The molecule <smiles>CC(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is an N-acyl-L-aspartic acid in which the acyl group is specified as acetyl. It has the role of antioxidant . It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of human metabolite . It has the role of rat metabolite . It is a conjugate acid of N-acetyl-L-aspartate(2-) .  It is also related to or classified as N-acyl-L-aspartic acid  . It is also related to or classified as N-acetyl-L-amino acid .


The molecule <smiles>C[C@H](CC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#12. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate).


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a tetra-acylated lipid A produced by E. coli as an intermediate in the lipid A biosynthetic pathway. It is a conjugate acid of a lipid IVA(4-).


The molecule <smiles>CCN1C(=CC(=O)C(=C1C2=CC=C(C=C2)Cl)C(=O)O)C</smiles> is a member of the class of 4-pyridones that is N-ethyl-4-pyridone that is substituted at positions 2, 3, and 6 by p-chlorophenyl, carboxy, and methyl groups, respectively. It is used (particularly as its potassium salt, known as karetazan-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It is a monocarboxylic acid, a member of monochlorobenzenes, a biaryl and a member of 4-pyridones. It is a conjugate acid of a karetazan(1-).


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC1=CC=C(C=C1)C(O)=O)[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC1=CC=C(C=C1)C(O)=O)[C@@H](O)CCCC(O)=O</smiles> is A dicarboxylic acid that is that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 4S and a (4-carboxyphenyl)sulfanediyl group at 5R. It is a dual cysteinyl leukotriene receptor antagonist that acts at the CysLT1 and CysLT2 receptors (IC50 = 0.44 and 0.30 muM, respectively). It has the role of leukotriene antagonist . Its functional parent is icosa-7,9,11,14-tetraenoic acid . It is also related to or classified as organic sulfide  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as benzoic acids , polyunsaturated fatty acid , dicarboxylic acid .


The molecule <smiles>C12=C(C(=C3C(=C1)OC(=CC3=O)C)[O-])C(=CC(=C2)O)O</smiles> <smiles>C12=C(C(=C3C(=C1)OC(=CC3=O)C)[O-])C(=CC(=C2)O)O</smiles> is A phenolate anion obtained by deprotonation of the 5-hydroxy group of norrubrofusarin. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a henicosanoate.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2OCCCCCCN)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2OCCCCCCN)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A disaccharide derivative that is the 6-aminohexyl glycoside of the disaccharide alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranose. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>[NH3+]C1CCCCC1</smiles> <smiles>[NH3+]C1CCCCC1</smiles> is an ammonium ion resulting from the protonation of the amino group of cyclohexylamine. It has the role of human xenobiotic metabolite . It is a conjugate acid of cyclohexylamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O)O</smiles> <smiles>O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O)O</smiles> is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-Glcp6S in which the anomeric configuration of the 6-O-sulfo-D-glucose residue at the reducing end is beta. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-Glcp6S  .


The molecule <smiles>C12=C(N[C@@](C(C(C)=O)=O)(CN1)[H])C(NC(=N2)N)=O</smiles> <smiles>C12=C(N[C@@](C(C(C)=O)=O)(CN1)[H])C(NC(=N2)N)=O</smiles> is A dyspropterin in which the stereocentre at position 6 has R-configuration. It is also related to or classified as dyspropterin  .


The molecule <smiles>CC/C=C\\C[C@H]1/C(=C/C=C\\CCCCCCCC(=O)[O-])/O1</smiles> is an octadecanoid anion that is the conjugate base of (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](CO)C=C1</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](CO)C=C1</smiles> is the (active) (-)-enantiomer of the carbocyclic analogue of 2',3'-dideoxy-2',3'-didehydroguanosine. It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as carbovir  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C</smiles> is Thermopsoside, crotonoyl. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#10-CoA. It is also related to or classified as organic molecular entity .


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]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)CO)O)O)O)O)O</smiles> is a flavone C-glycoside that is acacetin substituted by an alpha-rhamnosyl-(1->2)-beta-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Fortunella japonica and Fortunella margarita. It has a role as a plant metabolite. It is a flavone C-glycoside, a disaccharide derivative, a dihydroxyflavone and a monomethoxyflavone. It derives from a 5,7-dihydroxy-4'-methoxyflavone.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2N)O)CO)O)O)O)O)O</smiles> is a glycosylglucose derivative consisting of beta-D-galactopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is a glycosylglucose derivative and a primary amino compound. It derives from a 2-amino-2-deoxy-D-glucopyranose and a beta-D-galactose.


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)CC4=CC(=CC(=C4)O)O)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3,5-dihydroxyphenylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,5-dihydroxyphenylacetyl-CoA.


The molecule <smiles>CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1</smiles> <smiles>CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1</smiles> is A carbamate ester obtained by the formal condensation of  phenylcarbamic acid with the hydroxy group of N-ethyl-2-hydroxypropanamide. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is phenylcarbamic acid .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carbamate ester .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C([O-])=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C([O-])=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O</smiles> is A gibberellin carboxylic acid anion that is the conjugate base of gibberellin A34, obtained by deprotonation of the carboxy group. It is also related to or classified as gibberellin carboxylic acid anion .


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)CC3CCCCC3</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)CC3CCCCC3</smiles> is N-[(4R,7S,8R)-5-(cyclohexylmethyl)-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>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is Formononetin 7-O-xylosyl-(1->6)-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-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]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oic acid. It has the role of bile acid metabolite . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as steroidal acyl-CoA .


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


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCCCCCC/C=C\CCCCCCCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCCCCCC/C=C\CCCCCCCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-oxo-(11Z)-docos-11-enoyl-CoA(4-). Its functional parent is cetoleate . It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@H](CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#10. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](CC7=CC(=O)CC[C@]67C)O)C</smiles> is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is an enantiomer of a 7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-).


The molecule <smiles>C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)OCCOCC=O)CC(=O)O)Cl</smiles> is a member of the class of phenylacetic acids that is phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position and a 2-(2-oxoethoxy)ethoxy group at the 5-position. It has a role as an allergen. It is a dichlorobenzene and a member of phenylacetic acids. It derives from a diphenylamine and a phenylacetic acid.


The molecule <smiles>CCCCCCCCC(C(=O)O)O</smiles> is a medium-chain fatty acid that is decanoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 2-hydroxydecanoate.


The molecule <smiles>C1=CC=C([C@]2(C1=NC=3C(=CC=CC3N2)C(=O)O)[H])C(=O)O</smiles> <smiles>C1=CC=C([C@]2(C1=NC=3C(=CC=CC3N2)C(=O)O)[H])C(=O)O</smiles> is A member of the class of phenazines that is (5aS)-5,5a-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It has the role of bacterial metabolite . It is a conjugate acid of (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate . It is also related to or classified as amino dicarboxylic acid , phenazines .


The molecule <smiles>O[C@@H](CC(=O)C(O)=O)[C@@H](O)C(O)=O</smiles> <smiles>O[C@@H](CC(=O)C(O)=O)[C@@H](O)C(O)=O</smiles> is an oxo dicarboxylic acid that is derived from 4-deoxy-D-glucaric acid by oxidation of the hydroxy group at position 5 to give the corresponding ketone. Its functional parent is D-glucaric acid . It is a conjugate acid of 5-dehydro-4-deoxy-D-glucarate(1-) .   It is also related to or classified as 2-hydroxy carboxylic acid  . It is also related to or classified as oxo dicarboxylic acid , 2-hydroxydicarboxylic acid , 3-hydroxy carboxylic acid .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O</smiles> is A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-glucose 1,6-bisphosphate; major species at pH 7.3. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H](CCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#10. It is also related to or classified as organic molecular entity .


The molecule <smiles>COC1=CC=C(C=C1)N</smiles> is a substituted aniline that is aniline in which the hydrogen para to the amino group has been replaced by a methoxy group. It is used as a reagent for the detection of oxidation products such as aldehydes and ketones in fats and oils. It has a role as a reagent and a genotoxin. It is a member of methoxybenzenes, a substituted aniline and a primary amino compound.


The molecule <smiles>CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)[O-])O</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of an (8E,10S)-10-hydroxy-8-octadecenoic acid.


The molecule <smiles>C(CC[NH3+])C[C@H](C(=O)[O-])[NH3+]</smiles> is an optically active form of lysinium having D-configuration. It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate base of a D-lysinium(2+). It is a conjugate acid of a D-lysine. It is an enantiomer of a L-lysinium(1+).


The molecule <smiles>C1=CC(Cl)=NC=C1CN2CCN3[C@@]4(CC[C@]([H])(C(=C23)[N+]([O-])=O)O4)[H]</smiles> <smiles>C1=CC(Cl)=NC=C1CN2CCN3[C@@]4(CC[C@]([H])(C(=C23)[N+]([O-])=O)O4)[H]</smiles> is cycloxaprid. It has the role of neonicotinoid insectide . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@@]12C[C@]3([H])C(C)=CCC[C@@]4(C)CC[C@@](C)([C@H](C)CC1)[C@]2([H])[C@@]34[H]</smiles> <smiles>[H][C@@]12C[C@]3([H])C(C)=CCC[C@@]4(C)CC[C@@](C)([C@H](C)CC1)[C@]2([H])[C@@]34[H]</smiles> is A diterpene that is produced by a diterpene synthase from Cephalotaxus sinensis. It has the role of plant metabolite .  It is also related to or classified as diterpene  . It is also related to or classified as carbotetracyclic compound , polycyclic olefin .


The molecule <smiles>CCCCC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A 14,15-EET in which the epoxy moiety has 14R,15S-configuration. It is a conjugate acid of (14R,15S)-EET(1-) . It is also related to or classified as 14,15-EET  .


The molecule <smiles>Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> <smiles>Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> is dianion of 5-hydroxymethyldeoxycytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O</smiles> is A fructofuranose that has D configuration. It is also related to or classified as D-fructose  . It is also related to or classified as fructofuranose  .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4S,7R,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H](CCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>O[C@H](CCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is (5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-hydroxy ketone .


The molecule <smiles>C[C@H](CCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#1. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\CCCCCC(=O)O)O)O</smiles> is a dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,11E,13E,15Z,19Z)-docosapentaenoic acid in which the hydrogens at the 10 pro-R and 17 pro-S positions have been replaced by hydroxy groups. It is an intermediate of specialized proresolving mediators. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a conjugate acid of a (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoate.


The molecule <smiles>CC(C)C/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolate that is the conjugate base of isobutylglucosinolic acid. It is a conjugate base of an isobutylglucosinolic acid.


The molecule <smiles>CC1=CC=C(C=C1)C(=O)N(C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C(C)C</smiles> is an amido thiophene-2-carboxylic acid derivative used as an inhibitor of HCV (Hepatitis C Virus) RNA polymerase. It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor. It is a member of thiophenes and a monocarboxylic acid amide.


The molecule <smiles>CC(NC(C)C)C.OC(C(Cl)Cl)=O</smiles> <smiles>CC(NC(C)C)C.OC(C(Cl)Cl)=O</smiles> is Diisopropylamine dichloroacetate. It is also related to or classified as organohalogen compound  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>CC(C)C(=C)C\C=C(\C)C(O)=O</smiles> <smiles>CC(C)C(=C)C\C=C(\C)C(O)=O</smiles> is A 2,6-dimethyl-5-methylenehept-2-enoic acid having Z-configuration. It is also related to or classified as 2,6-dimethyl-5-methylenehept-2-enoic acid  .


The molecule <smiles>CCC1=CC=C(\C=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)C=C1</smiles> <smiles>CCC1=CC=C(\C=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)C=C1</smiles> is A thiazolidinone that is 2-sulfanylidene-1,3-thiazolidin-4-one substituted by 3-{[3-(morpholin-4-yl)propyl]amino}-3-oxopropyl and 4-ethylbenzylidene groups at positions 3 and 5, respectively. It is a ferroptosis inducer. It has the role of ferroptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzenes , morpholines , thiazolidinone , tertiary amino compound .


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)CC3=CC=CC=C3F</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)CC3=CC=CC=C3F</smiles> is N-[(5R,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@H]([C@@H](C1(O)CN[C@@H](CC2=CC=CC=C2)C(O)=O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H](C1(O)CN[C@@H](CC2=CC=CC=C2)C(O)=O)O)O)CO</smiles> is an L-phenylalanine derivative in which one of the amino hydrogens of L-phenylalanine has been replaced by a 1-fructosyl group. It has the role of Camellia sinensis metabolite . Its functional parent is D-fructofuranose . It is also related to or classified as monosaccharide derivative , L-phenylalanine derivative .


The molecule <smiles>C[C@@H]1O[C@@H](OCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#9-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCOC(=O)CCC(C(=O)OCC)O</smiles> is a diester obtained by the formal condensation of both the carboy groups of 2-hydroxyglutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from a 2-hydroxyglutaric acid.


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C</smiles> is a limonoid with insecticidal activity isolated from Azadirachta indica. It has a role as an insect growth regulator, an antifeedant and a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid.


The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC</smiles> is an organic cation that is the conjugate acid of (R)-laudanosine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-laudanosine.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the open chain form of D-glucose. It is also related to or classified as D-glucose  . It is also related to or classified as aldehydo-glucose  .


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=N3</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=N3</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-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>CC(C)\N=C(\[C@]1(CCC[C@@]1([H])/N=C/2\C(=CN=C(NC3=CC=C(C=C3)C(N(C)C4CCN(C)CC4)=O)N2)Cl)[H])/O</smiles> <smiles>CC(C)\N=C(\[C@]1(CCC[C@@]1([H])/N=C/2\C(=CN=C(NC3=CC=C(C=C3)C(N(C)C4CCN(C)CC4)=O)N2)Cl)[H])/O</smiles> is BI-831266. It has the role of inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1O[C@@H](OCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#9. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)[O-])O)O)O</smiles> is a cyclohexenecarboxylate that is the conjugate base of shikimic acid. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a cyclohexenecarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a shikimic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-).


The molecule <smiles>CC1=NC2=C(N1CC3=NC=CN=C3)C(=O)C4=CC=CC=C4C2=O</smiles> is a naphthoimidazole that is 1H-naphtho[2,3-d]imidazole-4,9-dione which is substituted at positions 1 by pyrazin-2-ylmethyl and methyl groups, respectively. It is a naphthoimidazole, a member of p-quinones and a member of pyrazines.


The molecule <smiles>Oc1ccc(cc1O)\C=C1/Oc2cc([O-])cc(O)c2C1=O</smiles> <smiles>Oc1ccc(cc1O)\C=C1/Oc2cc([O-])cc(O)c2C1=O</smiles> is an organic anion that is the conjugate base of aureusidin, arising from selective deprotonation of the hydroxy group at position 6 of the benzofuran moiety; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>C1=CC=C(C2=C1NC=3C(=CC=CC3N2)C(=O)O)C(=O)O</smiles> <smiles>C1=CC=C(C2=C1NC=3C(=CC=CC3N2)C(=O)O)C(=O)O</smiles> is A member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It is a conjugate acid of 5,10-dihydrophenazine-1,6-dicarboxylate . It is also related to or classified as amino dicarboxylic acid , phenazines .


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)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(4-fluorobenzyl)-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>COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl</smiles> <smiles>COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl</smiles> is A non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine. Its functional parent is N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine . Its functional parent is methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate . It is also related to or classified as dichlorobenzene  . It is also related to or classified as methyl ester  . It is also related to or classified as quinolines , non-proteinogenic amino acid derivative .


The molecule <smiles>N[C@H](CC(=O)c1ccccc1N)C(O)=O</smiles> <smiles>N[C@H](CC(=O)c1ccccc1N)C(O)=O</smiles> is A kynurenine that has D configuration. It has the role of human metabolite . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as kynurenine  .


The molecule <smiles>OC(=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>OC(=O)c1cc(O)c(O)c(O)c1</smiles> is A trihydroxybenzoic acid in which the hydroxy groups are at positions 3, 4, and 5. It has the role of geroprotector . It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of cyclooxygenase 2 inhibitor . It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor . It has the role of apoptosis inducer . It has the role of astringent . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of gallate . It is also related to or classified as trihydroxybenzoic acid .


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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)NC(=O)C)CO)O)CO)O)O)O)O</smiles> is a linear amino pentasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3) and (1->3) sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@@H]1O[C@@H](OCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#9. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)CO)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)O)O</smiles> is a branched amino heptasaccharide consisting of a linear tetrasaccharide of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3), (1->4) and (1->4), to the galactose residue proximal to the reducing end is also linked (2->3) an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl trisaccharide side-chain. The carbohydrate moiety of ganglioside GT1c. It is an amino heptasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC1=CC(=C(C=C1O)[NH2+]C2=NC=NC3=C2C=CC(=C3)OCC4=CC=CC=C4)F</smiles> is an organic cation obtained by protonation of the secondary amino function of ZM 323881. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a ZM 323881.


The molecule <smiles>CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O</smiles> is a tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3beta-, 5-, 6beta-, 10-, and 16- positions are substituted by hydroxy groups. It has a role as a phytotoxin, an antihypertensive agent, a metabolite and a neuromuscular agent. It is a tetracyclic diterpenoid, a pentol, a tertiary alcohol, a secondary alcohol and an acetate ester. It derives from a hydride of a grayanotoxane.


The molecule <smiles>COC1=C(NC2=NC=C(Cl)C(=N2)C2=CNC3=CC=CC=C23)C=CC(=C1)N1CCC(N)CC1</smiles> <smiles>COC1=C(NC2=NC=C(Cl)C(=N2)C2=CNC3=CC=CC=C23)C=CC(=C1)N1CCC(N)CC1</smiles> is A member of the class of indoles that is 1H-indole substituted by a 2-[4-(4-aminopiperidin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl group at position 3. It is an orally bioavailable dual inhibitor of ALK and IGF1R with Ki value of 0.75 nM for ALK. It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of apoptosis inducer .   It is also related to or classified as organochlorine compound  . It is also related to or classified as indoles , monomethoxybenzene , aminopyrimidine , aminopiperidine , secondary amino compound , tertiary amino compound .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2OCCCCCCN)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2OCCCCCCN)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear tetrasaccharide derivative that is the 6-aminohexyl glycoside of the tetrasaccharide alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranose. It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C(=O)([C@H](OC(C=1C=C(C(=C(C1)O)O)O)=O)[C@@H](O)[C@H](O)[C@H](O)CO)[H]</smiles> <smiles>C(=O)([C@H](OC(C=1C=C(C(=C(C1)O)O)O)=O)[C@@H](O)[C@H](O)[C@H](O)CO)[H]</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of gallic acid with the 2-hydroxy group of D-glucose. It has the role of Camellia sinensis metabolite . Its functional parent is gallic acid . Its functional parent is aldehydo-D-glucose . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)C(=O)CO</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)C(=O)CO</smiles> is A hexose obtained by selective dehydration at the 5-position of D-fructose. Its functional parent is D-fructose . It is also related to or classified as hexose  .


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCCCCCCCCCCCCCCCCCOC4OC(C)C(O)CC4O</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCCCCCCCCCCCCCCCCCOC4OC(C)C(O)CC4O</smiles> is conjugate base of bhos#38-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O</smiles> is a (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate in which the 4-deoxygluc-4-enosyluronic acid component has beta-D configuration. It is a conjugate acid of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-).


The molecule <smiles>C1=CC(=CC=C1C(=O)O)C(=O)O</smiles> is a benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids. It is a conjugate acid of a terephthalate(1-).


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O</smiles> is conjugate base of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid. It is also related to or classified as bile acid anion .


The molecule <smiles>OC1=C(C2=C(N1)C=CC(=C2)C#N)C1=NC=C(CN2CCOCC2)C=C1</smiles> <smiles>OC1=C(C2=C(N1)C=CC(=C2)C#N)C1=NC=C(CN2CCOCC2)C=C1</smiles> is A member of the class of hydroxyindoles that is 1H-indole substituted by hydroxy, 5-(morpholin-4-ylmethyl)pyridin-2-yl, and cyano groups at positions 2, 3 and 5, respectively. It is a potent, brain permeable inhibitor of human GSK3alpha and GSK3beta with Ki of 6.9 nM and 31 nM, respectively. The drug was being developed by AstraZeneca for the treatment of Alzheimer's disease (clinical trial now discontinued). It has the role of tau aggregation inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as pyridines , morpholines , tertiary amino compound , hydroxyindoles .


The molecule <smiles>O=C(NC[C@H](O)C[C@@H](N)CC(=O)NCCC(=N)N)/C=C/C=C\C</smiles> <smiles>O=C(NC[C@H](O)C[C@@H](N)CC(=O)NCCC(=N)N)/C=C/C=C\C</smiles> is Sperabillin A. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O</smiles> is the (-)-enantiomer of quinic acid. It is a conjugate acid of (-)-quinate . It is also related to or classified as quinic acid .


The molecule <smiles>C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3)O)(CCCC2(C)C)C)OC(=O)C</smiles> is a labdane diterpenoid that is isolated from the fruits of Vitex trifolia L. and Vitex agnus-castus It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is an acetate ester, a carbobicyclic compound, a labdane diterpenoid, a tertiary alcohol and a butenolide.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#38. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by protonation of the amino group and deprotonation of the two carboxy groups of Ala-Asp. It is a conjugate base of an Ala-Asp.


The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 4-hydroxybenzoic acid by a sodium ion. It has a role as an algal metabolite and a plant metabolite. It contains a 4-hydroxybenzoate.


The molecule <smiles>C(=C(Cl)Cl)Cl</smiles> is a member of the class of chloroethenes that is ethene substituted by chloro groups at positions 1, 1 and 2. It has a role as an inhalation anaesthetic and a mouse metabolite.


The molecule <smiles>[H][C@@]12C=C[C@](O)(CO)[C@]1([H])[C@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]12C=C[C@](O)(CO)[C@]1([H])[C@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A cyclopentapyran that is 7-deoxyloganin with a methyl and hydrogen replaced by hydroxy and hydroxymethyl groups at position 7. It has the role of metabolite . Its functional parent is 7-deoxyloganin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as enoate ester  . It is also related to or classified as cyclopentapyran , monosaccharide derivative .


The molecule <smiles>[H]C(Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O)=NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H]C(Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O)=NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide. It has the role of Escherichia coli metabolite . It is a conjugate acid of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide(4-) . It is also related to or classified as 1-(phosphoribosyl)imidazolecarboxamide .


The molecule <smiles>CCn1nc(C(O)=O)c(=O)c2cc3OCOc3cc12</smiles> <smiles>CCn1nc(C(O)=O)c(=O)c2cc3OCOc3cc12</smiles> is A member of the class of  cinnolines  that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections. It has the role of antiinfective agent . It has the role of antibacterial drug . It is also related to or classified as oxo carboxylic acid , oxacycle , cinnolines .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylglucose consisting of a beta-L-fucosyl residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is beta-L-fucose . It is also related to or classified as glycosylglucose .


The molecule <smiles>C(=O)(/C=C/C1=CC=C(O)C(O)=C1)O[C@@]2(C[C@@H](O)[C@@H]([C@@H](C2)O)O)C(O)=O</smiles> <smiles>C(=O)(/C=C/C1=CC=C(O)C(O)=C1)O[C@@]2(C[C@@H](O)[C@@H]([C@@H](C2)O)O)C(O)=O</smiles> is an alkyl caffeate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with the 1-hydroxy group of (-)-quinic acid. It has the role of Camellia sinensis metabolite . It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of NF-kappaB inhibitor . Its functional parent is trans-caffeic acid .  It is also related to or classified as alkyl caffeate ester  . It is also related to or classified as quinic acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)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=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4R,7R,8R)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-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>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#38. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C=CO2</smiles> is the simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4. It is a member of chromones and an enone.


The molecule <smiles>C1C=CC(=O)O[C@H]1C[C@@H]2CC(=O)C=C(O2)/C=C/C3=CC=CC=C3</smiles> is a pyranone isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line. It has a role as an antineoplastic agent and a plant metabolite. It is a member of 2-pyranones and a member of 4-pyranones.


The molecule <smiles>C1CC(=NC1)C(=O)O</smiles> is the product resulting from formal oxidation of DL-proline by loss of hydrogen from the nitrogen and from the carbon alpha to the carboxylic acid, with the formation of a C=N bond. It is a conjugate acid of a 1-pyrroline-2-carboxylate. It is a tautomer of a 1-pyrroline-2-carboxylic acid zwitterion.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)C[C@@H](O)C[C@@]31OC2=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)C[C@@H](O)C[C@@]31OC2=O</smiles> is gibberellin A51.  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>OC(=O)CCCCCCC\C=C/C=C/C(=O)C/C=C\CC</smiles> <smiles>OC(=O)CCCCCCC\C=C/C=C/C(=O)C/C=C\CC</smiles> is 13-keto-9Z,11E,15Z-octadecatrienoic acid. It is also related to or classified as octadecatrienoic acid , oxo monocarboxylic acid .


The molecule <smiles>C1CCc2ccccc2C1</smiles> <smiles>C1CCc2ccccc2C1</smiles> is an ortho-fused bicyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene. It is also related to or classified as ortho-fused bicyclic hydrocarbon , tetralins .


The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O</smiles> is 5-dehydro-2-deoxy-D-gluconate. Its functional parent is D-gluconate . It is also related to or classified as ketoaldonate  .


The molecule <smiles>NC=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CS(=O)C)[C@@H](O)[C@H]3O</smiles> <smiles>NC=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CS(=O)C)[C@@H](O)[C@H]3O</smiles> is A member of the class of adenosines obtained by replacement of the 5'-hydroxy group of adenosine by a methylsulfinyl group. It has the role of Camellia sinensis metabolite . It has the role of human urinary metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as adenosines .


The molecule <smiles>C1=CC=CC2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)O)[H]</smiles> <smiles>C1=CC=CC2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)O)[H]</smiles> is A member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at position 1 by a carboxy group (the 1R,10aS-diastereomer). It has the role of bacterial metabolite . It is a conjugate acid of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate . It is also related to or classified as aromatic amino acid , phenazines .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3S,9R,10R)-16-(dimethylamino)-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-methylamino]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[17O]</smiles> <smiles>[17O]</smiles> is the stable isotope of oxygen with relative atomic mass 16.999131. The least abundant (0.038 atom percent) isotope of naturally occurring oxygen. It is also related to or classified as oxygen atom  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#36-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCC1=C[C@H]2C[C@]3([C@@H]1[NH+](C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC</smiles> is an ammonium ion resulting from thr protonation of the tertiary amino group of catharanthine. It is a conjugate acid of a catharanthine.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O</smiles> is a D-glucoside that is derived by formal reaction of the primary hydroxy group of sphingosine at the anomeric position of D-glucose. It derives from a sphingosine. It is a conjugate base of a D-glucosylsphingosine(1+).


The molecule <smiles>CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O</smiles> is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 2 is substituted by a 3-phenoxyphenyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the calcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a non-narcotic analgesic and a drug allergen. It is a conjugate acid of a fenoprofen(1-).


The molecule <smiles>C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)n1cncn1</smiles> <smiles>C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)n1cncn1</smiles> is A member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a tricyclohexylstannyl group. It is also related to or classified as triazoles , organotin acaricide .


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=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)CC3=CC=C(C=C3)F</smiles> is N-[(4S,7S,8R)-5-[(4-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>[H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1</smiles> <smiles>[H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1</smiles> is A catechin with (2R,3R)-configuration. It has the role of antioxidant . It is also related to or classified as catechin  . It is also related to or classified as polyphenol .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NP(O)O</smiles> is a derivative of phosphorous acid in which one of the acidic hydroxy groups has been replaced by amino.


The molecule <smiles>C=1(C=CC([N+](=O)[O-])=CC1)OC([C@@H](NC(OC(C)(C)C)=O)CC(N)=O)=O</smiles> <smiles>C=1(C=CC([N+](=O)[O-])=CC1)OC([C@@H](NC(OC(C)(C)C)=O)CC(N)=O)=O</smiles> is Boc-Asn-OPhNO2. Its functional parent is 4-nitrophenol . It is also related to or classified as primary carboxamide  . It is also related to or classified as carbamate ester , C-nitro compound , L-asparagine derivative .


The molecule <smiles>CN1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)C1=CN=C(N)C(=N1)C(=O)NC1=CC=CN=C1</smiles> <smiles>CN1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)C1=CN=C(N)C(=N1)C(=O)NC1=CC=CN=C1</smiles> is A member of the class of pyrazines that is pyrazine substituted by (pyridin-3-yl)aminocarbonyl, amino, and 4-(4-methylpiperazine-1-sulfonyl)phenyl groups at positions 2, 3 and 6, respectively. It is a potent inhibitor of GSK3alpha and GSK3beta (IC50 values of 0.9 and 4.9 nM, respectively) and increases bone mass (via Wnt activation) in rats. It has the role of Wnt signalling activator . It has the role of antineoplastic agent . It has the role of bone density conservation agent . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines , aromatic amine , pyrazines , N-methylpiperazine .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#36. It is also related to or classified as organic molecular entity .


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](O8)CO)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-arabinofuranosyl-(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 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>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of thyroxine. It is a thyroxine and a D-tyrosine derivative. It is an enantiomer of a L-thyroxine.


The molecule <smiles>C1=CC(=C(C=C1O)Cl)O</smiles> is a benzenediol that consists of hydroquinone bearing a single chloro substituent. It has a role as a metabolite. It is a member of monochlorobenzenes and a member of chlorohydroquinones.


The molecule <smiles>O=C1N[C@@H](CC2=C(NC=3C2=CC=CC3)C(C)(C)C=C)C(=O)N[C@H]1CC4=C(NC=5C4=CC=CC5)C(C)(C)C=C</smiles> <smiles>O=C1N[C@@H](CC2=C(NC=3C2=CC=CC3)C(C)(C)C=C)C(=O)N[C@H]1CC4=C(NC=5C4=CC=CC5)C(C)(C)C=C</smiles> is 2-(1,1-Dimethyl-2-propenyl)cyclo[L-Trp-2-(1,1-dimethyl-2-propenyl)-L-Trp-]. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>OC[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of D-erythritol 4-phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of aureusidin via a glycosidic linkage. It is a beta-D-glucoside and a hydroxyaurone. It derives from an aureusidin.


The molecule <smiles>[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(C)C</smiles> <smiles>[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(C)C</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. It has the role of metabolite . It has the role of allergen . Its functional parent is abietic acid . It is a conjugate acid of dehydroabietate . It is also related to or classified as monocarboxylic acid , abietane diterpenoid , carbotricyclic compound .


The molecule <smiles>O1[C@@H]([C@H](OC(=O)C=2C=C(OC)C(O)=C(O)C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C=C4</smiles> <smiles>O1[C@@H]([C@H](OC(=O)C=2C=C(OC)C(O)=C(O)C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C=C4</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. It has the role of Camellia sinensis metabolite . It has the role of anti-inflammatory agent . Its functional parent is (-)-epicatechin .    It is also related to or classified as flavans  . It is also related to or classified as monomethoxybenzene , polyphenol , gallate ester .


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)OC[C@H]1C)C)OC)C</smiles> is 4-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-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>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@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a lactose and a beta-D-GlcpNAc-(1->6)-beta-D-Galp.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#36. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC/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,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).


The molecule <smiles>[Cl-]</smiles> is a halide anion formed when chlorine picks up an electron to form an an anion. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a halide anion and a monoatomic chlorine. It is a conjugate base of a hydrogen chloride.


The molecule <smiles>C/C/1=C\\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2</smiles> is a germacranolide with formula C17H22O4, originally isolated from Liriodendron tulipifera. It exhibits anti-cancer and anti-oxidant properties. It has a role as an antineoplastic agent, an antioxidant and a plant metabolite. It is a germacranolide and an acetate ester.


The molecule <smiles>[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O</smiles> <smiles>[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O</smiles> is tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has the role of geroprotector . It has the role of antibacterial drug . It has the role of antimalarial . It has the role of immunomodulator . It has the role of anti-inflammatory agent . It is also related to or classified as tetracyclines .


The molecule <smiles>COC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=NC=N2)C=CC(=C1)N1CCC(CC1)N1CCN(C)CC1</smiles> <smiles>COC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=NC=N2)C=CC(=C1)N1CCC(CC1)N1CCN(C)CC1</smiles> is A member of the class of diamino-1,3,5-triazines that is 1,3,5-triazine-2,4-diamine in which the amino groups at positions 2 and 4 are respectively carrying 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl and 2-(propan-2-ylsulfonyl)phenyl substituents. It is a potent inhibitor of anaplastic lymphoma kinase (ALK), Ack and ROS1 activity (IC50 values are 3.5, 5.8 and 8.9 nM respectively) and exhibits anti-cancer properties. It has the role of EC 6.1.1.6 (lysine--tRNA ligase) inhibitor . It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of apoptosis inducer .    It is also related to or classified as sulfone  . It is also related to or classified as monomethoxybenzene , piperidines , aromatic amine , diamino-1,3,5-triazine , N-methylpiperazine , secondary amino compound .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=C\[C@H](C/C=C\CCCCC)O)/C=C\C/C=C\CCCC(=O)[O-]</smiles> <smiles>C(=C\[C@H](C/C=C\CCCCC)O)/C=C\C/C=C\CCCC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of 12(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HETE anion , icosanoid anion .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1</smiles> is A catechin derivative having (2R,3R)-configuration. It has the role of plant metabolite . It is also related to or classified as catechin  .


The molecule <smiles>NC(=O)N1c2ccccc2C2OC2c2ccccc12</smiles> <smiles>NC(=O)N1c2ccccc2C2OC2c2ccccc12</smiles> is an  epoxide and metabolite of carbamazepine. It has the role of drug metabolite . It has the role of allergen . It has the role of marine xenobiotic metabolite . Its functional parent is carbamazepine . It is also related to or classified as epoxide  . It is also related to or classified as dibenzoazepine  . It is also related to or classified as ureas .


The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)O)[H]</smiles> <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)O)[H]</smiles> is (1S)-1-hydroxy-luvungin A. It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as organic heterohexacyclic compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#34-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-13-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-13-hydroxytridec-2-enoic acid. It is a conjugate acid of an oscr#21(1-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diglyceride with palmitoyl and oleoyl as the two acyl groups. It derives from an oleic acid and a hexadecanoic acid.


The molecule <smiles>CC(C)C[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-leucine and glycine residues. It has a role as a metabolite. It is a tautomer of a Leu-Gly zwitterion.


The molecule <smiles>O(C/C(=C/C)/C(O)=O)C(=O)/C(/C)=C\C</smiles> <smiles>O(C/C(=C/C)/C(O)=O)C(=O)/C(/C)=C\C</smiles> is 2-Butenoic acid, 2-methyl-, 2-carboxy-2-butenyl ester, (Z,Z)-. It is also related to or classified as fatty acid ester  .


The molecule <smiles>OC(=O)CC(=CC=C(O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC(=CC=C(O)C(O)=O)C(O)=O</smiles> is 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid. It is a conjugate acid of 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C=CC[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C=CC[C@@]21OC3=O</smiles> is A C19-gibberellin initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the absence of the OH at C-2 and the presence of a double bond between C-3 and C-3 (gibbane numbering). It has the role of mouse metabolite . It has the role of plant metabolite .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A macrolide antibiotic that is tylonolide having 6-deoxy-beta-D-allopyranosyl and  beta-D-mycaminosyl residues attached to two of its hydroxy groups.. Its functional parent is tylactone . It is also related to or classified as aldehyde  .  It is also related to or classified as enone  . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .


The molecule <smiles>Nc1cncn1C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1cncn1C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is 5-amino-1-(5-phospho-D-ribosyl)imidazole. It is a conjugate acid of 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium . It is also related to or classified as aminoimidazole , 1-(phosphoribosyl)imidazole .


The molecule <smiles>C1(=CC=2O[C@@H]([C@@H](CC2C(=C1)O)OC(C3=CC(=C(C(=C3)O)O)O)=O)C4=CC=C(C=C4)O)O</smiles> <smiles>C1(=CC=2O[C@@H]([C@@H](CC2C(=C1)O)OC(C3=CC(=C(C(=C3)O)O)O)=O)C4=CC=C(C=C4)O)O</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epiafzelechin. It has the role of Camellia sinensis metabolite . Its functional parent is (-)-epiafzelechin .   It is also related to or classified as flavans  . It is also related to or classified as polyphenol , gallate ester .


The molecule <smiles>O[C@H]1CN[C@H](C1)C(O)=O</smiles> <smiles>O[C@H]1CN[C@H](C1)C(O)=O</smiles> is A 4-hydroxy-D-proline in which the hydroxy group at position 4 has R-configuration. It has the role of metabolite . It has the role of mouse metabolite . It is also related to or classified as 4-hydroxy-D-proline  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)OCCCCCN)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O</smiles> is a linear trisaccharide derivative consisting of N-acetyl-alpha-D-glucosamine, alpha-L-rhamnose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2) and (1->4) with the N-acetylgalactosamine residue linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.


The molecule <smiles>OCC=Cc1ccc(O)cc1</smiles> <smiles>OCC=Cc1ccc(O)cc1</smiles> is A primary alcohol being cinnamyl alcohol hydroxylated at C-4 of the phenyl ring. It has the role of plant metabolite . Its functional parent is cinnamyl alcohol . It is also related to or classified as primary alcohol  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#34. It is also related to or classified as organic molecular entity .


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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@@H]([C@H](O[C@H]([C@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)CO)O)CO)O)O)CO)O)O)O)O</smiles> is a linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4). It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@H]2[C@@H](CC(O2)CCO)C)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A metabolite M17 in which the hydroxy group at position 3 of residue 1 [(2S,3R,4R,6E)-3,8-dihydroxy-4-methyl-2-(methylamino)oct-6-enamide] has undergone addition to the double bond at position 6 to afford the corresponding dioxolane ring. It has a role as a drug metabolite. It is a cyclosporin A derivative and a member of oxolanes. It derives from a cyclosporin A metabolite M17.


The molecule <smiles>CCOC/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan and a member of guaiacols.


The molecule <smiles>CCC1=C(C)\C2=C\C3=C(CC)C(C)=C(\C=C4/N=C(/C=C5\N\C(=C/C1=N2)C(C)=C5CCC([O-])=O)C(CCC([O-])=O)=C4C)N3C</smiles> <smiles>CCC1=C(C)\C2=C\C3=C(CC)C(C)=C(\C=C4/N=C(/C=C5\N\C(=C/C1=N2)C(C)=C5CCC([O-])=O)C(CCC([O-])=O)=C4C)N3C</smiles> is N-methylmesoporphyrin(2-). It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as mesoporphyrins .


The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A lysophosphatidylcholine in which the acyl group contains 20 carbons with 3 double bonds. If R1 is an acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is an acyl group then the molecule is a 2-acyl-sn-glycero-3-phosphocholine. It is also related to or classified as lysophosphatidylcholine  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino trisaccharide comprising of 2-acetamido-2-deoxy-beta-D-glucopyranosyl residue (1->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to D-glucose. It has the role of human metabolite . It is also related to or classified as amino trisaccharide .


The molecule <smiles>C(CCC)C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC(O)=O)O1</smiles> <smiles>C(CCC)C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC(O)=O)O1</smiles> is an 11,12-EET in which the epoxy moiety has 11S,12R-configuration. It has the role of human xenobiotic metabolite . It is a conjugate acid of (11S,12R)-EET(1-) . It is also related to or classified as 11,12-EET  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2CCC(C)(C=C)OC2(C)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2CCC(C)(C=C)OC2(C)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> is 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside derived from linalool 3,7-oxide. It has the role of Camellia sinensis metabolite . It is also related to or classified as 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9R,10S)-16-[[cyclohexyl(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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#34. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an 11-HETE(1-) that is the conjugate base of 11(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11(R)-HETE. It is an enantiomer of an 11(S)-HETE(1-).


The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a 2-(2-hydroxyacyl)sphingosine in which the ceramide N-acyl group is specified as 2-hydroxypalmitoyl. It has a role as a mouse metabolite. It derives from a 2-hydroxyhexadecanoic acid.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+])OO2)O</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CCCC1=C(C(O)=O)C(CO)=CO1</smiles> <smiles>CCCC1=C(C(O)=O)C(CO)=CO1</smiles> is A member of the class of furans that is furan substituted by propyl, carboxy and hydroxymethyl groups at positions 2, 3 and 4, respectively. It is an inducer of antibiotic biosynthesis in Streptomyces species. It has the role of bacterial metabolite .   It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as furans , monocarboxylic acid .


The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is dianion of dTDP-6-deoxy-beta-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>N[C@@H](CC(=O)c1ccccc1N)C([O-])=O</smiles> <smiles>N[C@@H](CC(=O)c1ccccc1N)C([O-])=O</smiles> is A L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of L-kynurenine . It has the role of human metabolite . It is also related to or classified as L-alpha-amino acid anion  . It is also related to or classified as kynureninate  .


The molecule <smiles>OCCc1ccccc1</smiles> <smiles>OCCc1ccccc1</smiles> is A primary alcohol that is ethanol substituted by a phenyl group at position 2. It has the role of plant growth retardant . It has the role of fragrance . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as benzenes .


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


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N/C=N\\[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N</smiles> is a 1-(phosphoribosyl)imidazolecarboxamide that is the 5-(5-phospho-beta-D-ribosylamino)methylidene derivative of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-).


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#32-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C/C(=C\\C=C\\C=O)/C=C/C=O</smiles> is a 1,8-dialdehyde compound having double bonds in the 2-, 4- and 6-positions and a methyl substituent at the 4-position. It is an enal, a dialdehyde and an apo carotenoid.


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)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[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)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)CO)O)O</smiles> is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)[O-])C(=O)N.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of avibactam. Used in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor, an antibacterial drug and an antimicrobial agent. It contains an avibactam(1-).


The molecule <smiles>CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC</smiles> <smiles>CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC</smiles> is A sulfonated xanthene dye of absorption wavelength 573 nm and emission wavelength 591 nm. It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>OC(=O)c1ccc2ccccc2c1O</smiles> <smiles>OC(=O)c1ccc2ccccc2c1O</smiles> is A naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a  xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms. It has the role of fungal xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . Its functional parent is 2-naphthoic acid . It is a conjugate acid of 1-hydroxy-2-naphthoate . It is also related to or classified as naphthols , naphthoic acid , hydroxy monocarboxylic acid .


The molecule <smiles>CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12</smiles> <smiles>CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12</smiles> is A thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It was formerly used (particularly as the monomethanesulfonic acid salt) as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has the role of mutagen . It has the role of schistosomicide drug . Its functional parent is lucanthone . It is also related to or classified as thioxanthenes .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC=2C=CC=CC2)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC=2C=CC=CC2)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> is A 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as 2-phenylethyl. It has the role of Camellia sinensis metabolite . Its functional parent is 2-phenylethanol . It is also related to or classified as 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside  .


The molecule <smiles>CCCN(CCN1CCN(CC1)C2=CC=C(C=C2)C=3C=CC(=C(C3)O)O)[C@@]4(CCC5=C(C=CC=C5O)C4)[H]</smiles> <smiles>CCCN(CCN1CCN(CC1)C2=CC=C(C=C2)C=3C=CC(=C(C3)O)O)[C@@]4(CCC5=C(C=CC=C5O)C4)[H]</smiles> is D-520. It has the role of dopamine agonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#32. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])N</smiles> is an aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid. It has a role as an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is an aromatic amino-acid anion and an aminobenzoate. It derives from a benzoate. It is a conjugate base of a 4-aminobenzoic acid.


The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N)O)O</smiles> is a member of the class of tetracyclines that is anhydrotetracycline in which the two methyl groups attached to the nitrogen have both been replaced by hydrogen. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion.


The molecule <smiles>CCCCCCCCC1=CC=CO1</smiles> is a member of the class of furans that is furan substituted by an octyl group at position 2. It has a role as a metabolite. It derives from a hydride of a furan.


The molecule <smiles>[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O)O)([O-])=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O)O)([O-])=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is 1,1',2-trilinoleoyl-2'-palmitoleoyl-cardiolipin(2-). Its functional parent is linoleate . Its functional parent is palmitoleate . It is also related to or classified as cardiolipin 70:7(2-)  .


The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is monoanion of cob(I)alamin arising from deprotonation of the phosphate OH group; major species at pH 7.3. It has the role of cofactor . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC(CO)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC(CO)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylglycerol that is 2-O-(beta-D-glucosyl)glycerol in which the hydroxy group at position 4 of the glucose ring has been converted to the corresponding beta-D-galactopyranoside. Its functional parent is beta-lactose . It is also related to or classified as glycosylglycerol .


The molecule <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N</smiles> <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N</smiles> is A 1-(phosphoribosyl)imidazolecarboxamide that is acadesine in which the hydroxy group at the 5' position has been converted to its monophosphate derivative. It has the role of cardiovascular drug . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is acadesine . It is a conjugate acid of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) . It is also related to or classified as aminoimidazole , 1-(phosphoribosyl)imidazolecarboxamide .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC(C2CCC(O2)(C=C)C)(C)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC(C2CCC(O2)(C=C)C)(C)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> is A disaccharide derivative obtained by formal condensation of the hydroxy group of linalool 3,6-oxide with the anomeric centre of beta-D-xylosyl-(1->6)-beta-D-glucose. It has the role of Camellia sinensis metabolite . It is also related to or classified as glycoside  . It is also related to or classified as oxolanes , disaccharide derivative .


The molecule <smiles>N1=CN=C2C(=N1)NC(NC2=O)=O</smiles> <smiles>N1=CN=C2C(=N1)NC(NC2=O)=O</smiles> is A pyrimidotriazine that is 5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is also related to or classified as pyrimidotriazine , carbonyl compound .


The molecule <smiles>N[C@H]1CC[C@@H](C1)C(O)=O</smiles> <smiles>N[C@H]1CC[C@@H](C1)C(O)=O</smiles> is (+)-TACP. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#32. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5</smiles> is a benzophenanthridine alkaloid isolated from the root of Zanthoxylum simulans, Chelidonium majus L., and other Papaveraceae. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an antibacterial agent and an antineoplastic agent. It is a benzophenanthridine alkaloid and an organic cation.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)NC(=O)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is a galactotriose that is beta-D-galatopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by alpha-D-galactopyranosyl residues.


The molecule <smiles>Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c([O-])c2=O</smiles> <smiles>Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c([O-])c2=O</smiles> is A flavonol oxoanion that is the conjugate base of myricetin, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonol oxoanion  .


The molecule <smiles>CC(=O)[C@H]([NH3+])C([O-])=O</smiles> <smiles>CC(=O)[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-2-amino-3-oxobutanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of L-2-amino-3-oxobutanoate . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>CC(=O)[C@H](N)C(O)=O</smiles> <smiles>CC(=O)[C@H](N)C(O)=O</smiles> is L-2-amino-3-oxobutanoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of L-2-amino-3-oxobutanoate . It is also related to or classified as 2-amino-3-oxobutanoic acid  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)CO)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)CO)[C@H](O)CO</smiles> is A glycosyl alditol consisting of alpha-D-galactofuranosyl and D-galactitol residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-galactofuranose . Its functional parent is galactitol . It is also related to or classified as glycosyl alditol .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC2=CC=CC=C2)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC2=CC=CC=C2)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> is A 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as benzyl. It has the role of Camellia sinensis metabolite . Its functional parent is benzyl alcohol . It is also related to or classified as 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside  .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4R,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#30-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[NH2+]C[C@@H](C1=CC=C(C=C1)O)O</smiles> is an organic cation that is the conjugate acid of D-synephrine, arising from protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a D-synephrine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(CC(=O)[C@H](C3(C)C)O)C</smiles> is a phytocassane that is (+)-phytocassane A in which the hydroxy group at position 2 has been oxidised to the corresponding ketone, while the keto group at position 3 has been reduced to give the corresponding 3alpha hydroxy group. It is a phytocassane, a diketone and a secondary alpha-hydroxy ketone.


The molecule <smiles>[Mg+]</smiles> <smiles>[Mg+]</smiles> is magnesium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as magnesium cation .