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.


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.


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 .


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.


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  .


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.


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.


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.


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.


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 .


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 .


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  .


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+).


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-).


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 .


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.


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.


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-).


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.


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 .


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-)  .


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 .


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).


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.


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 .


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 .


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.


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.


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.


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 .


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.


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.


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.


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 .


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 .


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.


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.


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  .


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.


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.


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.


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 .


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 .


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 .


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+).


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 .


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  .


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.


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.


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.


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 .


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.


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-).


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.


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.


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.


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 .


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.


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  .


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 .


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.


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.


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 .


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 .


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 .


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.


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 .


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.


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.


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.


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  .


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.


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.


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  .


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.


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 .


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.


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  .


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 .


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.


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.


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.


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 .


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.


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 .


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 .


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 .


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.


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  .


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.


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.


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  .


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.


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 .


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 .


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.


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 .


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.


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.


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+).


The molecule <smiles>ClC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)O[C@@]7([C@](C5NC4=C1)([C@@]8(C([C@@]9%10O[C@@H]9[C@@H](O)[C@H](OC%10CC8)C(=C)C)CC7)C)C)O</smiles> <smiles>ClC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)O[C@@]7([C@](C5NC4=C1)([C@@]8(C([C@@]9%10O[C@@H]9[C@@H](O)[C@H](OC%10CC8)C(=C)C)CC7)C)C)O</smiles> is Rhizovarin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(OCCN)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)NC(=O)C[C@@H](C)O)O)C)O)O)O)O)O)N)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(OCCN)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)NC(=O)C[C@@H](C)O)O)C)O)O)O)O)O)N)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 16 and 18 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@H](C)CO)C</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C(C(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=[O+]C5=CC(=CC(=C5C=C4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3-, 3'- and 5'-positions. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a ternatin C5(2-).


The molecule <smiles>C(CCCCNC(/C=C/CCCCCCCC/C=C/C[C@@H](C)O)=O)([O-])=O</smiles> <smiles>C(CCCCNC(/C=C/CCCCCCCC/C=C/C[C@@H](C)O)=O)([O-])=O</smiles> is wortmanamide A(1-). It is also related to or classified as secondary alcohol  . It is also related to or classified as octaketide  .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN)O)O</smiles> is a phosphoethanolamine consisting of ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen. It has a role as a mouse metabolite. It is a member of nucleotide-(amino alcohol)s and a phosphoethanolamine. It is a conjugate acid of a CDP-ethanolamine(1-).


The molecule <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\\COP(=O)([O-])O[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is needed for the new reaction: trans,octacis-decaprenyl phosphate + 5-phospho-alpha-D-ribose 1-diphosphate = trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate + diphosphate It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@@H](C)CO</smiles> is N-[[(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]-N-methylcarbamic acid 1-naphthalenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylmannose consisting of alpha-D-galactopyranose and alpha-D-mannopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-galactose and an alpha-D-mannose.


The molecule <smiles>CC(C)([C@@H](C(=O)O)N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S[Hg]C3=CC=C(C=C3)C(=O)O</smiles> is an arylmercury compound consisting of benzylpenicillenic acid conjugated via its mercapto group to 4-carboxyphenylmercury. It is a monocarboxylic acid, an arylmercury compound and a benzylpenicillenic acid.


The molecule <smiles>CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C=CC)CO</smiles> <smiles>CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C=CC)CO</smiles> is LSM-14561. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)[C@]\\1(CCC2=C[C@@H](C[C@](/C=C/C[C@@](/C=C1)(C)O)(C)O)OC2=O)O</smiles> is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 8. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.


The molecule <smiles>N#CC=1C=CC=CC1CC(N)C(=O)O</smiles> <smiles>N#CC=1C=CC=CC1CC(N)C(=O)O</smiles> is 2-cyano-L-phenylalanine. It is also related to or classified as nitrile  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>O1C=2C(CC=C(C)C)=C(OC)C=C(OC)C2C=C[C@H]1C3=CC=CC=C3</smiles> <smiles>O1C=2C(CC=C(C)C)=C(OC)C=C(OC)C2C=C[C@H]1C3=CC=CC=C3</smiles> is Tephrowatsin B. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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 that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-fucopyranoside. It is an amino disaccharide, a member of acetamides, a beta-L-fucoside and a glucosamine oligosaccharide. It derives from a N-acetyl-alpha-D-glucosamine.


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]([C@@]4(C)C(=O)O)O)C)C</smiles> is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a carboxy group. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a zymosterol. It is a conjugate acid of a 4beta-methylzymosterol-4alpha-carboxylate.


The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-5-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1=C(C[C@H](C1(C)C)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid.


The molecule <smiles>O=C(NC1CCCC(C(=O)NC2=NC=C(Cl)C(=C2)C=3C=NN4C3CC(C)(C)C4)C1)C</smiles> <smiles>O=C(NC1CCCC(C(=O)NC2=NC=C(Cl)C(=C2)C=3C=NN4C3CC(C)(C)C4)C1)C</smiles> is aZD4573 is a potent and highly selective CDK9 inhibitor (IC50 of less than 4 nM) that enables transient target engagement for the treatment of hematologic malignancies. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C</smiles> is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted on the nitrogen (position 3) by a 4-chloro-5-(cyclopentyloxy)-2-fluorophenyl group, and at position 5 by an isopropylidene group. A protoporphyrinogen oxidase inhibitor, it is used as a pre- and post-emergence herbicide to control weeds in rice. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical and a herbicide. It is an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes and an oxazolidinone.


The molecule <smiles>O=C1OC(=C(C)C2=C1C=C3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> <smiles>O=C1OC(=C(C)C2=C1C=C3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> is Ochraceopone D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is a long-chain alkane consisting of an unbranched chain of 34 carbon atoms. It has a role as a plant metabolite.


The molecule <smiles>CC(=CCC1=C(C=C(C(=C1[O-])C(=O)/C=C/C2=CC=C(C=C2)O)O)OC)C</smiles> is a phenolate anion that is the conjugate base of xanthogalenol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthogalenol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>[2H]C([2H])(C(=O)O)C([2H])([2H])C(=O)O</smiles> is a deuterated compound that is succinic acid in which the four methylene hydrogens are replaced by deuterium. It is a deuterated compound, an alpha,omega-dicarboxylic acid and a C4-dicarboxylic acid.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(4S,7R,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <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](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a linear amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O1C([C@@H](O[C@@H]2OC([C@H](O)[C@H](O)C2O)C)[C@H](O)C(O[C@@H]3OC([C@@H](O)C(O)C3O)COC(=O)C)[C@@H]1OC=4C=C5OC(=CC(=O)C5=C(O)C4)C6=CC=C(OC)C=C6)CO[C@@H]7OC([C@@H](O)C(O)[C@H]7O)CO</smiles> <smiles>O1C([C@@H](O[C@@H]2OC([C@H](O)[C@H](O)C2O)C)[C@H](O)C(O[C@@H]3OC([C@@H](O)C(O)C3O)COC(=O)C)[C@@H]1OC=4C=C5OC(=CC(=O)C5=C(O)C4)C6=CC=C(OC)C=C6)CO[C@@H]7OC([C@@H](O)C(O)[C@H]7O)CO</smiles> is Acacetin 7-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O</smiles> is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a pratensein(1-).


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O</smiles> is an allergenic amino pentasaccharide which constitutes the minimal structural unit for eliciting sea squirt allergy in the skin of susceptible patients. It has a role as a carbohydrate allergen.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O</smiles> is a dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions; formally derived from anthraquinone by replacement of two hydrogen atoms by hydroxy groups It has a role as a dye.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9R)-6-[(2R)-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-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O</smiles> is a glucosylglycerol consisting of an alpha-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has a role as an osmolyte and a bacterial metabolite. It is a glucosylglycerol and an alpha-D-glucoside.


The molecule <smiles>O[C@H](C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O)=O</smiles> <smiles>O[C@H](C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O)=O</smiles> is 3R-HETE. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)O)C</smiles> is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 4-position. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid acid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.


The molecule <smiles>[H][C@]12CC[C@@H](C)[C@]([H])(CC[C@]3(C)CCC[C@@H](C)[C@@]3([H])C1)C2(C)C</smiles> <smiles>[H][C@]12CC[C@@H](C)[C@]([H])(CC[C@]3(C)CCC[C@@H](C)[C@@]3([H])C1)C2(C)C</smiles> is taxane. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>N([C@H](C(N[C@H](C(=O)[O-])CCC(=O)[O-])=O)CCC(=O)[O-])C(=O)C(CC(=O)[O-])(CC([O-])=O)O</smiles> <smiles>N([C@H](C(N[C@H](C(=O)[O-])CCC(=O)[O-])=O)CCC(=O)[O-])C(=O)C(CC(=O)[O-])(CC([O-])=O)O</smiles> is the conjugate base of beta-citryl-L-glutamyl-L-glutamic acid obtained from deprotonation of the carboxy groups; major species at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)O)C4=C5C=CC=CC5=NC4=O</smiles> is a member of the class of oxindoles resulting from formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 1H-indol-3-yl group, where the newly-formed double bond has E configuration. It has a role as a bacterial metabolite, an antibacterial agent and an antifungal agent. It is an olefinic compound, a member of oxindoles and a member of pyrroles. It derives from a proviolacein.


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a hexacosenoate that is the conjugate base of (9Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


The molecule <smiles>CC1=C(C(=C(C(=C1O)OC)OC)O)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)/CCC=C(C)C</smiles> is a ubiquinol in which the polyprenyl substituent is octaprenyl. It has a role as an antineoplastic agent. It is an ubiquinol and a polyprenylhydroquinone.


The molecule <smiles>CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C</smiles> <smiles>CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C</smiles> is sunitinib. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of immunomodulator . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of neuroprotective agent . It has the role of vascular endothelial growth factor receptor antagonist . Its functional parent is 3-methyleneoxindole .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as pyrroles .


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 (8R,9S)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2S)-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 .


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3</smiles> is an iminium ion obtained by dimethylation of the imino group of 4-{[4-(dimethylamino)phenyl](phenyl)methylene}cyclohexa-2,5-dien-1-imine. Used in the form of its chloride salt as a green-coloured dye. It has a role as a fluorochrome, an antibacterial drug and an antifungal drug.


The molecule <smiles>OC(=O)CCCCCCCC#CC#C/C=C\CCCC</smiles> <smiles>OC(=O)CCCCCCCC#CC#C/C=C\CCCC</smiles> is 13-Octadecene-9,11-diynoic acid, (Z)-. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O[C@@H](C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C3OOCC4=C3C[C@@H](O)C[C@@H]4O)[H])C)[H])C)CC(C)C</smiles> <smiles>O[C@@H](C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C3OOCC4=C3C[C@@H](O)C[C@@H]4O)[H])C)[H])C)CC(C)C</smiles> is (24R)-6,19-epidioxy-1,24-dihydroxy-6,19-dihydrovitamin D3 / (24R)-6,19-epidioxy-1,24-di hydroxy-6,19-dihydrocholecalciferol. It is also related to or classified as vitamin D .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylserine 36:2 that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine.


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)[C@@H](C)CC)COC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata that is ajugatakasin A in which both of the 2-methylbutenoate ester goups have been hydrogenated to the corresponding 2-methylbutanoates. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide and a spiro-epoxide.


The molecule <smiles>CC(=O)O[Pb](OC(=O)C)(OC(=O)C)OC(=O)C</smiles> is an acetate salt with formula Pb(OAc)4. It is used as a selective oxidising agent in organic synthesis. It has a role as an oxidising agent. It is an acetate salt and a lead molecular entity. It contains a lead(4+) and an acetate.


The molecule <smiles>O=C(NCCOC=1C(OC)=CC=CC1)C=2C=3C(N=C(O)C2)=CC=CC3</smiles> <smiles>O=C(NCCOC=1C(OC)=CC=CC1)C=2C=3C(N=C(O)C2)=CC=CC3</smiles> is N-[2-(2-Methoxyphenoxy)ethyl]-2-oxo-1H-quinoline-4-carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as quinolines .


The molecule <smiles>[C@@H]([C@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O</smiles> is a mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of L-mannaric acid. It is a conjugate base of a L-mannarate(1-). It is an enantiomer of a D-mannarate(2-).


The molecule <smiles>Cc1ccc(cc1)S(O)(=O)=O</smiles> <smiles>Cc1ccc(cc1)S(O)(=O)=O</smiles> is an arenesulfonic acid that is benzenesulfonic acid in which the hydrogen at position 4 is replaced by a methyl group. It is a conjugate acid of toluene-4-sulfonate . It is also related to or classified as toluenes , arenesulfonic acid .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO</smiles> is N-[[(8R,9R)-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 2-methylpropyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C(=O)CCCCC=CCC=CCC=CCC=CCC)C</smiles> <smiles>O(C(=O)CCCCC=CCC=CCC=CCC=CCC)C</smiles> is Stearidonic Acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


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)O)O)O)O)O)O</smiles> is a disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-L-fucopyranosyl group. It is a glycoside, an alpha-L-fucoside and a glycosylgalactose. It derives from a beta-D-galactose.


The molecule <smiles>[O-][As](=O)([O-])[O-].[Na+].[Na+].[Na+]</smiles> is an inorganic sodium salt composed from sodium cations and arsenate anions in a 3:1 ratio. It has a role as a poison, a nephrotoxin and a hepatic steatosis inducing agent. It contains an arsenate(3-).


The molecule <smiles>CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC</smiles> is a tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is a tertiary amino compound, an aromatic ether, a polyether and a nitrile.


The molecule <smiles>Oc1ccc(cc1)-c1c(Cl)cccc1Cl</smiles> <smiles>Oc1ccc(cc1)-c1c(Cl)cccc1Cl</smiles> is A member of the class of hydroxybiphenyls that is biphenyl-4-ol with chlorine atoms substituted at positions 2 and 6. It has the role of metabolite . Its functional parent is biphenyl-4-ol . It is also related to or classified as dichlorobenzene  . It is also related to or classified as hydroxybiphenyls  .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by beta-lactose. Its functional parent is beta-lactose . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@H](C)CO</smiles> is 3-(2,4-dimethoxyphenyl)-1-[[(8S,9R)-6-[(2R)-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-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC</smiles> is a macrocyclic lactone that is rapamycin in which the hydroxy group attached to the cyclohexyl moiety has been converted into the corresponding 2-hydroxyethyl ether. It is an immunosuppressant and antineoplastic agent. It has a role as an antineoplastic agent, an immunosuppressive agent, a mTOR inhibitor and an anticoronaviral agent. It is a primary alcohol, a secondary alcohol, an ether, a cyclic ketone, a cyclic acetal and a macrolide lactam. It derives from a member of sirolimus.


The molecule <smiles>C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C=C3)O)O)O)OC</smiles> is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a hydroxy group at position 7, a methoxy group at position 6 and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of catechols and a member of guaiacols.


The molecule <smiles>C/C=C\\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C</smiles> is a pyrrolizidine alkaloid isolated from the plant species of the genus Senecio. It has a role as a plant metabolite. It is a lactone, a pyrrolizidine alkaloid and a tertiary alcohol. It derives from a senecionan. It is a conjugate base of a senecionine(1+).


The molecule <smiles>COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C([O-])=O)=C1</smiles> <smiles>COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C([O-])=O)=C1</smiles> is A hydroxybenzoate that is the conjugate base of avenanthramide B, resulting from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as hydroxybenzoate , amidobenzoate .


The molecule <smiles>CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of diphosphate and carboxy groups of UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O</smiles> is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the penta-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme alpha-F420-3. It has a role as a coenzyme. It is a dialkyl phosphate anion, a ribitol phosphate, a member of pyrimidoquinolines and a tetracarboxylic acid anion. It is a conjugate base of a coenzyme alpha-F420-3. It is a conjugate acid of a coenzyme alpha-F420-3(6-).


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C=O)O)O)[NH3+])O)O)[NH3+]</smiles> is an organic cation obtained by protonation of all five free amino groups of 6'''-oxoneomycin C; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 6'''-oxoneomycin C.


The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(OCCN)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)O)NC(C)=O)O)N)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(OCCN)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)O)NC(C)=O)O)N)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 25 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin with a beta-D-galactosyl residue attached at position 3. Isolated from Artemisia capillaris, it exhibits hepatoprotective activity. It has a role as a hepatoprotective agent and a plant metabolite. It is a tetrahydroxyflavone, a monosaccharide derivative, a beta-D-galactoside and a quercetin O-glycoside.


The molecule <smiles>C[C@H](O)C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O</smiles> <smiles>C[C@H](O)C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O</smiles> is A N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(S)-lactoyl]-L-phenylalanine obtained from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]([C@H](C(=O)O)O)C(=O)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It is a dicarboxylic acid, a cinnamate ester, a tetraric acid derivative and a member of catechols. It derives from a meso-tartaric acid and a trans-caffeic acid.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C=2C(O)=CC=CC2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C=2C(O)=CC=CC2)CO</smiles> is beta-D-Glucopyranose, 1-O-[(2E)-3-(2-hydroxyphenyl)-1-oxo-2-propen-1-yl]-. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](C(=O)[C@@H](O[C@@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O</smiles> is a flavone C-glycoside that is luteolin attached to a disaccharide residue at position 6. It has been isolated from natural product Petrorhagia velutina and Zea mays and exhibits insecticidal and neuroprotective activities. It has a role as a plant metabolite, an insecticide and a neuroprotective agent. It is a flavone C-glycoside, a disaccharide derivative, a tetrahydroxyflavone and a secondary alpha-hydroxy ketone. It derives from a luteolin.


The molecule <smiles>CCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O</smiles> is a cholesteryl 6-O-acyl-beta-D-galactoside having hexanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a hexanoate ester.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)F)=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=C(C=C4)F)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-fluorobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 4-fluorobenzoate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A derivative of scyllo-inositol having a guanidino group in place of the 1-hydroxy group. Its functional parent is scyllo-inositol . It is also related to or classified as guanidines .


The molecule <smiles>CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC</smiles> <smiles>CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC</smiles> is the cation of ethyl nile blue. It is also related to or classified as organic cation , organic heterotetracyclic compound .


The molecule <smiles>C1[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](CO[C@@H]([C@@H]3O)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)O)C(=O)O)O)O)C(=O)O)O)O)O)O</smiles> is a tetrasaccharide consisting of alternating D-glucuronic acid and D-xylosyl residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1 It is a carbohydrate acid and a tetrasaccharide.


The molecule <smiles>C1C=C(N2[C@H]1CC2=O)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (5R)-carbapenem-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 1-carbapenem-3-carboxylic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)[NH3+])O)O)O</smiles> is an ammonium ion that is the conjugate acid of 2-amino-2-deoxy-D-glucopyranose. It has a role as a human metabolite. It is an ammonium ion derivative and a primary ammonium ion. It is a conjugate acid of a 2-amino-2-deoxy-D-glucopyranose.


The molecule <smiles>C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=S</smiles> is an isothiocyanate that is phenyl isothiocyanate in which the hydrogen at the para- position has been replaced by a 4-nitroanilinyl group. It has a role as a schistosomicide drug. It is a C-nitro compound, an isothiocyanate and a secondary amino compound. It derives from a diphenylamine.


The molecule <smiles>Clc1ncc[nH]1</smiles> <smiles>Clc1ncc[nH]1</smiles> is an imidazole compound having a chloro substituent at the 2-position. It is also related to or classified as imidazoles .


The molecule <smiles>CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1</smiles> <smiles>CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1</smiles> is an N-sulfonylurea that consists of 1-butylurea having a tosyl group attached at the 3-position. It has the role of hypoglycemic agent . It has the role of potassium channel blocker . It has the role of human metabolite . It has the role of insulin secretagogue . It is also related to or classified as N-sulfonylurea  .


The molecule <smiles>ClCC(=O)N1N=C(C(O)C1C2=CC=C(OC)C=C2)C=3C=4C(NC3)=CC=CC4</smiles> <smiles>ClCC(=O)N1N=C(C(O)C1C2=CC=C(OC)C=C2)C=3C=4C(NC3)=CC=CC4</smiles> is 1-(Chloroacetyl)-3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N</smiles> is a 1-(phosphoribosyl)imidazole that is 5-aminoimidazole in which the proton at position 1 has been replaced by a 5-phospho-beta-D-ribofuranosyl group. It has a role as a bacterial metabolite. It is a 1-(phosphoribosyl)imidazole and an aminoimidazole. It is a conjugate acid of a 5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8S,9R)-6-[(2R)-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-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Clc1cccc(Cl)c1-c1ccccc1</smiles> <smiles>Clc1cccc(Cl)c1-c1ccccc1</smiles> is A dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 2 is replaced by a phenyl group. It is also related to or classified as dichlorobenzene  . It is also related to or classified as dichlorobiphenyl .


The molecule <smiles>O(C1=CC(=CC(O)=C1)C)C</smiles> <smiles>O(C1=CC(=CC(O)=C1)C)C</smiles> is 3-Methoxy-5-methylphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylglucose consisting of beta-D-xylopyranose and beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.


The molecule <smiles>CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC)[O-]</smiles> is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin B. It is the major microspecies at pH 7.3. It is a conjugate base of a rubrofusarin B.


The molecule <smiles>CCC1=C(C(OC2=C1C=CC(=C2)OC(=O)C)(C)C)C3=CC=C(C=C3)OC(=O)C</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-(acetyloxy)phenyl group at position 3 respectively. It is a member of chromenes, an acetate ester and a diester.


The molecule <smiles>[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>[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 the anion of DY-782. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A straight-chain saturated fatty acid anion that is the conjugate base of melissic acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as ultra-long-chain fatty acid anion  .  It is also related to or classified as fatty acid anion 30:0  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@@H](C)CO</smiles> is N-[[(8R,9R)-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,1-dimethyl-6-indolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)O)OC(=O)CCCCCCCC=CCCCCCC</smiles> is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadec-9-enoyl It has a role as a Mycoplasma genitalium metabolite.


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C</smiles> is a steroid phosphate oxoanion obtained by deprotonation of the phosphate OH groups of dexamethasone phosphate. It is a conjugate base of a dexamethasone phosphate.


The molecule <smiles>Oc1ccc(cc1)-c1cc(Cl)ccc1Cl</smiles> <smiles>Oc1ccc(cc1)-c1cc(Cl)ccc1Cl</smiles> is 2,5-Dichloro-4'-biphenylol.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as biphenyls .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)C</smiles> is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and linoleoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a linoleic acid.


The molecule <smiles>IC1=CC(CC(N)C(O)=O)=CC(I)=C1OC2=CC=C(O)C=C2</smiles> <smiles>IC1=CC(CC(N)C(O)=O)=CC(I)=C1OC2=CC=C(O)C=C2</smiles> is 3,5-Diiodothyronine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H+].[H+].CC1=C2C=C(C=CC2=C3C=CC(=CC3=[N+]1CCCNCCNCCC[N+]4=C5C=C(C=CC5=C6C=CC(=CC6=C4C7=CC=CC=C7)N)N)N)N</smiles> is the cationic form of ethidium homodimer. It has a role as a fluorochrome. It derives from an ethidium.


The molecule <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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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)NC(=O)C)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a branched tridecasaccharide in which two alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man pentasaccharide units are linked (1->3) and (1->6) to the mannoose residue of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc trisaccharide chain. It has a role as an epitope. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino oligosaccharide.


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CCCC(C)CCCC(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</smiles> is a multi-methyl-branched fatty acyl-CoA that is the S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A. It is a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a 4,8,12-trimethyltridecanoyl-CoA(4-).


The molecule <smiles>C1=CC(=C(C=C1N)Cl)Cl</smiles> is a dichloroaniline having the two chloro-substituents at the 3- and 4-positions. It has a role as an epitope and a xenobiotic. It derives from a 1,2-dichlorobenzene.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O)O</smiles> is a TDP-sugar having beta-L-rhamnose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a TDP-beta-L-rhamnose(2-).


The molecule <smiles>C(CCCC(=O)O)CCCC(=O)OC1C(C(C(C(O1)CO)O)O)O</smiles> is a dicarboxylic acid monoester resulting from the formal condensation of the carboxy group of nonanedioic acid with the hydroxy group of hexopyranose. It has a role as a plant metabolite. It is a glycoside, an organic hydroxy compound and a dicarboxylic acid monoester. It derives from a nonanedioic acid.


The molecule <smiles>C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)CO</smiles> is a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.


The molecule <smiles>C1CSS[C@@H]1CCCCC(=O)O</smiles> is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has a role as a prosthetic group, a nutraceutical and a cofactor. It is a lipoic acid, a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a (R)-lipoate. It is an enantiomer of a (S)-lipoic acid.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain monounsaturated fatty acid that is hexacosanoic acid having a double bond at position 17 (the Z-isomer). It has a role as a human metabolite. It is a conjugate base of a (9Z)-hexacosenoic acid. It is a conjugate acid of a (17Z)-hexacosenoate.


The molecule <smiles>C[C@H](/C=C/[C@](C)(C(C)C)O)[C@H]1CCC2/C(/CCC[C@@]21C)=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C</smiles> <smiles>C[C@H](/C=C/[C@](C)(C(C)C)O)[C@H]1CCC2/C(/CCC[C@@]21C)=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C</smiles> is metabolite of vitamin D2. It  present in the circulation of humans, cows, and rats given pharmacologic doses of vitamin D2. It is also related to or classified as vitamin D .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylalanine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-phenylalanine(1-). It is a conjugate base of a N-oleoyl-L-phenylalanine.


The molecule <smiles>C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense. It has a role as a plant metabolite and a metabolite. It is a member of xanthones and a member of phenols.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a L-methioninate. It is a conjugate base of a S-adenosyl-L-methionine.


The molecule <smiles>O=C1OC(=C(C)C2=C1[C@H](OC)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> <smiles>O=C1OC(=C(C)C2=C1[C@H](OC)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> is Ochraceopone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt. It has a role as a fluorochrome. It contains a pyranine(3-). It derives from a hydride of a pyrene.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O</smiles> is a disaccharide consisting of beta-D-xylose and beta-D-glucose linked via a 1->2 glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.


The molecule <smiles>COC(=O)\C=C\C(O)=O</smiles> <smiles>COC(=O)\C=C\C(O)=O</smiles> is A dicarboxylic acid monoester resulting from the formal condensation of one of the carboxy groups of fumaric acid with methanol. Is is a metabolite of dimethyl fumarate and used for the the treatment of patients with relapsing multiple sclerosis (MS). It also induces the NFE2L2 (Nrf2) transcription factor by  binding to KEAP1. It has the role of antioxidant . It has the role of drug metabolite . It has the role of immunomodulator . Its functional parent is fumaric acid . It is also related to or classified as methyl ester  .  It is also related to or classified as enoate ester  . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-N-acetyl-D-mannosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-D-mannosamine.


The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N</smiles> is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It derives from a guanine.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A disaccharide that is D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-xylopyranosyl group. Its functional parent is alpha-D-xylose . Its functional parent is D-glucopyranose . It is also related to or classified as glycoside  . It is also related to or classified as glycosylglucose .


The molecule <smiles>C1CCN[C@@H](C1)C(=O)O</smiles> is the L-enantiomer of pipecolic acid. It is a metabolite of lysine. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a L-pipecolate. It is an enantiomer of a D-pipecolic acid. It is a tautomer of a L-pipecolic acid zwitterion.


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide that is beta-D-GlcpNAc-(1->6)-alpha-D-Manp in which the acetamidoglucopyranosyl moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. Its functional parent is beta-D-GlcpNAc-(1->6)-alpha-D-Manp . Its functional parent is alpha-L-Fucp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C12=CC=CC(=C1C([C@]3([C@](C[C@]4([C@@H](C([O-])=C(C([C@@]4(O)C3=O)=O)C(N)=O)[NH+](C)C)[H])([C@]2(C)O)[H])O)=O)O</smiles> <smiles>C12=CC=CC(=C1C([C@]3([C@](C[C@]4([C@@H](C([O-])=C(C([C@@]4(O)C3=O)=O)C(N)=O)[NH+](C)C)[H])([C@]2(C)O)[H])O)=O)O</smiles> is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxytetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as an 11a-hydroxytetracyline zwitterion  . It is also related to or classified as zwitterion  .


The molecule <smiles>C[C@]12CC[C@@](C[C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(/C(=C/NC=O)/C(=O)C5(C)C)C)C)(C)C(=O)O</smiles> is a pentacyclic triterpenoid with a rearranged oleanane skeleton isolated from the whole plants of Dysoxylum hainanense. It exhibits antibacterial activity against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a pentacyclic triterpenoid, an oxo monocarboxylic acid and a member of formamides.


The molecule <smiles>C1=CC(=CC(=C1O)Br)Br</smiles> <smiles>C1=CC(=CC(=C1O)Br)Br</smiles> is A bromophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by bromines. It has the role of marine metabolite .   It is also related to or classified as dibromobenzene  . It is also related to or classified as brominated flame retardant , bromophenol .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N</smiles> is a dipeptide composed of L-leucine and L-cysteine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-cysteine.


The molecule <smiles>CCCCCCCC/C=C\\CCCC(=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 (5Z)-tetradecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-tetradec-5-enoic acid. It is a conjugate acid of a (5Z)-tetradecenoyl-CoA(4-).


The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C</smiles> is a 3-oxo-5alpha-steroid that is 5alpha-dihydrotestosterone in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone sulfate(1-).


The molecule <smiles>CCC[C@@H]1[C@@H]2OC(=O)[C@@]2(NC1=O)[C@@H](O)C(C)C</smiles> <smiles>CCC[C@@H]1[C@@H]2OC(=O)[C@@]2(NC1=O)[C@@H](O)C(C)C</smiles> is A beta-lactone proteasome inhibitor derived from lactacystin. It has the role of proteasome inhibitor . Its functional parent is lactacystin . It is also related to or classified as lactam  . It is also related to or classified as beta-lactone .