The molecule <smiles>CC(C)CCCCCCCCCCCC(=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 methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopentadecanoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an isopentadecanoic acid. It is a conjugate acid of an isopentadecanoyl-CoA(4-).


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


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</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 (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA(4-).


The molecule <smiles>C(CN)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of a D-mannosyl residue alpha-linked to a 3-aminopropyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl unit linked (1->6). It is a mannooligosaccharide derivative and a glycoside.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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 acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z)-tetradecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It derives from a (7Z)-3-oxohexadecenoyl-CoA(4-). It is a conjugate base of a (5Z)-tetradecenoyl-CoA.


The molecule <smiles>Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1</smiles> <smiles>Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1</smiles> is A triamino-1,3,5-triazine compound having allylamino substituents at the 2- and 4-positions and a 4-(bis(p-fluorophenyl)methyl)-1-piperazinyl group at the 6-position. It has the role of central nervous system stimulant . It is also related to or classified as piperazines , triamino-1,3,5-triazine .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O</smiles> is an amino trisaccharide that is the carbohydrate portion of ganglioside GM3. It comprises a linear sequence of alpha-N-acetylneuraminyl, beta-D-galactosyl and beta-D-glucose residues linked (2->3) and (1->4). It has a role as an epitope and a mammalian metabolite.


The molecule <smiles>CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C.OS(=O)(=O)O</smiles> is an organic sulfate salt obtained by combining vorapaxar with one molar equivalent of sulfuric acid. A protease-activated receptor-1 antagonist used for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has a role as a cardiovascular drug, a platelet aggregation inhibitor and a protease-activated receptor-1 antagonist. It contains a vorapaxar(1+).


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C</smiles> is 5,6beta-epoxy-5beta-cholestan-3beta-ol It is a 3beta-hydroxy steroid, an oxysterol and an epoxy steroid. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>O=C1OC2=C3C(C(=O)C4=C(C3=C1C(=O)C5=C(O)C=C(O)C=C5C)C=C(O)C=C4OC)=C(O)C=C2C</smiles> <smiles>O=C1OC2=C3C(C(=O)C4=C(C3=C1C(=O)C5=C(O)C=C(O)C=C5C)C=C(O)C=C4OC)=C(O)C=C2C</smiles> is Aspergiolide B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC([C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C)C(O)=O)C)C)C)C)C)C)C)CCCCCCCCCCCCCCCCC</smiles> <smiles>OC([C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C)C(O)=O)C)C)C)C)C)C)C)CCCCCCCCCCCCCCCCC</smiles> is Hydroxyphthioceranic acid (C42). It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CSSC</smiles> is an organic disulfide that is methane in which one of the hydrogens has been replaced by a methyldisulfanyl group. It has a role as a xenobiotic metabolite.


The molecule <smiles>CN(C1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N)C(=O)OC</smiles> is a carbamate ester that is the methyl ester of {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}methylcarbamic acid. It is used for treatment of chronic thromboembolic pulmonary hypertension and pulmonary arterial hypertension It has a role as a soluble guanylate cyclase activator and an antihypertensive agent. It is a pyrazolopyridine, an aminopyrimidine, an organofluorine compound and a carbamate ester.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. 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)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O</smiles> is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone, a member of flavonols and a monosaccharide derivative.


The molecule <smiles>CN1[C@@H](CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(C[C@H](C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)(C(=O)N6)O)C(=O)N[C@H](C1=CC=C(C=C1)O)C(=O)O</smiles> is a heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 3-hydroxy-2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organochlorine compound, a heterodetic cyclic peptide, a cyclic ether, a member of indoles and a polyphenol.


The molecule <smiles>C1=C(NC(=N1)CC[C@@H](C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])[NH3+]</smiles> is a 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion arising from transfer of two protons from the carboxy to the amino groups of 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine. It is a tautomer of a 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine.


The molecule <smiles>C=1(C(=CC(=CC1O)CCCCC)O)[C@H]2[C@](CCC(=C2)CO)([H])C(C)=C</smiles> <smiles>C=1(C(=CC(=CC1O)CCCCC)O)[C@H]2[C@](CCC(=C2)CO)([H])C(C)=C</smiles> is A hydroxy-cannabidiol that is cannabidiol in which the methyl group that is attached to the double bond of the cyclohexene ring has been oxidised to the corresponding hydroxymethyl group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP2C19. It has the role of human xenobiotic metabolite .  It is also related to or classified as primary alcohol  . It is also related to or classified as hydroxy-cannabidiol , resorcinols , olefinic compound .


The molecule <smiles>C1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)OC3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O</smiles> <smiles>C1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)OC3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O</smiles> is any branched trisaccharide consisting of D-galactopyranose having an L-fucosyl residue at the 2-position and a D-galactosyl residue at the 3-position. It is also related to or classified as trisaccharide .


The molecule <smiles>CCC1=CC(=CC=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is ethylbenzene substituted by a sulfooxy group at position 3. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of benzenes.


The molecule <smiles>C=1(C(=CC(=CC1O)CC(CCC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C</smiles> <smiles>C=1(C(=CC(=CC1O)CC(CCC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C</smiles> is A hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 2 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced by CYP3A. It has the role of human xenobiotic metabolite .   It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy-cannabidiol , resorcinols , olefinic compound .


The molecule <smiles>P(OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)(=O)(O)O</smiles> <smiles>P(OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)(=O)(O)O</smiles> is A disaccharide phosphate consisting of 6-O-phosphono-alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-mannose 6-phosphate . Its functional parent is alpha-D-Manp-(1->2)-D-Manp . It is also related to or classified as disaccharide phosphate .


The molecule <smiles>CC(C)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)CN3CCOCC3</smiles> <smiles>CC(C)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)CN3CCOCC3</smiles> is N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-(4-morpholinyl)-N-propan-2-ylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CO\C=C(\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1</smiles> <smiles>CO\C=C(\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1</smiles> is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine  skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 2-methoxy-1-(methoxycarbonyl)vinyl substituent, also at C-2. An inhibitor of mitochondrial respiration by blocking electron transfer between cytochromes b and c1, it is used widely as a fungicide in agriculture. It has the role of quinone outside inhibitor . It has the role of xenobiotic . It has the role of mitochondrial cytochrome-bc1 complex inhibitor . It has the role of environmental contaminant . It has the role of antifungal agrochemical . It is also related to or classified as nitrile  . It is also related to or classified as enol ether  .   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 aryloxypyrimidine , methoxyacrylate strobilurin antifungal agent .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC(=O)CCl</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-chloroacetyl-L-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3.


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


The molecule <smiles>CCC(CC)[C@@H](C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4</smiles> is an N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (S)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. It is an enantiomer of a (R)-talarozole.


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)C</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)C</smiles> is 2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of 3-amino-L-alanine. It is a conjugate acid of a 3-amino-L-alanine and a 3-amino-L-alanine zwitterion. It is a tautomer of a 3-ammonio-L-alanine.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as octadecanoyl and penttadecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It derives from an octadecanoic acid and a pentadecanoic acid.


The molecule <smiles>N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is the pyranose form of D-galactosamine. It has the role of toxin . Its functional parent is D-galactopyranose . It is also related to or classified as D-galactosamine , primary amino compound .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N</smiles> is an AMP-sugar in which the 2'-hydroxy group of AMP carries a 5-phospho-beta-D-ribosyl substituent. Monomer unit of poly(ADP-Rib) [poly(adenosine diphosphate ribose)].


The molecule <smiles>C(CC(=O)[O-])CS</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-sulfanylbutanoic acid. The major species at pH7.3. It is a conjugate base of a 4-sulfanylbutanoic acid.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. 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(=O)[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is the steroid acid anion formed by proton loss from the carboxy group of 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid; major micro-species at pH 7.3. It is a conjugate base of a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid.


The molecule <smiles>[H+].CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.CS(=O)(=O)[O-]</smiles> is a methanesulfonate salt. It has a role as an iron chelator and an antidote. It contains a desferrioxamine B.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H]([C@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H]([C@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)[H])C</smiles> is A bile acid taurine conjugate derived from beta-muricholic acid. It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is beta-muricholic acid . It is a conjugate acid of tauro-beta-muricholate .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as bile acid taurine conjugate , 6beta-hydroxy steroid .


The molecule <smiles>O=C1[C@@]23C(=O)NC([C@@H]2C(C)=C([C@H]([C@@H]3C=CC[C@@H](C[C@H]([C@@H](C1)O)O)C)O)C)CC=4C5=C(C=CC=C5)NC4</smiles> <smiles>O=C1[C@@]23C(=O)NC([C@@H]2C(C)=C([C@H]([C@@H]3C=CC[C@@H](C[C@H]([C@@H](C1)O)O)C)O)C)CC=4C5=C(C=CC=C5)NC4</smiles> is Cytochalasin Y. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-dATP. It is a conjugate acid of a 2-hydroxy-dATP(4-).


The molecule <smiles>C1=CC(=CC(=C1)O)CCN</smiles> is a primary amino compound that is 2-phenylethanamine substituted by a hydroxy group at position 3. It has a role as a human urinary metabolite and a neurotransmitter. It is a member of tyramines and a primary amino compound. It is a conjugate base of a m-tyraminium.


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([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)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([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C</smiles> is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is a D-fructofuranose 1,6-bisphosphate(4-) that is the conjugate base of beta-D-fructofuranose 1,6-bisphosphate. It derives from a beta-D-fructofuranose. It is a conjugate base of a beta-D-fructofuranose 1,6-bisphosphate.


The molecule <smiles>C1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)[NH3+])O</smiles> <smiles>C1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)[NH3+])O</smiles> is A primary ammonium ion resulting from the protonation of the amino group of 2-amino-2-deoxy-D-galactopyranose. Major species at pH 7.3. It is a conjugate acid of 2-amino-2-deoxy-D-galactopyranose . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CCCCCCCC/C=C\\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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E,5Z)-tetradecadienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a (3E,5Z)-dienoyl-CoA(4-). It is a conjugate base of a (3E,5Z)-tetradecadienoyl-CoA.


The molecule <smiles>CC(C(C)O)C(=O)OCC1=CC=CC=C1</smiles> is a fatty acid ester obtained by the formal condensation of hydroxy group of benzyl alcohol with the carboxy group of 3-hydroxy-2-methylbutanoic acid. It is a benzyl ester and a fatty acid ester. It derives from a 3-hydroxy-2-methylbutanoic acid.


The molecule <smiles>C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl</smiles> is a monocarboxylic acid that is the carboxymethyl ester of diclofenac. A non-steroidal anti-inflammatory drug related to diclofenac, it is used in the management of osteoarthritis, rheumatoid arthritis, and ankylosing spondylitis. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a monocarboxylic acid, a carboxylic ester, a secondary amino compound, an amino acid and a dichlorobenzene. It derives from a diclofenac.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC1[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[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)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)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[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)NC(=O)C)OCCCCCCCCCCCCCCCC</smiles> is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched undecasaccharide alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an anionic phospholipid that is the conjugate base of 2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is an anionic phospholipid and a 2,3-bis-O-phytanyl-sn-glycerol 1-phospholipid anion. It is a conjugate base of a 2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxyicosanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyicosanoyl-CoA.


The molecule <smiles>C(#N)[Te]</smiles> is a hydracid and a one-carbon compound. It is a conjugate acid of a tellurocyanate. It is a tautomer of an isotellurocyanic acid.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)[NH+]=C(N)N)O)[NH3+]</smiles> is dication of 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol arising from protonation of the amino and guanidino groups; major species at pH 7.3. It is a guanidinium ion and an organic cation. It is a conjugate acid of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol.


The molecule <smiles>C(CCNO)C[C@@H](C(=O)O)N</smiles> is the N(6)-hydroxy derivative of L-lysine. It is a hydroxy-L-lysine and a N-hydroxy-alpha-amino-acid. It is a tautomer of a N(6)-hydroxy-L-lysine zwitterion.


The molecule <smiles>O(C(=O)N[C@H](CCCNC(OCC1=CC=CC=C1)=O)C(O)=O)CC2=CC=CC=C2</smiles> <smiles>O(C(=O)N[C@H](CCCNC(OCC1=CC=CC=C1)=O)C(O)=O)CC2=CC=CC=C2</smiles> is N,n'-dicarbobenzyloxy-l-ornithine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-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>C([C@H]([C@@H](C(=O)[O-])[NH3+])O)O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-hydroxy-L-threonine; major species at pH 7.3. It is a tautomer of a 4-hydroxy-L-threonine.


The molecule <smiles>C=1C=C2C(=CC1)NC=C2C[C@@H](C(C(C)C)=O)O</smiles> <smiles>C=1C=C2C(=CC1)NC=C2C[C@@H](C(C(C)C)=O)O</smiles> is xenocyloin A. It is also related to or classified as xenocyloin  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>C1=CC(=CC=C1CC=O)O</smiles> is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.


The molecule <smiles>C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C1)C=C</smiles> is a pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding carboxylic acid. It is a pimarane diterpenoid and a monocarboxylic acid. It is a conjugate acid of a 9beta-pimara-7,15-dien-19-oate.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(8S,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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CNCC1=C(C(=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a monosaccharide derivative that is 1,4-dihydroxybenzene substituted by a (methylamino)methyl group at position 6 and a beta-D-glucopyranosyloxy residue at position 2. Isolated from Anagallis monelli, it exhibits antimutagenic and antioxidant activities. It has a role as a metabolite, an antimutagen and an antioxidant. It is a member of hydroquinones, a beta-D-glucoside, a monosaccharide derivative and a secondary amino compound.


The molecule <smiles>CN1C(=O)[C@]2(C3=C(C4=C5CC[N+](C5=CC(=C4O2)O)(C)C)C(=O)C6=C(C3=O)C(=CN6)CCN)N(C1=O)C</smiles> is an alkaloid isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase.


The molecule <smiles>O1[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> is A glucotriose consisting of two alpha-D-glucose residues and a beta-D-glucose at the reducing end joined in sequence  by (1->4) glycosidic linkages. It is also related to or classified as D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-beta-D-Glcp  . It is also related to or classified as glucotriose .


The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)(O)O</smiles> <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)(O)O</smiles> is A leukotriene anion that is the conjugate base of 20,20,20-trihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as leukotriene anion .


The molecule <smiles>C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C</smiles> is 2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antipruritic drug. It is a N-alkylpyrrolidine and a member of monochlorobenzenes.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a diacylglycerol 40:10 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z,15Z)-octadecatetraenoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a diacylglycerol 40:10 and a 1,2-diacyl-sn-glycerol. It derives from an all-cis-octadeca-6,9,12,15-tetraenoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>C1C2CC3(CC1CC(C3)C2)NC(=O)C4=CC(=CN=C4)O</smiles> <smiles>C1C2CC3(CC1CC(C3)C2)NC(=O)C4=CC(=CN=C4)O</smiles> is N-(1-adamantyl)-5-hydroxy-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C1=CC2=C(C=C1S(=O)(=O)O)C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])O</smiles> is a naphthalenesulfonic acid that is naphthalene-2-sulfonic acid substituted by nitro groups at positions 5 and 7 as well as a hydroxy group at position 8. The disodium salt is the biological stain 'naphthol yellow S'. It has a role as a histological dye. It is a member of naphthols, a naphthalenesulfonic acid and a C-nitro compound. It is a conjugate acid of a flavianate.


The molecule <smiles>CCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of dodecanoic (lauric) acid with the hydroxy group of all-trans-retinol. It has a role as a human xenobiotic metabolite and a rat metabolite. It is an all-trans-retinyl ester and a dodecanoic acid.


The molecule <smiles>[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([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1</smiles> <smiles>[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([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1</smiles> is an organic monosodium salt that has 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC1(C=C(C2=CC3=C(C=C2N1C)OC4=CC5=[N+](C(C=C(C5=CC4=C3C6=C(C(=C(C(=C6Cl)SCC(=O)NCCCCCC(=O)ON7C(=O)CCC7=O)Cl)Cl)C(=O)[O-])CS(=O)(=O)[O-])(C)C)C)CS(=O)(=O)[O-])C</smiles> is a cationic fluorescent dye derived from a heteropentacyclic ring system. It has a role as a fluorochrome. It is an organic heteropentacyclic compound and an organosulfonate oxoanion.


The molecule <smiles>C[NH+]1CCO[C@@H](C2=CC=CC=C2C1)C3=CC=CC=C3</smiles> is an organic cation resulting from the protonation of the tertiary amino group of (S)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-nefopam. It is an enantiomer of a (R)-nefopam(1+).


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[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](O)[C@H](OC1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivatives. Its functional parent is sophorose . Its functional parent is gentiobiose . It is also related to or classified as glucotriose .


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 disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranoside. It is a glycoside, an alpha-D-glucoside and a glycosylgalactose. It derives from an alpha-D-galactose.


The molecule <smiles>C1=CC=C(C=C1)CCCN</smiles> is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopropyl group. It is a phenylalkylamine, a member of benzenes and a primary amino compound. It is a conjugate base of a 3-phenylpropylaminium.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O)CO)O)O)O)O)O)O)O</smiles> is an organophosphate oxoanion that results from the removal of a proton from the phosphate group of 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose. It is a conjugate base of a 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3S,9S,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. 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@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> is N-[(4R,7S,8S)-5-[(3-fluorophenyl)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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OCC(=O)O</smiles> is a steroid acid comprising (20R)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function. It is a 3-oxo-Delta(4) steroid, a steroid acid and a monocarboxylic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)[C@H](C)CO</smiles> is N-[[(8R,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]-N-methylcarbamic acid phenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CS)[NH3+]</smiles> is an ammonium ion that is the conjugate acid of cysteamine; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cysteamine.


The molecule <smiles>C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion obtained by deprotonation of both sulfonyl groups of bromosulfophthalein. It has a role as a dye. It is a conjugate base of a bromosulfophthalein.


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4R,7R,8S)-N-(3,5-dimethyl-4-isoxazolyl)-14-[[(3-fluoroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C(=C(C(=C1F)F)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)F)F</smiles> is a benzamide resulting from the formal condensation of the carboxy group of 2,3,5,6-tetrafluoro-4-methoxybenzoic acid with the amino group of 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine. It is a benzamide fungicide, synthesized by Shandong Sino-Agri United Biotechnology Co., Ltd (China). Used for the control of cucumber and grape downy mildew, phytophthora capsici, litchi downy blight, potato late blight, rice sheath blight, and cotton rhizoctonia solani. It has a role as an antifungal agrochemical. It is a monochloropyridine, a benzamide fungicide, an organofluorine compound, a member of benzamides and a monomethoxybenzene.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)NC(CC(=O)[O-])C(=O)[O-]</smiles> is tetraanion of N(6)-(1,2-dicarboxyethyl)-AMP arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a N(6)-(1,2-dicarboxyethyl)-AMP.


The molecule <smiles>CCCCCCCC(CC(=O)OC(CCCCCCC)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxydecanoyl-3-hydroxydecanoic acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxydecanoyl-3-hydroxydecanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCC</smiles> is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of propanol. It has a role as a metabolite.


The molecule <smiles>CCS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4</smiles> <smiles>CCS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4</smiles> is (6R,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)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=C3OC)N=N2)[C@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2R)-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]-3-(2-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C=C2[C@](C3=C([C@]45O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]([C@@]4(C)C=C3)CC5)[C@@H]([C@@H]2O)O)(C)CC1</smiles> <smiles>O=C1C=C2[C@](C3=C([C@]45O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]([C@@]4(C)C=C3)CC5)[C@@H]([C@@H]2O)O)(C)CC1</smiles> is Blazeispirol V. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of two deoxyadenosine, six deoxycytidine, four thymidine and five deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence d[CGAGCTGCCTTCAGTCG]. It can exist as a hairpin structure in several different conformations.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)OP(=O)(O)O)/C)/C)C</smiles> is a polyprenol triphosphate where the polyprenol component is farnesol. It is a conjugate acid of a farnesyl triphosphate(3-).


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. 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)COP(=O)([O-])OP(=O)(NP(=O)([O-])[O-])[O-])O)O)N=C(NC2=O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-imido]triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of a guanosine 5'-[beta,gamma-imido]triphosphate.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and arachidonoyl respectively. It contains a palmityl group. It derives from an arachidonic acid.


The molecule <smiles>C(CCCCO)CCCC(C(CCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid that is 18-hydroxyoctadecanoic acid carrying two additional hydroxy substituents at positions 9 and 10. It has a role as a plant metabolite. It is an omega-hydroxy fatty acid, a triol and a hydroxyoctadecanoic acid.


The molecule <smiles>C[N+]1(CCCC1)CC(=O)OC2CCCCCCCCCCC2</smiles> <smiles>C[N+]1(CCCC1)CC(=O)OC2CCCCCCCCCCC2</smiles> is 2-(1-methyl-1-pyrrolidin-1-iumyl)acetic acid cyclododecyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C[C@H]([C@]34C)O</smiles> is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 1beta-position. A metabolite of testosterone. It is an androstanoid, a 1-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a testosterone.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid with the hydroxy group of ethanol. It derives from an (11Z)-icos-11-enoic acid.


The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O</smiles> <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O</smiles> is (2R)-4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C=CCCCCCCCCCO</smiles> is an alkenyl alcohol that is 1-undecene in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is a fatty alcohol, an alkenyl alcohol and a primary alcohol. It derives from a hydride of a 1-undecene.


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@]4(CC3)C)C5=CCOC5=O)C)C</smiles> is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, an acetoxy group at position 7 and a 2-oxo-2,5-dihydrofuran-3-yl group at position 17. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butenolide.


The molecule <smiles>N1C(N=C2C(C1=O)=NC(=CN2C[C@@H]([C@@H](CCO)O)O)C)=O</smiles> <smiles>N1C(N=C2C(C1=O)=NC(=CN2C[C@@H]([C@@H](CCO)O)O)C)=O</smiles> is A pteridine that is lumazine substituted with a 1,4-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is ribitol . Its functional parent is lumazine . It is also related to or classified as pteridines .


The molecule <smiles>C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C(N=C(O3)N)=O)[H]</smiles> <smiles>C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C(N=C(O3)N)=O)[H]</smiles> is A member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by amino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. It has the role of bacterial metabolite . It is also related to or classified as indoles , 1,3-oxazoles , primary amino compound .


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)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OCCCCCC(=O)OC)C)NC=O)O)C)NC=O)C)NC=O)O)O)O)NC=O</smiles> is a glycoside that consists of four N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a tetrasaccharide derivative and a methyl ester. It derives from an alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo.


The molecule <smiles>CCO[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@H](C(C)(C)O)O</smiles> is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1-ethoxy-2,3-dihydroxy-3-methylbutyl group (the R,R stereoisomer). Originally isolated from the roots of Angelica pubescens, angelol J shows strong inhibitory effects on human platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of coumarins, an aromatic ether and a diol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as capryloyl (octanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is A polypeptide consisting of 31 amino acid residues in the sequence Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-Lys-Asn-Ala-Tyr-Lys-Lys-Gly-Glu.  It is an endogenous opioid peptide neurotransmitter found in the neurons of both the central and peripheral nervous system and results from processing of the precursor protein proopiomelanocortin (POMC). It has the role of neurotransmitter . It is also related to or classified as polypeptide  .


The molecule <smiles>C(C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)O)N)CN=C(N)N</smiles> is a tetrapeptide composed of L-arginine, L-asparagine, glycine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-asparagine, a glycine and a L-serine.


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid anion resulting from the deprotonation of the carboxy group of alpha-muricholic acid. The major species at pH 7.3. It is a conjugate base of an alpha-muricholic acid.


The molecule <smiles>C=1(C(=CC(=CC1O)C(CCCC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C</smiles> <smiles>C=1(C(=CC(=CC1O)C(CCCC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C</smiles> is A hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 1 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced particularly by CYP1A. It has the role of human xenobiotic metabolite .   It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy-cannabidiol , resorcinols , olefinic compound .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)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(CCCCCCCCC(=O)[O-])CCCCCCCCO</smiles> is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 18-hydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an octadecanoate. It is a conjugate base of a 18-hydroxyoctadecanoic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-]</smiles> is a long-chain polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a docosatrienoate. It is a conjugate base of a (13Z,16Z,19Z)-docosatrienoic acid.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3CO)O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)[C@@H]4O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3CO)O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)[C@@H]4O)CO</smiles> is A mannooligosaccharide derivative that is alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 3 of the mannopyranosyl residue attached to the acetamidoglucose moiety has been glycosylated by an alpha-D-mannopyranosyl group. It is also related to or classified as acetamides , amino pentasaccharide , mannooligosaccharide derivative .


The molecule <smiles>CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)OC(=O)/C=C/C6=CC=CC=C6)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid and a jalapinolic acid.


The molecule <smiles>C1[C@H]([NH2+]CC1=O)C(=O)[O-]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 4-oxo-L-proline; major species at pH 7.3. It is a tautomer of a 4-oxo-L-proline.


The molecule <smiles>C1[C@@H](OP(=O)(O1)[O-])[C@H](C2=NC3=C(NC2)N=C(NC3=O)N)O</smiles> is an organophosphate oxoanion that is the conjugate base of 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate, arising from deprotonation of the phosphate OH. It is a conjugate base of a 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate.


The molecule <smiles>S([C@H]1C(=O)[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C)CC[C@H](C(C1)=O)O)C)CC(C)C)[C@H]4C(=O)[C@@]56C(=O)N[C@H]([C@@H]5[C@H](C)C(=C[C@@H]6C=C(C)CC[C@H](C(C4)=O)O)C)CC(C)C</smiles> <smiles>S([C@H]1C(=O)[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C)CC[C@H](C(C1)=O)O)C)CC(C)C)[C@H]4C(=O)[C@@]56C(=O)N[C@H]([C@@H]5[C@H](C)C(=C[C@@H]6C=C(C)CC[C@H](C(C4)=O)O)C)CC(C)C</smiles> is Bisaspochalasin B. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=N5</smiles> is a member of the class of benzamides that is 4-(imidazol-2-yl)benzamide carrying additional 1,3-benzodioxol-5-yl and pyridin-2-yl substituents at positions 4 and 5 respectively on the imidazole ring. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of benzamides, a member of imidazoles, a member of pyridines and a member of benzodioxoles.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3OC(=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(=O)C3C(O)=CC2O)C5=CC=C(O)C=C5)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3OC(=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(=O)C3C(O)=CC2O)C5=CC=C(O)C=C5)CO</smiles> is Herbacetin-3,8-diglucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A D-idofuranose that has beta configuration at the anomeric centre. It is also related to or classified as D-idofuranose  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a branched amino heptasaccharide consisting of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues and to the beta-D-mannose residue of which is (1->3)-linked also an alpha-D-mannose residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC1=CC=C(C=C1)NC2=CC3=C(C=C2)N=C4C=C(C(=CC4=[N+]3C5=CC=C(C=C5)C)N)C</smiles> is an organic cation consisting of 7-(4-methylanilino)phenazine carrying additional methyl, amino and 4-methylphenyl substituents at positions 2, 3 and 5 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is an organic cation and a member of phenazines.


The molecule <smiles>CCCC(C)CC(C)C</smiles> is an alkane that is heptane in which a hydrogen has been replaced by a methyl group at positions 2 and 4. It has a role as a fungal metabolite. It is an alkane and a volatile organic compound.


The molecule <smiles>CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6</smiles> <smiles>CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6</smiles> is N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1(=O)C(=O)NC(=O)NC1=O</smiles> is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by oxo groups. It has a role as a hyperglycemic agent and a metabolite. It derives from a barbituric acid.


The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</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 (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA(4-).


The molecule <smiles>CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2</smiles> is a carboxamidine resulting from the formal condensation of the amino group of 4-chloro-2-(trifluoromethyl)aniline with the oxygen of the acetyl group of N-(propoxyacetyl)imidazole. A sterol demethylation inhibitor, it is used as a fungicide for the control of powdery mildew, scab and other diseases on a variety of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monochlorobenzenes, a member of imidazoles, a member of (trifluoromethyl)benzenes, a carboxamidine, an ether, a conazole fungicide and an imidazole fungicide.


The molecule <smiles>O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O</smiles> is A L-arabinopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-arabinopyranose  .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4</smiles> is (6S,7R,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA, a trans-2-enoyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,9Z)-hexadecadienoyl-CoA(4-).


The molecule <smiles>C(CCCCCCCC(=O)[O-])CCCCCCCO</smiles> is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 16-hydroxyhexadecanoic acid (also known as 16-hydroxypalmitic acid or juniperic acid). It has a role as a plant metabolite. It derives from a hexadecanoate. It is a conjugate base of a 16-hydroxyhexadecanoic acid.


The molecule <smiles>O=C=Nc1ccccc1</smiles> <smiles>O=C=Nc1ccccc1</smiles> is an isocyanate composed of a benzene ring bearing a single isocyanato substituent. It has the role of allergen . It has the role of hapten . It is also related to or classified as benzenes , isocyanates .


The molecule <smiles>C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)O</smiles> is a tripeptide composed of three L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline.


The molecule <smiles>CSCC[C@H](C(=O)[O-])NC(=O)N</smiles> is an N-carbamoyl-D-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-D-methionine. Major microspecies at pH 7.3. It is a conjugate base of a N-carbamoyl-D-methionine. It is an enantiomer of a N-carbamoyl-L-methioninate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H](C(O2)O)O)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-beta-D-glucopyranose and D-mannopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides, a glycosylmannose derivative and a glucosamine oligosaccharide.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCN)CC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of lysine, arising from deprotonation of the carboxy group. It is a conjugate base of a lysine.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)OCCN)CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a member of the class of lipid As in which the 4' phosphate group of lipid A is replaced by 2-aminoethyl diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A 4'-(2-aminoethyl diphosphate)(3-).


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-]</smiles> is a 5alpha-androstan-3beta,17alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3beta,17beta-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17beta-diol disulfate.


The molecule <smiles>CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl</smiles> is a monocarboxylic acid anion that is the conjugate base of (S)-lorglumide, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-lorglumide. It is an enantiomer of a (R)-lorglumide(1-).


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. 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[C@@H]2[C@@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a robinobiosyl residue. It has a role as a plant metabolite, an antioxidant and an apoptosis inducer. It is a glycosyloxyflavone, a monomethoxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from an isorhamnetin.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=[O+]C4=CC(=CC(=C4C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)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- and 3'-positions. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-).


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO</smiles> is 4-chloro-N-[[(8R,9S)-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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)O)N</smiles> is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.


The molecule <smiles>C1CCC(CC1)C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCC[C@@H](C(=O)N3CCC[C@H]3C(=O)N2)NC(=O)CCC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65</smiles> is a homodetic cyclic peptide resulting from the formal condensation of the carboxy group of N(2)-(3-phenylpropanoyl)-L-ornithyl-L-prolyl-3-cyclohexyl-D-alanyl-L-tryptophyl-L-arginine with the 5-amino group of the N(2)-acylornithyl residue. It has a role as an antagonist, an anti-inflammatory agent and a C5a receptor antagonist. It is an azamacrocycle and a homodetic cyclic peptide.


The molecule <smiles>O1[C@@H]([C@@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> is A glucotriose consisting of D-glucopyranose, alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by two (1->4) glycosidic bonds. The configuration of the anomeric centre at the non-reducing terminus is not specified. It is also related to or classified as glucotriose , partially-defined glycan .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@@H](C)CO</smiles> is N-[[(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]-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=C(C(=O)ON1)C[C@@H](C(=O)O)N</smiles> is a member of the class of isoxazoles that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-4-yl group. It has a role as a plant metabolite. It is a member of isoxazoles, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a 3-(5-oxoisoxazolin-4-yl)-L-alanine zwitterion.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\CCCCCCCCO)O</smiles> is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 18-hydroxyoleoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a 18-hydroxyoleoyl-CoA.


The molecule <smiles>C1=NNC(=O)C(=C1N)Cl</smiles> is a heteroaryl hydroxy compound that is pyridazin-3-ol substituted by an amino group at position 5 and a chloro group at position 4. It is a metabolite of the herbicide chloridazone. It has a role as a marine xenobiotic metabolite. It is a member of pyridazines, an organochlorine compound, a heteroaryl hydroxy compound and a primary arylamine.


The molecule <smiles>Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1</smiles> <smiles>Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1</smiles> is A 1,4-benzodiazepinone having phenyl and chloro substituents at positions 5 and 7 respectively; it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties but is used primarily in the treatment of anxiety. It has the role of anxiolytic drug . It has the role of anticonvulsant . It has the role of sedative . It has the role of GABA modulator . It has the role of human metabolite .  It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,4-benzodiazepinone .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC(=O)[O-])O)O</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of ascr#1. The conjugate base of ascr#1 and the major species at pH 7.3. It is a conjugate base of an ascr#1.


The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C)O)/C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.


The molecule <smiles>O1[C@@H]([C@@H](OC2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](NC(=O)C)C1O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](OC2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](NC(=O)C)C1O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)CO</smiles> is A glycosyl alditol derivative consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactitol residues joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is D-Galp-(1->4)-D-GlcpNAc . Its functional parent is N-acetyl-D-galactosaminitol . Its functional parent is 3-O-(N-acetyl-D-glucosaminyl)-N-acetyl-D-galactosaminitol . It is also related to or classified as partially-defined glycan , acetamides , glycosyl alditol derivative .


The molecule <smiles>O=C(O)CC1=CC=C(OCC=C(C)C)C=C1</smiles> <smiles>O=C(O)CC1=CC=C(OCC=C(C)C)C=C1</smiles> is 4-(3-methyl-2-butenyl) oxy 1-phenyl acetic acid. It is also related to or classified as aromatic ether .


The molecule <smiles>CC1=C(C(=C2C3=C1O[C@@H](C[C@@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O2)CO)O)OC(=O)C)C5=CC=C(C=C5)OC)C)O</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 3-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a beta-D-glucose.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It has a role as a mouse metabolite. It is a sphingomyelin 36:1 and a sphingomyelin d18:1. It derives from an octadecanoic acid.


The molecule <smiles>CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C</smiles> is a triterpenoid saponin isolated from Scilla scilloides and has been shown to exhibit anti-tumour activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a pentasaccharide derivative, an oxaspiro compound, a ketone, a primary alcohol and a pentacyclic triterpenoid.


The molecule <smiles>COP(=O)(OC)O/C(=C/Cl)/C1=C(C=C(C=C1)Cl)Cl</smiles> is an organophosphate insecticide, a dialkyl phosphate and a dichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical.


The molecule <smiles>[Ni]=S=[Ni]=S=[Ni]</smiles> <smiles>[Ni]=S=[Ni]=S=[Ni]</smiles> is A sulfide mineral with formula Ni3S2 which is named after Heazlewood, Tasmania, where it was first described. It is also related to or classified as nickel subsulfide  . It is also related to or classified as sulfide mineral .


The molecule <smiles>[NH3+]C(C(=O)NCC(=O)[O-])CSSCC(C(=O)NCC(=O)[O-])[NH3+]</smiles> <smiles>[NH3+]C(C(=O)NCC(=O)[O-])CSSCC(C(=O)NCC(=O)[O-])[NH3+]</smiles> is A peptide zwitterion obtained by transfer of two protons from the carboxy to the amino groups of Cys-Gly disulfide; major species at pH 7.3. It is also related to or classified as peptide zwitterion .


The molecule <smiles>C(C(C(=O)[O-])[S-])C(=O)O.[Na+].[Au+]</smiles> is an organic monosodium salt of gold thiomalic acid, comprising a sodium cation and a monovalent aurothiomalate anion. It is a gold coordination entity and an organic sodium salt.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(C(C)C)=O)OC(C)=O</smiles> <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(C(C)C)=O)OC(C)=O</smiles> is xenocyloin C. It is also related to or classified as xenocyloin  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=C(C=C3)N(CC)CC.[Cl-]</smiles> is an organic chloride salt that is the monochloride salt of ethyl violet cation. Used for inclusion in mixed dye solutions of the iron resorcin fuchsin type for demonstrating elastic fibres. It has a role as a histological dye and a fluorochrome. It contains an ethyl violet cation.


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.


The molecule <smiles>Oc1c(I)cc(CC([O-])=O)cc1[N+]([O-])=O</smiles> <smiles>Oc1c(I)cc(CC([O-])=O)cc1[N+]([O-])=O</smiles> is an acetate derivative carrying a 4-hydroxy-5-iodo-3-nitrophenyl substituent at C-2. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O</smiles> is a macrolide antibiotic produced by certain strains of Streptomyces narbonensis var. josamyceticus. It has a role as an antibacterial drug and a metabolite. It is a macrolide antibiotic, an aldehyde, a tertiary amino compound, a tertiary alcohol, an acetate ester, a disaccharide derivative and a glycoside.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCOCC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCOCC3</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O</smiles> <smiles>CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O</smiles> is glimepiride. It has the role of hypoglycemic agent . It has the role of insulin secretagogue .  It is also related to or classified as N-sulfonylurea  . It is also related to or classified as sulfonamide  . It is also related to or classified as N-acylurea .


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antiviral agent and a hypoglycemic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.


The molecule <smiles>[Ni]=S=[Ni]=S=[Ni]</smiles> <smiles>[Ni]=S=[Ni]=S=[Ni]</smiles> is A nickel coordination entity with formula Ni3S2. Used in the manufacture of lithium batteries. It has the role of carcinogenic agent . It is also related to or classified as nickel coordination entity .


The molecule <smiles>CN1C=C(C=N1)C(=O)O</smiles> is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole.


The molecule <smiles>CN(C1=CC=C(C2=NON=C12)[N+](=O)[O-])[C@@H](CC(=O)O)C(=O)NCCC(=O)O</smiles> is a dipeptide comprising in sequence alpha-aspartyl and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe.


The molecule <smiles>NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)N</smiles> <smiles>NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)N</smiles> is an organic disulfide obtained by the oxidation of two Cys-Gly molecules which are then linked via a disulfide bond. Its functional parent is cystine . It is also related to or classified as organic disulfide  . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA.


The molecule <smiles>COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O</smiles> is a monocarboxylic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic. It has a role as a nephrotoxin, a carcinogenic agent, a mutagen, a toxin and a metabolite. It is a monocarboxylic acid, a C-nitro compound, a cyclic acetal, an organic heterotetracyclic compound and an aromatic ether.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC4=CC(=C(C=C4)O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of hydrocaffeoyl-CoA; major species at pH 7.3. It is a conjugate base of a dihydrocaffeoyl-CoA.


The molecule <smiles>CC(=CCC1=C(C(=C(C=C1OC)OC)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C</smiles> is a phenolate anion that is the conjugate base of 4'-O-methylxanthohumol, 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 4'-O-methylxanthohumol.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is LSM-40767. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-nonenoic acid. It is a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-nonenoyl-CoA(4-).


The molecule <smiles>CCCCC/C=C\\C[C@@H]1[C@H](O1)/C=C/[C@@H](C/C=C\\CCCC(=O)[O-])O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid.


The molecule <smiles>CC(C1=CC(=CC=C1)O)C(=O)O</smiles> is a 2-arylpropionic acid that is 2-phenylpropionic acid carrying a hydroxy substituent at position 3 on the benzene ring. It is a member of phenols and a 2-arylpropionic acid. It derives from a hydratropic acid.


The molecule <smiles>C1=CC2=C(C=C1O)O[C@@H](C(=O)N2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside having (R)-2,4,7-trihydroxy-2H-1,4-benzoxazin-3(4H)-one as the anomeric substituent. It is a beta-D-glucoside, a cyclic hydroxamic acid and a benzoxazine. It derives from a TRIBOA.


The molecule <smiles>C[C@H]1C/C(=C/[C@H]([C@H](OC(=O)[C@H]([C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=CNC3=CC=CC=C32)C4=CC=C(C=C4)O)OC)C)C)/C</smiles> is a chondramide that is chondramide C in which the pro-S hydrogen at position 2 of the beta-tyrosine residue is replaced by a methoxy group. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols.


The molecule <smiles>CN1C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by combining equimolar amounts of (R,R)-asenapine and maleic acid. It contains a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine maleate.


The molecule <smiles>CSC(=NC1=CC=C(C=C1)Cl)N[N+]2=CC=CC=C2</smiles> <smiles>CSC(=NC1=CC=C(C=C1)Cl)N[N+]2=CC=CC=C2</smiles> is N'-(4-chlorophenyl)-N-(1-pyridin-1-iumyl)carbamimidothioic acid methyl ester. It is also related to or classified as organochlorine compound  .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C)OC[C@@H](C(C)C)O</smiles> is a hydroxy seco-steroid that is calciol with C-22 replaced with an oxygen atom, and additional hydroxy groups at positions 1 and 24. It has a role as a metabolite. It is a triol, an ether and a hydroxy seco-steroid. It derives from a calciol.


The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccccc1</smiles> <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccccc1</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5 and 7 and a prenyl group at position 8 respectively. It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-triphosphate having 8-oxo-7,8-dihydroguanine as the nucleobase. It has a role as a mutagen. It is a conjugate acid of an 8-oxo-dGTP(3-).


The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@@H]1O)CO)O)[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]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@@H]1O)CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. Its functional parent is alpha-D-Glcp-(1->3)-beta-D-Galp . Its functional parent is alpha-D-Glcp-(1->2)-beta-D-Galp . It is also related to or classified as trisaccharide .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</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 (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-).


The molecule <smiles>C=CCSSCC=C</smiles> is an organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium. It has a role as an antineoplastic agent, an antifungal agent and a plant metabolite.


The molecule <smiles>CCCCCC=CCC=CCC=CCC#CCCCC(=O)O</smiles> is a trienoic fatty acid, that is icosanoic acid containing double bonds at positions 8, 11 and 14 and a triple bond at position 5. It has a role as a mouse metabolite. It is an acetylenic fatty acid, a trienoic fatty acid and a long-chain fatty acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC(=C(C=C2)Cl)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(3,4-dichlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid in which the hydroxy group is located at the 17S-position. The 17S-oxygenated product of omega-6-DPA which possesses anti-inflammatory activity. It has a role as a human xenobiotic metabolite. It is a hydroxydocosapentaenoic acid and a secondary allylic alcohol.


The molecule <smiles>CC1=CC2=C3C(=C1C)C(CC=[N+]3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)N=C(NC4=O)[O-])(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMN; major species at pH 7.3. It is an essential cofactor for the decarboxylase enzymes UbiD (Fdc1). It has a role as a cofactor. It derives from a FMN(3-). It is a conjugate base of a prenyl-FMN.


The molecule <smiles>CCCCCCCCCC(=O)CC(O)=O</smiles> <smiles>CCCCCCCCCC(=O)CC(O)=O</smiles> is 3-oxolauric acid. Its functional parent is dodecanoic acid . It is a conjugate acid of 3-oxododecanoate . It is also related to or classified as 3-oxo fatty acid .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Haploside d. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]1CO</smiles> is A branched amino tetrasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by beta-D-galactopyranosyl-(1->4)-2-acetamido-beta-D-glucopyranosyl and 2-acetamido-beta-D-glucopyranosyl groups, respectively. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C=CC(O2)(C)C)C</smiles> is a member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by hydroxy groups at positions 6, 10 and 11, geminal methyl groups at position 3 and a prenyl group at position 5. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)[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=C3F)[C@@H](C)CO</smiles> is 2-fluoro-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-methylbenzenesulfonamide. 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=C(C=C3)Cl)[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=C(C=C3)Cl)[C@@H](C)CO</smiles> is 4-chloro-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-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)C(F)(F)F</smiles> is a fatty acid derivative that is arachidonic acid in which the OH part of the carboxy group has been replaced by a trifluoromethyl group It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor. It is an organofluorine compound, a ketone, an olefinic compound and a fatty acid derivative. It derives from an arachidonic acid.


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=CN1)C(=O)O</smiles> is a quaternary ammonium ion obtained by the protonation of the carboxy function of N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate acid of a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine.


The molecule <smiles>O=C1C(C2=CC(OC)=CC(=C2)O)=C(C)C[C@@H]1O</smiles> <smiles>O=C1C(C2=CC(OC)=CC(=C2)O)=C(C)C[C@@H]1O</smiles> is (S)-alternariphent A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC(=CN=C1)C#N</smiles> is a nitrile that is pyridine substituted by a cyano group at position 3. It is a nitrile and a member of pyridines. It derives from a pyridine.


The molecule <smiles>OC=1C=C(CCN)C=CC1</smiles> <smiles>OC=1C=C(CCN)C=CC1</smiles> is A primary amino compound that is 2-phenylethanamine substituted by a hydroxy group at position 3. It has the role of neurotransmitter . It has the role of human urinary metabolite . It is also related to or classified as tyramines , primary amino compound .


The molecule <smiles>CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC</smiles> is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have R configuration. It is a cGMP-activated K+ channel blocker. It has a role as a potassium channel blocker. It is a conjugate base of an ent-diltiazem(1+). It is an enantiomer of a diltiazem.


The molecule <smiles>OC(=O)\C=C\C(O)=O.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC</smiles> <smiles>OC(=O)\C=C\C(O)=O.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC</smiles> is the hemifumarate salt of aliskiren. It has the role of antihypertensive agent . It is also related to or classified as fumarate salt .


The molecule <smiles>C1CC[NH+]2[C@@H](C1)[C@H]3C[C@@H](C2O)[C@H]4CCCC(=O)N4C3</smiles> is an organic cation that is the conjugate acid of 17-hydroxylupanine, arising from protonation of the hemiaminal nitrogen; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 17-hydroxylupanine.


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=CC(=C(C(=C3O2)CC=C(C)C)OC)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7, isoprenyl groups at positions 4 and 5 and a methoxy group at position 6. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of xanthones and an aromatic ether.


The molecule <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=3O[C@]4([N@@+]([O-])(C(O)=C([C@H](CC)C)N(C4=O)O)OC3C=C2)[C@@H](CC)C)O)C5=CC=C(O)C=C5</smiles> <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=3O[C@]4([N@@+]([O-])(C(O)=C([C@H](CC)C)N(C4=O)O)OC3C=C2)[C@@H](CC)C)O)C5=CC=C(O)C=C5</smiles> is Episarcoviolin beta. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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)OCCCCCN)CO)O)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C</smiles> is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.


The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=O)C5)O)C(=O)O)OC2=O)O</smiles> is a gibberellin norketone in which the =O of the keto function in gibberellin A3 is replaced by a =CH2 methylidene group. It derives from a gibberellin A3.


The molecule <smiles>CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O</smiles> is a cephem monocarboxylic acid derivative having a structure based on cephalosporanic acid, deacetoxylated and carrying a 7beta-amino group. It is a monocarboxylic acid and a cephalosporin. It derives from a cephalosporanic acid.


The molecule <smiles>C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O</smiles> is the 5-isomer of fluorescein isothiocyanate. Acts as a fluorescent probe capable of being conjugated to tissue and proteins; used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques.


The molecule <smiles>[C@H](CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)([C@@H](CCO)O)O</smiles> <smiles>[C@H](CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)([C@@H](CCO)O)O</smiles> is A nucleobase analogue that is uracil substituted with a (1,4-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope . Its functional parent is uracil . It is also related to or classified as pyrimidone , nucleobase analogue .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC1=CC2=CC=CC=C2C=C1</smiles> is a tetradecanoate ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is a tetradecanoate ester, a member of naphthalenes and an aromatic ester. It derives from a 2-naphthol.