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The molecule <smiles>C1C[C@@H](N[C@@H]1CC2=CC=C(C=C2)NC(=O)[C@@H]3CCC4=NC=CC(=O)N34)[C@@H](C5=CC=CC=C5)O</smiles> is a pyrrolopyrimidine obtained by formal condensation of the carboxy group of (6S)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid with the amino group of (R)-[(2R,5S)-5-(4-aminobenzyl)pyrrolidin-2-yl](phenyl)methanol. It is a beta3-adrenergic receptor agonist currently in clinical development for the treatment of patients with overactive bladder. It has a role as a beta-adrenergic agonist. It is a secondary alcohol, a member of pyrrolidines, a member of benzenes, a secondary carboxamide, a pyrrolopyrimidine and a secondary amine.
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The molecule <smiles>CCCCCCCCOC1=CC=C(C=C1)C(=O)N[C@H]2C[C@H]([C@H](NC(=O)[C@@H]3[C@H]([C@H](CN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)[C@@H](C)O)O)[C@@H]([C@H](C5=CC=C(C=C5)O)O)O)[C@@H](C)O)C)O)O)O</smiles> is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.
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The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CN=CC=C3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CN=CC=C3)[C@H](C)CO</smiles> is (8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
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The molecule <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@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC56C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC6=O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage; commonly known as lactamized sialyl 6-sulfo Lewis X ganglioside. It is a sialopentaosylceramide and an oligosaccharide sulfate. It contains a delta-lactam ring.
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The molecule <smiles>Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C</smiles> <smiles>Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C</smiles> is A member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6. It has the role of ferroptosis inhibitor . It has the role of geroprotector . It has the role of antioxidant . It has the role of food additive . Its functional parent is phenol . It is also related to or classified as phenols .
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The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (11Z)-octadecenoyl. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride and a diacylglycerol 36:2. It derives from a cis-vaccenic acid.
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The molecule <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)NC(=O)C)O)O)O)O)O</smiles> is an amino disaccharide consisting of beta-L-fucopyranose 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. It derives from a beta-L-fucose and a N-acetyl-beta-D-glucosamine.
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The molecule <smiles>C(CO[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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)N</smiles> is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an oligosaccharide derivative. It derives from a beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc.
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The molecule <smiles>CN1C=NC=C1C[C@@H](C(=O)[O-])[NH3+]</smiles> is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring; major species at pH 7.3. It is a L-histidine derivative, a non-proteinogenic L-alpha-amino acid and a zwitterion. It is a tautomer of a N(pros)-methyl-L-histidine.
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The molecule <smiles>O=C1OC(=O)C2CCCCC12</smiles> <smiles>O=C1OC(=O)C2CCCCC12</smiles> is A cyclic dicarboxylic anhydride that is the cyclic anhydride of hexahydrophthalic acid. It has the role of allergen . It is also related to or classified as cyclic dicarboxylic anhydride , tetrahydrofurandione .
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The molecule <smiles>CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O</smiles> <smiles>CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O</smiles> is A pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex and preventing religation of these 328 single strand breaks. It has the role of antineoplastic agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It is also related to or classified as pyranoindolizinoquinoline .
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The molecule <smiles>CCCCCCCC(=O)OC</smiles> <smiles>CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. It has the role of metabolite . It is also related to or classified as fatty acid methyl ester . It is also related to or classified as octanoate ester .
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The molecule <smiles>C/C=C\\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with formula C20H22N2O2, isolated from several plant species including Alstonia spatulata, Catharanthus roseus and Vinca major. It has a role as a plant metabolite. It is a methyl ester, a tertiary amino compound, an organic heteropentacyclic compound and a monoterpenoid indole alkaloid. It is a conjugate base of an akuammicine(1+).
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The molecule <smiles>CCCC/C=C/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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-octenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-octenoyl-CoA(4-).
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The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCC3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCC3)[C@H](C)CO</smiles> is (8S,9S)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
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The molecule <smiles>CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N</smiles> is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an amino group at position 2. It has a role as a carcinogenic agent.
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The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)CO)O)O)O)O)O</smiles> is a glucotriose consisting of two alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->3) and (1->2) glycosidic linkages. It is an oligosaccharide and a glucotriose. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
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The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and a hexadecanoic acid. It is a conjugate acid of a N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
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The molecule <smiles>C[C@@H]1C[C@H]2C(=O)NC([C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N2C1)C(C)C)C(C)C(=O)O)CC(=O)O)C(C(=O)O)O)CCCCN)C(C)C)NC(=O)[C@H](C(C)C(=O)O)NC(=O)/C=C/C=C\\CCC(C)C)C</smiles> is a homodetic cyclic peptide containing a 28-membered ring and consisting of 3-methyl-N-[(2E,4Z)-8-methylnona-2,4-dienoyl]-L-alpha-aspartyl, (2S)-2,3-diaminobutanoyl, D-valyl, L-lysyl, 3-hydroxy-L-alpha-aspartyl, L-alpha-aspartyl, glycyl, 3-methyl-D-alpha-aspartyl, L-valyl, and (4R)-methyl-L-proline joined in sequence and cyclised by condensation of the beta-amino group of the 2,3-diaminobutanoyl residue with the carboxy group of the 4-methylproline residue. It has a role as a bacterial metabolite, a member of calcium-dependent antibiotics and an antibacterial agent. It is a homodetic cyclic peptide and a lipopeptide.
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The molecule <smiles>N[C@@H](Cc1c[nH]c2cccc(O)c12)C(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]c2cccc(O)c12)C(O)=O</smiles> is an optically active form of 4-hydroxytryptophan having L-configuration. It is also related to or classified as 4-hydroxytryptophan . It is also related to or classified as L-tryptophan derivative , non-proteinogenic L-alpha-amino acid .
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The molecule <smiles>CCCCCC\C=C/CCCCCCC[C@@H](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> <smiles>CCCCCC\C=C/CCCCCCC[C@@H](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 an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z)-3-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
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The molecule <smiles>O1[C@](C[C@@H](O)[C@@H](O)C1C)(C2=C(O)C3=C(OC(C4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C(OC)C=C4)=CC3=O)C=C2O)[H]</smiles> <smiles>O1[C@](C[C@@H](O)[C@@H](O)C1C)(C2=C(O)C3=C(OC(C4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C(OC)C=C4)=CC3=O)C=C2O)[H]</smiles> is Torosaflavone B 3'-O-beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids .
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The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an anionic ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base, or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 42:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/24:0).
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The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C(C(=C34)O)[C@@H]8[C@H]([C@H](OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O</smiles> is a proanthocyanidin found in Cinnamomum cassia and Parameria laevigata. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.
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The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
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The molecule <smiles>OC(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12</smiles> <smiles>OC(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12</smiles> is the 5-isomer of FluorX. It has the role of fluorochrome . Its functional parent is fluorescin . It is also related to or classified as FluorX .
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The molecule <smiles>COC1=CC=CC=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O</smiles> is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid carrying additional hydroxy and (2-methoxyphenyl)diazenyl substituents at positions 4 and 3 respectively. The sodium salt is the biological stain 'acid red 4'. It is a naphthalenesulfonic acid, a member of azobenzenes, a member of naphthols and an aromatic ether. It is a conjugate acid of a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate.
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The molecule <smiles>C(=O)C(Cl)(Cl)Cl</smiles> is an organochlorine compound that consists of acetaldehyde where all the methyl hydrogens are replaced by chloro groups. It has a role as a mouse metabolite. It is an organochlorine compound and an aldehyde. It derives from an acetaldehyde.
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The molecule <smiles>CC1=C(C(CC[C@@H]1O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is an all-trans-4-hydroxyretinoic acid in which the 4-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (S)-all-trans-4-hydroxyretinoate.
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The molecule <smiles>Clc1ccc(Cl)c(c1)-c1ccccc1</smiles> <smiles>Clc1ccc(Cl)c(c1)-c1ccccc1</smiles> is A dichlorobiphenyl that is p-dichlorobenzene in which one of the hydrogens has been replaced by a phenyl group. It is also related to or classified as dichlorobenzene . It is also related to or classified as dichlorobiphenyl .
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The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent, an apoptosis inducer, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide and a member of phenols.
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The molecule <smiles>C[C@@]1(C2=C(C(=O)C3=C1C=CC=C3O)C(=O)[C@]4([C@@H](C2)[C@@H](C(=O)C(=C4O)C(=O)N)N(C)C)O)O</smiles> is the 12-dehydro derivative of tetracycline. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 12-dehydrotetracycline zwitterion.
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The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
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The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
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The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
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The molecule <smiles>C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N</smiles> is a purine nucleoside in which guanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It inhibits DNA synthesis and causes cell death. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It is a beta-D-arabinoside and a purine nucleoside.
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The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCC</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and (9Z,12Z)-hexadecadienoyl respectively. It has a role as a human metabolite. It derives from a (10Z,13Z,16Z)-docosatrienoic acid and a (9Z,12Z)-hexadecadienoic acid.
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The molecule <smiles>OC(=O)[C@H](CCCCCCCCCCCCCC)C(C(O)=O)=C</smiles> <smiles>OC(=O)[C@H](CCCCCCCCCCCCCC)C(C(O)=O)=C</smiles> is Ceriporic acid A. It is also related to or classified as long-chain fatty acid .
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The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from a heptadecanoic acid and an arachidonic acid. It is a tautomer of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
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The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O</smiles> is a tetrapeptide composed of L-aspartic acid, L-proline and two L-serine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-proline and a L-serine.
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The molecule <smiles>C1=CC(=C(C=C1O)S(=O)(=O)O)O</smiles> is a dihydroxybenzenesulfonic acid that is hydroquinone in which one of the phenyl hydrogens is substituted by a sulfonic acid group. It has a role as a metabolite. It is a dihydroxybenzenesulfonic acid and a member of hydroquinones. It derives from a hydroquinone.
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The molecule <smiles>OC(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12</smiles> <smiles>OC(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12</smiles> is the 6-isomer of FluorX. It has the role of fluorochrome . Its functional parent is fluorescin . It is also related to or classified as FluorX .
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The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@@H](O)[C@H](O[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@@H](O)[C@H](O[C@H](O)[C@@H]3O)CO</smiles> is A trisaccharide consisting of two alpha-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. Its functional parent is alpha-D-Glcp-(1->3)-alpha-D-Galp . Its functional parent is alpha-D-Glcp-(1->2)-alpha-D-Glcp . It is also related to or classified as trisaccharide .
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The molecule <smiles>COCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O</smiles> <smiles>COCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O</smiles> is 2-[(3S,6aS,8R,10aS)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound .
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The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O</smiles> is a derivative of puromycin lacking the O-methyl group on the tyrosyl residue. It is a conjugate base of an O-demethylpuromycin(1+).
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The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4F)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4F)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-fluorobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 2-fluorobenzoate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .
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The molecule <smiles>OC(=O)\C=C/C(O)=O</smiles> <smiles>OC(=O)\C=C/C(O)=O</smiles> is A butenedioic acid in which the double bond has cis- (Z)-configuration. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of algal metabolite . It is a conjugate acid of maleate . It is a conjugate acid of maleate(1-) . It is also related to or classified as butenedioic acid .
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The molecule <smiles>CC1=CC=CC=C1C(=O)O</smiles> is a methylbenzoic acid that is benzoic acid substituted by a methyl group at position 2. It has a role as a xenobiotic metabolite. It is a conjugate acid of an o-toluate.
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The molecule <smiles>C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N</smiles> is a 1,2-benzoxazole compound having a sulfamoylmethyl substituent at the 3-position. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of 1,2-benzoxazoles and a sulfonamide.
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The molecule <smiles>C/C=C/C=C\\C(=O)O</smiles> is one of four possible geometric isomers of sorbic acid, having cis- and trans-double bonds at positions 2 and 4 respectively.
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The molecule <smiles>O1C(CN2C=3C(C(=O)C2=O)=CC(OCC)=CC3)COC=4C1=CC=CC4</smiles> <smiles>O1C(CN2C=3C(C(=O)C2=O)=CC(OCC)=CC3)COC=4C1=CC=CC4</smiles> is 1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-5-ethoxy-isatin. It has the role of anticoronaviral agent . It is also related to or classified as benzodioxine .
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The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-icosenoyl-sn-glycero-3-phosphocholine in which the the double bond of the icosenoyl group is at the 11-12 position and has Z configuration.
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The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=C/C(=N\\C(=O)N)/N(C2=O)C)O)O)O)C(=O)O)N)O.[Fe]</smiles> is an iron(III) hydroxamate in which desferrialbomycin delta2(3-) is complexed to iron(III). It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It contains a desferrialbomycin delta2(3-).
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The molecule <smiles>CCCCCCCCCCCCCCCCSC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC</smiles> is a member of the class of 1-thio-sn-glycero-3-phosphocholines that is (2S)-2-amino-3-sulfanylpropyl 2-(trimethylazaniumyl)ethyl phosphate in which the amino group is subsituted by a palmitoyl group and the thiol is substituted by a palmityl group. It is a reversible inhibitor of secretory phospholipase A2. It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor.
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The molecule <smiles>C1[C@H]([C@@H]([C@H](C1=O)C/C=C\\CCCC(=O)[O-])/C=C/[C@H](CCCCCO)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E2(1-). It is a conjugate base of a 20-hydroxyprostaglandin E2.
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The molecule <smiles>CC(COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-hydroxypropyl dihydrogen phosphate; major species at pH 7.3. It is a conjugate base of a 2-hydroxypropyl dihydrogen phosphate.
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The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->6)-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino heptasaccharide .
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The molecule <smiles>C([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O</smiles> is a lyxonic acid that has L-configuration. It has a role as a human urinary metabolite and a rat metabolite. It is a conjugate acid of a L-lyxonate. It is an enantiomer of a D-lyxonic acid.
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The molecule <smiles>O(C[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O</smiles> <smiles>O(C[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O</smiles> is A CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as tetradecanoyl. It has the role of Mycoplasma genitalium metabolite . Its functional parent is tetradecanoic acid . It is also related to or classified as CDP-diacylglycerol .
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The molecule <smiles>OC(=O)C(O)=O</smiles> <smiles>OC(=O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2. It has the role of plant metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of oxalate . It is a conjugate acid of oxalate(1-) . It is also related to or classified as alpha,omega-dicarboxylic acid .
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The molecule <smiles>C1(C(C(C1(F)F)(F)F)(F)F)(F)F</smiles> is a fluorocarbon that is cyclobutane in which all eight hydrogens are replaced by fluorines. It has a role as a member of food packaging gas and a food propellant. It derives from a hydride of a cyclobutane.
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The molecule <smiles>CC1CC2=C(C(=CC=C2)O)C(=O)O1</smiles> is an isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively. It derives from an isocoumarin.
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The molecule <smiles>[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C</smiles> <smiles>[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C</smiles> is DY-782. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .
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The molecule <smiles>COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C</smiles> <smiles>COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C</smiles> is tetracenomycin D3 methyl ester. Its functional parent is tetracenomycin D3 . It is also related to or classified as methyl ester . It is also related to or classified as tetracenecarboxylate ester , tetracenequinones .
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The molecule <smiles>O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O)OC[C@@H](O)[C@@H]1O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O)OC[C@@H](O)[C@@H]1O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of a beta-D-glucopyranose residue and two beta-D-xylopyranose residues joined in sequence by (1->2) glycosidic bonds. Its functional parent is beta-D-Glcp-(1->2)-beta-D-Xylp . It is also related to or classified as trisaccharide .
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The molecule <smiles>CC(C)CCCC(C)COS(=O)(=O)O</smiles> is an alkyl sulfate that is the sulfuric ester of 2,6-dimethylheptan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from a 2,6-dimethylheptan-1-ol. It is a conjugate acid of a 2,6-dimethylheptyl sulfate.
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The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
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The molecule <smiles>CC(C)C(=O)CC(=O)O</smiles> is a branched-chain fatty acid that is 4-methylpentanoic acid carrying an oxo substituent at C-3. It is a branched-chain fatty acid and a 3-oxo fatty acid. It derives from a valeric acid. It is a conjugate acid of a 4-methyl-3-oxopentanoate.
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The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)CCl)NC(=O)CCC(=O)OC</smiles> is a tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Val by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is an alpha-chloroketone, a tripeptide and a methyl ester. It derives from a succinic acid.
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The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside resulting from the formal condensation of 1-hydroxy group of beta-D-glucopyranose with the carboxy group of indole-3-butyric acid. It is a beta-D-glucoside, a monosaccharide derivative, an indolyl carbohydrate and an indolyl carboxylate ester. It derives from an indole-3-butyric acid.
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The molecule <smiles>[C@@H]1([C@H](O)[C@H](O)[C@H](O1)CO)N2C=NC(=C2N)C(N[C@H](C(=O)[O-])CC(=O)[O-])=O</smiles> <smiles>[C@@H]1([C@H](O)[C@H](O)[C@H](O1)CO)N2C=NC(=C2N)C(N[C@H](C(=O)[O-])CC(=O)[O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of SAICAr; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
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The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4[C@H]5CC(=O)OC5)O)C)O)O</smiles> is a hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It is a 3beta-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a digoxigenin.
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The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CCC=C(C)C</smiles> is a geometric isomer of ubiquinone-10 in which the double bonds at positions 2, 10 and 26 are in the Z conformation. It is a member of ubiquinones and a member of 1,4-benzoquinones.
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The molecule <smiles>C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I</smiles> <smiles>C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I</smiles> is the N-methylglucamine salt of amidotrizoic acid. Both the sodium and the meglumine salts of amidotrizoic acid have been widely used as water-soluble radioopaque media in diagnostic radiography. The use of a mixture of the two salts is often preferred, as adverse effects can be reduced. It has the role of radioopaque medium . It is also related to or classified as monocarboxylic acid anion .
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The molecule <smiles>CCOCCCOC(=O)C</smiles> is an acetate ester that is propyl acetate substituted by an ethoxy group at position 3. It is an acetate ester and an ether.
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The molecule <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(\C=C\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](O[C@H](C#N)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(\C=C\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](O[C@H](C#N)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. Its functional parent is trans-cinnamic acid . It is also related to or classified as nitrile . It is also related to or classified as anthemis glycoside , O-acyl carbohydrate , disaccharide derivative .
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The molecule <smiles>CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C31H43NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite, an analgesic and an antiinfective agent. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a benzoate ester, a tertiary alcohol, a tertiary amino compound and a tetrol. It derives from a hydride of an aconitane.
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The molecule <smiles>Nc1cc(Cl)ccc1Cl</smiles> <smiles>Nc1cc(Cl)ccc1Cl</smiles> is A dichloroaniline carrying chloro groups at positions 2 and 5. Its functional parent is 1,4-dichlorobenzene . It is also related to or classified as dichloroaniline .
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The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc(O)ccc1O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1cc(O)ccc1O</smiles> is A polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group. It is also related to or classified as terpenoid . It is also related to or classified as polyprenylhydroquinone .
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The molecule <smiles>C(CCCCC(=O)O)CCCCO</smiles> is a 10-carbon, omega-hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects. It is an omega-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 10-hydroxycaprate.
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The molecule <smiles>CCC(C1=CC=CC=C1)[NH3+]</smiles> is a primary ammonium ion that is the conjugate acid of 1-phenylpropan-1-amine, obtained from the protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of a 1-phenylpropan-1-amine.
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The molecule <smiles>CCCCCCCCCC(=O)OCCC</smiles> is a decanoate ester obtained by the formal condensation of carboxy group of decanoic acid with propanol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a decanoic acid and a propan-1-ol.
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The molecule <smiles>CC1=C(O)C(CO)=C(CO)C=N1</smiles> <smiles>CC1=C(O)C(CO)=C(CO)C=N1</smiles> is A hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has the role of cofactor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as methylpyridines , vitamin B6 , monohydroxypyridine , hydroxymethylpyridine .
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The molecule <smiles>CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCCCCO[N+](=O)[O-]</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of flurbiprofen with the free hydroxy group of 4-(nitrooxy)butanol. It is a non-steroidal anti-inflammatory agent showing inhibitory effects against the cyclooxygenases COX1 and COX2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a vasodilator agent. It is an organofluorine compound, a member of biphenyls, a carboxylic ester and a nitrate ester. It derives from a flurbiprofen.
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The molecule <smiles>N=1C=C(N=C2C1N=C(NC2=O)N)C(O)=O</smiles> <smiles>N=1C=C(N=C2C1N=C(NC2=O)N)C(O)=O</smiles> is 2-Amino-4-hydroxy-6-pteridinecarboxylic acid. Its functional parent is alpha-amino acid . It is a conjugate acid of 2-amino-4-oxo-6-pteridinecarboxylate(1-) . It is also related to or classified as organonitrogen compound , organooxygen compound .
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The molecule <smiles>O=C(C1=C(NC(=C1)C2=CC=CC=C2)N3CCCC3)C</smiles> <smiles>O=C(C1=C(NC(=C1)C2=CC=CC=C2)N3CCCC3)C</smiles> is 1-(5-Phenyl-2-pyrrolidin-1-yl-1H-pyrrol-3-yl)ethanone. It has the role of anticoronaviral agent . It is also related to or classified as pyrroles .
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The molecule <smiles>O(C1C(C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O)(C)C)C)[H])(CC3)C)C)CC2)C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO</smiles> <smiles>O(C1C(C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O)(C)C)C)[H])(CC3)C)C)CC2)C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO</smiles> is Momorcharaside A. It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin .
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The molecule <smiles>CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1</smiles> is a tripeptide that is L-leucyl-L-leucyl-L-leucine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivative. It has a role as a proteasome inhibitor. It is a tripeptide, an amino aldehyde and a carbamate ester.
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The molecule <smiles>CSCCC(N)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC(O)=O)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NCC(O)=O</smiles> <smiles>CSCCC(N)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC(O)=O)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NCC(O)=O</smiles> is Rac1 Inhibitor W56. It has the role of EC 3.6.5.2 (small monomeric GTPase) inhibitor . It is also related to or classified as polypeptide .
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The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=CC=C1)N)O</smiles> is a tripeptide composed of L-phenylalanine, L-arginine, and L-threonine joined in sequence by peptide linkages. It derives from a L-phenylalanine, a L-arginine and a L-threonine.
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The molecule <smiles>C/C=C/1\\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O</smiles> is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 4-hydroxyphenethyl ester (the 2S,3E,4S stereoisomer). An important phenolic compound present in olive cultivars. It has a role as a plant metabolite and an antineoplastic agent. It is a secoiridoid glycoside, a methyl ester, a diester, a member of pyrans, a member of phenols and a beta-D-glucoside.
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The molecule <smiles>CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O</smiles> <smiles>CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O</smiles> is l-Cysteine substituted at nitrogen by an acetyl group and at sulfur by a substituted-lactam carbonyl group. It is also related to or classified as lactam . It is also related to or classified as S-substituted L-cysteine .
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The molecule <smiles>CC(=O)C(=O)[C@H](COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of (S)-4-hydroxy-2,3-pentanedione-5-yl phosphate. Major structure at pH 7.3. It is a conjugate base of a (2S)-2-hydroxy-3,4-diketopentyl phosphate.
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The molecule <smiles>OC(=O)CCCCCCCCC(O)=O</smiles> <smiles>OC(=O)CCCCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,8-dicarboxy derivative of octane. It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of sebacate . It is a conjugate acid of sebacate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .
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The molecule <smiles>CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-14548. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle .
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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](C4C(=O)[O-])O)C)C</smiles> is a steroid acid anion that is the conjugate base of 4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-carboxyzymosterol.
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The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino hexasaccharide consisting of a sequence of two N-acetyl-alpha-neuraminic acid residues, a beta-D-galactose residue, an N-acetyl-beta-D-galactosamine residue, a further beta-D-galactose residue abd a beta-D-glucose residue linked in sequence (2->8), (2->3), (1->3), (1->4) and (1->4). The oligosaccharide of ganglioside GD1c. It is also related to or classified as amino hexasaccharide .
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The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCC</smiles> is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of octan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from an octan-1-ol.
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The molecule <smiles>C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is the nucleotide-sugar oxoanion that is the dianion formed from dTDP-4-dehydro-beta-L-rhamnose by loss of two protons from its diphospho group. Intermediate in dTDP-rhamnose biosynthesis. It is a conjugate base of a dTDP-4-dehydro-beta-L-rhamnose.
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The molecule <smiles>C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4</smiles> is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It is a member of 1-benzothiophenes, a member of piperidines and a tertiary amino compound. It is a conjugate base of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).
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