)C(=O)O)C
The molecule is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. It derives from a benzoic acid. It is a conjugate acid of a 3,4-dimethylbenzoate.
SMILES: CSCC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N
The molecule is a dipeptide composed of L-methionine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-methionine and a L-serine.
SMILES: CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C(=O)O)O
The molecule is a phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the C-11 methyl has been fully oxidised to a carboxy group. Further enzymatic oxidation product of 11-hydroxy-Delta(9)-tetrahydrocannabinol. It has a role as a human xenobiotic metabolite. It derives from a Delta(9)-tetrahydrocannabinol.
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)O)O
The molecule is n-Acetylneuraminic acid with alpha configuration at the anomeric centre. It has a role as an epitope. It derives from an alpha-neuraminic acid. It is a conjugate acid of a N-acetyl-alpha-neuraminate.
SMILES: C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)/CO
The molecule is a organophosphate oxoanion that is that is ATP(4-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major species at pH 7.3. It derives from an ATP(4-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-triphosphate.
SMILES: C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
The molecule is a beta-D-glucoside consisting of (S)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a beta-D-glucoside, a nitrile, a cyanogenic glycoside and a monosaccharide derivative. It derives from a (S)-prunasin.
SMILES: C1=CC(=CC=C1CCCCCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 19-(4-hydroxyphenyl)nonadecanoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoyl-AMP.
SMILES: CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C(=C/CC3=C(C=CC(=C3)C(=O)O)O)/C
The molecule is a meroterpenoid that is 4,4,7,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by a (3E)-5-(5-carboxy-2-hydroxyphenyl)-3-methylpent-3-en-1-yl moiety at position 8. It is isolated from the marine sponge Acanthodendrilla and exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has a role as a metabolite, a protein kinase inhibitor and an anti-inflammatory agent. It is a meroterpenoid, a carbobicyclic compound, a monohydroxybenzoic acid and a member of octahydronaphthalenes.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
The molecule is a D-galactopyranose having beta-configuration at the anomeric centre. It has a role as an epitope and a mouse metabolite. It is an enantiomer of a beta-L-galactose.
SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])[NH3+])O)O)O)O
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-amino-2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate acid of a 2-amino-2-deoxy-D-gluconate. It is a tautomer of a 2-amino-2-deoxy-D-gluconic acid.
SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)N
The molecule is a tetrapeptide composed of L-alanyl, L-asparagyl, L-aspartyl, and L-proline residues joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine, a L-aspartic acid and a L-proline.
SMILES: CCCCC/C=C\\CC1C(O1)CCCCCCCC(=O)[O-]
The molecule is a monounsaturated fatty acid anion that is the conjugate base of 9(10)-EpOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and an epoxyoctadecenoate. It is a conjugate base of a 9(10)-EpOME.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H](CC[C@@]7(C6=CC[C@H]5C4(C)C)C)[C@@H]8C[C@H](O[C@H]8OC)C=C(C)C)C)C)CO)O)O)O)O)O)O)O)O
The molecule is a triterpenoid saponin isolated from Sapindus mukorossi and has been shown to exhibit inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a trisaccharide derivative, a member of oxolanes, a triterpenoid saponin and a tirucallane triterpenoid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA(4-).
SMILES: CC1=C(C(CCC1=O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C
The molecule is a retinoid anion that is the conjugate base of all-trans-4-oxo-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-16-hydroxyretinoic acid.
SMILES: CCCCC/C=C\\CCC(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-dec-4-enoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-4-decenoic 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)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl phospho oligosaccharide that consists of a alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).
SMILES: C(COCCOCCN=[N+]=[N-])C(C(=O)NCCN(CC(=O)NCCN)CC(=O)NCCN)C(=O)NCCN(CC(=O)NCCN)CC(=O)NCCN
The molecule is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-[2-(2-azidoethoxy)ethoxy]ethyl substituent at C-2.
SMILES: C1CC(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)[O-]
The molecule is a peptide anion that is the conjugate base of pyroglutamylglutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a pyroglutamylglutamine.
SMILES: CN1[C@@H](CS[C@@H]1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O
The molecule is a pyochelin that has R-stereochemistry at the thioaminal centre; the diastereoisomer with S-stereochemistry at this centre is pyochelin II. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin II (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens.
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O
The molecule is a pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-carboxy substituents. It is found in the bark and other plant parts of several species of plants including Syzygium claviflorum. It exhibits anti-HIV, antimalarial, antineoplastic and anti-inflammatory properties. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an anti-HIV agent, an antimalarial, an anti-inflammatory agent, an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of a lupane.
SMILES: CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O
The molecule is an N-nitrosourea that is an antibiotic produced by Streptomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals. It has a role as an antineoplastic agent, an antimicrobial agent, a DNA synthesis inhibitor and a metabolite. It is a N-acylglucosamine and a member of N-nitrosoureas.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)OS(=O)(=O)O)O
The molecule is a UDP-N-acetyl-D-galactosamine 4-sulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine 4-sulfate(3-).
SMILES: C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O
The molecule is 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. It has a role as an antiemetic and a dopaminergic antagonist. It is a member of benzimidazoles and a heteroarylpiperidine.
SMILES: C1C=C(C=CC1O)CC(=O)C(=O)[O-]
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3,4-dihydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3,4-dihydro-4-hydroxyphenylpyruvic acid.
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]([C@H](OC3O)CO)O)O)CO)O)O)O)O)O
The molecule is a glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)O
The molecule is an N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as a herbicide and an agrochemical. It is a N-sulfonylurea, a member of 1,3,5-triazines and a thiophenecarboxylic acid.
SMILES: C1=CC(=CN=C1)/C=C/C2=CNC3=C2C=CC(=C3)F
The molecule is a fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. It has a role as an EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor. It is a fluoroindole, a member of pyridines and an olefinic compound.
SMILES: CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O
The molecule is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a hydroxy group. It is the primary (and long-lived) metabolite of ibogaine, the psychoactive indole alkaloid found in the African rainforest shrub Tabernanthe iboga. It has a role as a psychotropic drug, a serotonin uptake inhibitor, a NMDA receptor antagonist and a kappa-opioid receptor agonist. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a tertiary amino compound and a secondary amino compound. It derives from an ibogaine. It is a conjugate base of a noribogaine(1+).
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
The molecule is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It derives from an erythronolide A. It is a conjugate base of an erythromycin C(1+).
SMILES: C1C[N+]2(CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75)[O-]
The molecule is a tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of strychnine. It is a metabolite of strychnine. It has a role as a plant metabolite. It is an organic heteroheptacyclic compound, a monoterpenoid indole alkaloid and a tertiary amine oxide. It derives from a strychnine.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=C(C=C2)C(C)(C)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having a 4-O-[3-(4-tert-butylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
SMILES: CC(=CCC1=C(C=CC(=C1)C2=C(C=C(C(=C2O)OC)C3=CC=C(C=C3)O)OC)O)C
The molecule is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3 and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols.
SMILES: CC(=O)CCC(C(=O)[O-])N
The molecule is an alpha-amino-acid anion that is the conjugate base of 2-amino-5-oxohexanoic acid. It derives from a hexanoate. It is a conjugate base of a 2-amino-5-oxohexanoic acid.
SMILES: C1CNCCN1
The molecule is an azacycloalkane that consists of a six-membered ring containing two nitrogen atoms at opposite positions. It has a role as an anthelminthic drug. It is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of piperazines. It is a conjugate base of a piperazinium(2+).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O
The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3.
SMILES: C[NH2+]CC(=O)[O-]
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of sarcosine; major species at pH 7.3. It is a tautomer of a sarcosine.
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
The molecule is a triacyl lipopeptide that is N-palmitoyl-Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It has a role as a Toll-like receptor 2 agonist, a neuroprotective agent and an antineoplastic agent. It is a triacyl lipopeptide, a pentapeptide and a lipopeptide antibiotic.
SMILES: C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a steroid acid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a steroid acid, a monocarboxylic acid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. It is a conjugate acid of a 3beta-hydroxycholest-5-en-26-oate.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O
The molecule is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(F)-phosphate(2-).