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)CC4=CC=NC=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)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3</smiles> is an organic heteropentacyclic compound and furan diterpenoid with formula C20H28O3 obtained from the unsaponifiable fraction of coffee oil (a lipid fraction obtained from coffee beans by organic solvent extraction). It has a role as a plant metabolite, an apoptosis inducer, a hypoglycemic agent, an angiogenesis inhibitor, an antineoplastic agent, an antioxidant and an anti-inflammatory agent. It is an organic heteropentacyclic compound, a tertiary alcohol, a diterpenoid, a member of furans and a primary alcohol.


The molecule <smiles>C[C@H](O)c1ccccc1</smiles> <smiles>C[C@H](O)c1ccccc1</smiles> is the (S)-enantiomer of 1-phenylethanol. It has the role of mouse metabolite . It is also related to or classified as 1-phenylethanol  .


The molecule <smiles>CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of decanoic acid. It has a role as a mouse metabolite. It derives from a decanoic acid. It is a conjugate acid of a S-decanoyl-4'-phosphopantetheine(2-).


The molecule <smiles>C(CCCCCCCC)CCCCCCC[C@@H](C(O)=O)O</smiles> <smiles>C(CCCCCCCC)CCCCCCC[C@@H](C(O)=O)O</smiles> is an optically active form of 2-hydroxyoctadecanoic acid having (S)-configuration. It is a conjugate acid of (S)-2-hydroxyoctadecanoate . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  . It is also related to or classified as 2-hydroxyoctadecanoic acid  .


The molecule <smiles>C(CCC(=O)NCCCCCC(=O)O)CCN</smiles> is the N-(6-aminohexanoyl) derivative of 6-aminohexanoic acid It derives from a hexanoic acid. It is a conjugate acid of a N-(6-aminohexanoyl)-6-aminohexanoate. It is a tautomer of a N-(6-aminohexanoyl)-6-aminohexanoic acid zwitterion.


The molecule <smiles>C1=CC(=CC=C1NCC(=O)O)O</smiles> is a phenol that is the N-(4-hydroxyphenyl) derivative of glycine. Synthesised by reaction of p-aminophenol with chloracetic acid, it is used as a photographic developing agent. It has a role as an allergen. It is a glycine derivative, a member of phenols and a non-proteinogenic alpha-amino acid.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)NC(=O)C)O</smiles> is a tetrasaccharide derivative consisting of alpha-L-rhamnose, alpha-D-galactose, N-acetyl-alpha-D-glucosamine and alpha-L-rhamnose residues in a linear (1->2, (1->3), (1->3) sequence. It is a tetrasaccharide derivative and a glucosamine oligosaccharide.


The molecule <smiles>COc1cc(NC(C)CCCN)c2ncccc2c1</smiles> <smiles>COc1cc(NC(C)CCCN)c2ncccc2c1</smiles> is an N-substituted diamine that is pentane-1,4-diamine substituted by a 6-methoxyquinolin-8-yl group at the N(4) position. It is a drug used in the treatment of malaria and Pneumocystis pneumonia. It has the role of antimalarial .  It is also related to or classified as aminoquinoline  . It is also related to or classified as aromatic ether , N-substituted diamine .


The molecule <smiles>CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC(O)=O</smiles> is the (5Z,7E,9E,14Z,17Z)-isomer of icosapentaenoic acid. It is a conjugate acid of (5Z,7E,9E,14Z,17Z)-icosapentaenoate . It is also related to or classified as icosapentaenoic acid .


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


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#26, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#26.


The molecule <smiles>C1=CC=C(C=C1)C(=O)NCCC[C@@H](C(=O)[O-])NC(=O)C2=CC=CC=C2</smiles> is the conjugate base of N(2),N(5)-dibenzoyl-L-ornithine; major species at pH 7.3. It derives from a L-ornithinate. It is a conjugate base of a N(2),N(5)-diacyl-L-ornithine.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6S,7R,8S)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>IC(Br)C(OCC)=O</smiles> <smiles>IC(Br)C(OCC)=O</smiles> is Ethyl 2-Bromo-2-iodoacetate. Its functional parent is carboxylic acid . It is also related to or classified as organohalogen compound  .


The molecule <smiles>C1C2=CC=CC=C2C3=C1C(=C(C=C3)O)O</smiles> is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 1 and 2. It has a role as a mouse metabolite.


The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-methyloctadecanoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 12-methyloctadecanoic acid. It is a conjugate acid of a 12-methyloctadecanoyl-CoA(4-).


The molecule <smiles>NC(=O)N[C@H]1NC(=O)NC1=O</smiles> <smiles>NC(=O)N[C@H]1NC(=O)NC1=O</smiles> is an optically active form of allantoin having (S)-(+)-configuration. It has the role of mouse metabolite . It is also related to or classified as allantoin  .


The molecule <smiles>CCCCCCCCCCCCOC(=O)CCCCCCCCCCC</smiles> is a dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of dodecan-1-ol. It derives from a dodecan-1-ol.


The molecule <smiles>CC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc(O)cc(O)c1</smiles> <smiles>CC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc(O)cc(O)c1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5-dihydroxyphenylacetic acid. It is a conjugate acid of 3,5-dihydroxyphenylacetyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>O=C(O)C(N)CC1=C(C=C(C=C1C)C)C</smiles> <smiles>O=C(O)C(N)CC1=C(C=C(C=C1C)C)C</smiles> is A non-proteinogenic alpha-amino acid that is phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6. It is also related to or classified as phenylalanine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>S(OC=1C=C2OC(C(O)CC2=C([O-])C1O)C3=CC(OC)=CC=C3)(O)=O</smiles> <smiles>S(OC=1C=C2OC(C(O)CC2=C([O-])C1O)C3=CC(OC)=CC=C3)(O)=O</smiles> is 3,6-dihydroxy-2-(3-methoxyphenyl)-7-(sulfinooxy)-3,4-dihydro-2H-1-benzopyran-5-olate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=CC(=C3)O)O</smiles> is a tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' respectively. It has been isolated from Cyperus teneriffae. It has a role as a plant metabolite. It derives from a flavanone.


The molecule <smiles>O([C@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of D-mannopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-mannopyranosyl and 2-acetamino-2-deoxy-beta-D-glucopyranosyl derivatives, respectively. Its functional parent is beta-D-GlcpNAc-(1->4)-D-Manp . Its functional parent is alpha-D-Manp-(1->3)-D-Manp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC</smiles> is a phosphatidylcholine 40:5 in which the acyl groups at C-1 and C-2 are octadecanoyl and (6Z,9Z,12Z,15Z,18Z)-docosapentaenoyl respectively. It is a phosphatidylcholine 40:5 and a phosphatidylcholine (18:0/22:5). It derives from an octadecanoic acid.


The molecule <smiles>COc1cc2CCN(C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O</smiles> <smiles>COc1cc2CCN(C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O</smiles> is an isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3. It has the role of mouse metabolite . Its functional parent is coclaurine . It is also related to or classified as isoquinoline alkaloid , isoquinolines .


The molecule <smiles>C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C</smiles> is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C37H40O9. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a TRPV1 agonist, a plant metabolite, a neurotoxin and an analgesic. It is a diterpenoid, an ortho ester, a tertiary alpha-hydroxy ketone, a member of phenols, a monomethoxybenzene, an organic heteropentacyclic compound, a carboxylic ester and an enone.


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


The molecule <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is a hydroxypolyether that is nonaethylene glycol in which one of the terminal hydroxy functions is substituted by a lauryl (dodecyl) group. It has a role as a nonionic surfactant, a hepatotoxic agent and a sclerotherapy agent. It derives from a nonaethylene glycol.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCCCCCC)O</smiles> is a N-acylsphingosine 1-phosphate(2-) in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It is a conjugate base of a N-dodecanoylsphingosine 1-phosphate.


The molecule <smiles>C[C@@H](C(O)=O)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</smiles> <smiles>C[C@@H](C(O)=O)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</smiles> is the (S)-enantiomer of methylmalonyl-CoA. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is coenzyme A . It is a conjugate acid of (S)-methylmalonyl-CoA(5-) . It is also related to or classified as methylmalonyl-CoA  .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H](O[C@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C</smiles> is an antiviral lignan isolated from the creosote bush, Larrea tridentata, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by 4-hydroxyphenyl groups at positions 2 and 5 (the 2R,3R,4S,5R stereoisomer). It has a role as an antiviral agent and a metabolite. It is a lignan, a member of oxolanes and a member of phenols.


The molecule <smiles>CC1=CC(=CC(=C1)OC2=CC(=CC(=C2)O)C)O</smiles> is an aromatic ether that is diphenyl ether in which both phenyl groups are substituted at position 3 by a hydroxy group and at position 5 by a methyl group. It has a role as a metabolite. It is an aromatic ether and a member of phenols.


The molecule <smiles>CC[C@@](C)(C(=O)C(=O)O)O</smiles> is the S enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of a (S)-3-hydroxy-3-methyl-2-oxopentanoate. It is an enantiomer of a (R)-3-hydroxy-3-methyl-2-oxopentanoic acid.


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)CC4=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)CC4=CC=CC=C4</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-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>[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O</smiles> is a hexaric acid resulting from formal oxidative ring cleavage of galactose. It has a role as a human metabolite. It is a conjugate acid of a galactarate(1-) and a galactaric acid anion.


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is NMN(+). It is a conjugate acid of NMN zwitterion . It is also related to or classified as nicotinamide mononucleotide .


The molecule <smiles>CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F</smiles> is a member of the class of pyridopyrimidines that is 2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. It has a role as a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, a second generation antipsychotic, a dopaminergic antagonist, a psychotropic drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a pyridopyrimidine, an organofluorine compound, a heteroarylpiperidine and a member of 1,2-benzoxazoles.


The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C=3C(=O)C(C(N)=C(C3C2)O)=C4C(=O)C(=O)C=5C=C6C[C@@H](C)OC(C6=C(C5C4=O)O)=O)C</smiles> <smiles>O=C1O[C@@H](CC=2C1=C(O)C=3C(=O)C(C(N)=C(C3C2)O)=C4C(=O)C(=O)C=5C=C6C[C@@H](C)OC(C6=C(C5C4=O)O)=O)C</smiles> is Plastatin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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)NC(C)C</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)NC(C)C</smiles> is 1-[[(3S,9R,10R)-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]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is nonadecanoic acid substituted by a methyl group at position 18. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a nonadecanoic acid.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).


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)CC(=C)C(=O)[O-])O</smiles> is pentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an itaconyl-CoA.


The molecule <smiles>CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2</smiles> is a ketone that is heptan-3-one substituted by a dimethylamino group at position 6 and two phenyl groups at position 4. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a xenobiotic and an environmental contaminant. It is a tertiary amine, a ketone and a member of benzenes. It derives from a heptan-3-one.


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)C(CNC(=O)/C=C/C(=O)OC)N</smiles> is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-valine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide, a dicarboxylic acid monoester and a methyl ester. It derives from a L-valine and a 3-aminoalanine.


The molecule <smiles>C=1N=CNC1C[C@@H](C(=O)O)O</smiles> <smiles>C=1N=CNC1C[C@@H](C(=O)O)O</smiles> is (S)-3-(imidazol-5-yl)lactic acid. It is a conjugate acid of (S)-3-(imidazol-5-yl)lactate . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  . It is also related to or classified as 3-(imidazol-5-yl)lactic acid  .


The molecule <smiles>CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3</smiles> is a thiazolopyrimidine that is 5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one which is substituted at position 7 by a methyl group and at position 6 by a 2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl group. A potent and long-acting seratonin (5-hydroxytryptamine, 5-HT) antagonist of the subtype 5-HT2 (Ki = 0.39 nM), it is used in the treatment of a variety of disorders including anxiety, depression and schizophrenia. It has little sedative action. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an antipsychotic agent, an anxiolytic drug, an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an organofluorine compound, a member of piperidines and a thiazolopyrimidine.


The molecule <smiles>C=CCC1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is chavicol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and an olefinic compound. It derives from a chavicol. It is a conjugate acid of a chavicol sulfate.


The molecule <smiles>C1=CC=C(C(=C1)C2=COC3=C(C2=O)C(=C(C=C3)OC[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O)OS(=O)(=O)O</smiles> is a polycyclic compound comprising a 5-hydroxy-4H-chromen-4-one core with 3-sulfooxyphenyl and 6-gulonate substituents; which can act as a non-peptide antigen. It has a role as a carbohydrate allergen. It is a conjugate acid of a 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate.


The molecule <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO</smiles> <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-galactopyranoside. Its functional parent is N-acetyl-D-galactosamine .   It is also related to or classified as beta-L-galactoside  . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CC(=C)C(CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a member of the class of xanthones that is 2,3,6,8-tetrahydroxyxanthone substituted by a 2-hydroxy-3-methylbut-3-enyl group at position 1. Isolated from the aerial parts of Hypericum scabrum, it exhibits cytotoxicity for human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a polyphenol and a secondary alcohol.


The molecule <smiles>OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)CO</smiles> <smiles>OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)CO</smiles> is A glycerol phosphate that consists of a linear array of three glycerol units connected by phosphodiester linkages. It is also related to or classified as glycerol phosphate .


The molecule <smiles>CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC([O-])=O</smiles> is the conjugate base of (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-xylopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as glycosylglucose .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (6R,7R,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is the beta-anomer of dTDP-L-rhamnose. It has a role as an Escherichia coli metabolite. It derives from a dTDP-L-mannose. It is a conjugate acid of a dTDP-6-deoxy-beta-L-mannose(2-).


The molecule <smiles>CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O</smiles> is a pyridoisoquinoline that is 1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline which is substituted at positions 2, 3, and 8 by 2-hydroxyethyl, ethyl, and hydroxy groups, respectively, and by methoxy groups at positions 9 and 10 (the 2R,3R,11bS stereoisomer). It is a benzo[a]quinolizidine alkaloid isolated from the Indian medicinal plant Alangium lamarckii. It has a role as a plant metabolite. It is a member of isoquinolines, a member of phenols, a tertiary amino compound, an aromatic ether, a primary alcohol, an isoquinoline alkaloid and a pyridoisoquinoline.


The molecule <smiles>CCCCCCCCCCCCCCCC(=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)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)(3-).


The molecule <smiles>CC1(COC(=O)[C@@H]1O)C</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 3 and two methyl groups at position 4 (the R-stereoisomer). It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (R)-pantoic acid.


The molecule <smiles>OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O</smiles> <smiles>OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O</smiles> is the dianion resulting from the removal of two protons from clondronic acid. It is also related to or classified as organochlorine compound  .


The molecule <smiles>CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)[O-])[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-Pro. It is a tautomer of a Leu-Pro.


The molecule <smiles>CCS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C)C3=CC=C(C=C3)C=CC)CO</smiles> <smiles>CCS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C)C3=CC=C(C=C3)C=CC)CO</smiles> is LSM-39182. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3OC)CO</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3OC)CO</smiles> is an amino trisacharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 2 have been converted into the corresponding 2-O-methyl-beta-D-galactopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)OC)O</smiles> is a dimethoxyflavone that is the 5,7-dimethyl ether derivative of scutellarein. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a scutellarein.


The molecule <smiles>[O-]C(=O)CC[c-]1[nH]cnc1=O</smiles> <smiles>[O-]C(=O)CC[c-]1[nH]cnc1=O</smiles> is conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CN=C(C=N1)C(=O)N</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis. It has a role as an antitubercular agent and a prodrug. It is a member of pyrazines, a N-acylammonia and a monocarboxylic acid amide.


The molecule <smiles>N(CC([O-])=O)C(C=1C=CC(=CC1)N)=O.[Na+]</smiles> <smiles>N(CC([O-])=O)C(C=1C=CC(=CC1)N)=O.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of p-aminohippuric acid. It has the role of diagnostic agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(C)C(CO)O</smiles> is a glycol in which the two hydroxy groups are located at positions 1 and 2 of isopentane. It has a role as a metabolite. It derives from a hydride of an isopentane.


The molecule <smiles>CSCCC=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 3-(methylsulfanyl)propanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide.


The molecule <smiles>C1=CC(=O)OC2=CC3=C(C=CO3)C=C21</smiles> is the simplest member of the class of psoralens that is 7H-furo[3,2-g]chromene having a keto group at position 7. It has been found in plants like Psoralea corylifolia and Ficus salicifolia. It has a role as a plant metabolite.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C=CC(=O)NC1=O</smiles> is a pyrimidone that is uracil with a methyl group substituent at position 1. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.


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


The molecule <smiles>CC[N+](=C1C=CC2=C(C=C(OC2=C1)/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)C(C)(C)C)CCCS(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic trisodium salt having 2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It is an organic sodium salt and a DY-682(2-).


The molecule <smiles>C1=CC(=CN=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO</smiles> <smiles>C1=CC(=CN=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO</smiles> is (2S,3S,4S)-4-(hydroxymethyl)-3-[4-[2-(3-pyridinyl)ethynyl]phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1</smiles> <smiles>Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1</smiles> is A dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of hepatoprotective agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It has the role of EC 2.7.11.18 (myosin-light-chain kinase) inhibitor .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as dihydroxyflavone .


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=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10S)-9-[[cyclopropylmethyl(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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3</smiles> is a dihydroxyflavanone in which the two hydroxy groups are located at positions 5 and 7. A natural product found in Piper sarmentosum and Cryptocarya chartacea. It has a role as an antioxidant, an antineoplastic agent, a vasodilator agent, a neuroprotective agent and a metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one.


The molecule <smiles>C1=CC2=C(C3=NC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C1[N-]2)C6=C(C(=C(C(=C6F)F)F)F)F)C7=C(C(=C(C(=C7F)F)F)F)F)C8=C(C(=C(C(=C8F)F)F)F)F)C=C3)C9=C(C(=C(C(=C9F)F)F)F)F.[Pt+2]</smiles> is a platinum(II) porphyrin compound having four pentafluorophenyl substituents in the 5-, 10-, 15-, and 20-positions. It has a role as a fluorochrome.


The molecule <smiles>Oc1cccc2cc3cccc(O)c3c(O)c12</smiles> <smiles>Oc1cccc2cc3cccc(O)c3c(O)c12</smiles> is an  anthracenetriol that is anthracene substituted by hydroxy groups at positions 1, 8 and 9. It is also related to or classified as anthracenetriol  .


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


The molecule <smiles>C[C@](O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@](O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy-3-methylglutaryl-CoA where the 3-hydroxy-3-methylglutaryl component has (S)-configuration. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of (3S)-3-hydroxy-3-methylglutaryl-CoA(5-) . It is also related to or classified as 3-hydroxy-3-methylglutaryl-CoA  . It is also related to or classified as 3-hydroxy fatty acyl-CoA  .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z)-3-oxoicosenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z)-3-oxoicosenoyl-CoA.


The molecule <smiles>Brc1c(NC2=NCCN2)ccc2nccnc12</smiles> <smiles>Brc1c(NC2=NCCN2)ccc2nccnc12</smiles> is brimonidine. It has the role of alpha-adrenergic agonist . It has the role of antihypertensive agent . It has the role of adrenergic agonist .  It is also related to or classified as secondary amine  . It is also related to or classified as imidazoles , quinoxaline derivative .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP bearing an additional bromo substituent at position 8 on the guanine ring. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has a role as a muscle relaxant and a protein kinase G agonist. It is a 3',5'-cyclic purine nucleotide and an organobromine compound. It derives from a 3',5'-cyclic GMP.


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> is LSM-39215. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@H](O)CC(O)=O</smiles> <smiles>C[C@H](O)CC(O)=O</smiles> is the S-enantiomer of 3-hydroxybutyric acid; a normal human metabolite, that has been found elevated in geriatric patients remitting from depression. It is a conjugate acid of (S)-3-hydroxybutyrate . It is also related to or classified as 3-hydroxybutyric acid  .


The molecule <smiles>COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12</smiles> <smiles>COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12</smiles> is A monomethoxyflavone that is quercetin in which the hydroxy group at position 5 is replaced by a methoxy group. It has the role of plant metabolite . Its functional parent is quercetin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  .


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


The molecule <smiles>C[C@@]1(CSC(=N1)C2=CC=CC=C2O)C(=O)O</smiles> is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole-4-carboxylic acid substituted by a 2-hydroxyphenyl group at position 2 and a methyl group at position 4 (the 4S stereoisomer). It is isolated from the culture broth of Streptomyces sp.KCTC9303 and exhibits potent cytotoxic activites against number of tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a monocarboxylic acid, a member of phenols and a member of 1,3-thiazoles.


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is A macrolide that consists of oxacyclododec-9-ene-2,8-dione bearing four methyl substituents at positions 3, 5, 7 and 11 as well as a hydroxy group at position 4 and an ethyl substituent at position 12. The aglycone of the macrolide antibiotic 10-deoxymethymycin. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCCl</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCCl</smiles> is A fatty amide obtained by the formal condensation of arachidonic acid with 2-chloroethanamine. It is a potent agonist of the CB1 receptor (Ki = 1.4 nM) and also has a low affinity for the CB2 receptor (Ki = 3100 nM). It has the role of CB2 receptor agonist . It has the role of CB1 receptor agonist . It has the role of neuroprotective agent . Its functional parent is arachidonic acid . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as fatty amide , synthetic cannabinoid .


The molecule <smiles>COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)C4=CC=C(C=C4)O)OC)O)O</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a phenolic group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a member of dibenzofurans, a member of catechols and an aromatic ether.


The molecule <smiles>C([C@@H](C(=O)[O-])NC(=O)[C@H]1[C@@H](O1)C(=O)N)[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is a tautomer of a 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine.


The molecule <smiles>CC(O)(CC(O)=O)CC(O)=O</smiles> <smiles>CC(O)(CC(O)=O)CC(O)=O</smiles> is A dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a hydroxy group, while the other is substituted by a methyl group. It has been found to accumulate in urine of patients suffering from HMG-CoA lyase (3-hydroxy-3-methylglutaryl-CoA lyase, EC 4.1.3.4) deficiency. It occurs as a plant metabolite in Crotalaria dura. It has the role of antimetabolite . It has the role of EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor . It has the role of anticholesteremic drug . It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is glutaric acid . It is a conjugate acid of 3-hydroxy-3-methylglutarate(1-) . It is also related to or classified as tertiary alcohol  . It is also related to or classified as dicarboxylic acid , 3-hydroxy carboxylic acid .


The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCCCCCCCC(C)C)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCCCCCCCC(C)C)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin E1. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O([C@@H]1[C@H](OC(O)[C@H](NC(=O)C)[C@H]1O)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> <smiles>O([C@@H]1[C@H](OC(O)[C@H](NC(=O)C)[C@H]1O)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glcopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-L-fucopyranosyl derivative. Its functional parent is alpha-L-Fucp-(1->6)-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C1=CN=C(N1)Cl</smiles> is an imidazole compound having a chloro substituent at the 2-position. It is a conjugate base of a 2-chloroimidazolium ion.


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O</smiles> is A glyco-amino acid compound consisting of an N-acetyl-alpha-D-muramoyl group attached to L-alanine via an amide linkage. It has the role of mouse metabolite . It is a conjugate acid of N-acetyl-alpha-D-muramoyl-L-alaninate . It is also related to or classified as N-acetyl-D-muramoyl-L-alanine  .


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of 7-oxotaurodeoxycholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a 7-oxotaurodeoxycholic acid.


The molecule <smiles>O([C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)C(O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)C(O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is D-mannopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is D-mannopyranose . Its functional parent is beta-D-GlcpNAc-(1->3)-D-Manp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CC(C)/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 alk-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpent-2-enoic acid. It is a methyl-branched fatty acyl-CoA, a short-chain fatty acyl-CoA, an alk-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a 4-methylpent-2-enoyl-CoA(4-).


The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5</smiles> <smiles>C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6S,7S,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)(C)NC1=NC(=O)NC(=N1)N</smiles> is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by an amino group at position 4 and a tert-butylamino group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.


The molecule <smiles>C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is (S)-3-hydroxybutanoyl-CoA. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is (S)-3-hydroxybutyric acid . It is a conjugate acid of (S)-3-hydroxybutanoyl-CoA(4-) . It is also related to or classified as 3-hydroxybutanoyl-CoA  .


The molecule <smiles>CC(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-3-enoic acid. It is a short-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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>CCC[NH+]1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.[Cl-]</smiles> is the anhydrous form of (S)-ropivacaine hydrochloride. It has a role as a local anaesthetic. It contains a (S)-ropivacaine.


The molecule <smiles>[O-]S(=O)(=O)[O-].[Cu+2]</smiles> is a metal sulfate compound having copper(2+) as the metal ion. It has a role as a sensitiser, a fertilizer and an emetic. It contains a copper(2+).


The molecule <smiles>O=C1C2=C(O)C(C3=C4O[C@@](C(=O)OC)([C@H]5OC(=O)C[C@@H]5C)CC(C4=C(O)C=C3)=O)=C(C)C=C2O[C@@](C1)(C(=O)OC)[C@H]6OC(=O)CC6</smiles> <smiles>O=C1C2=C(O)C(C3=C4O[C@@](C(=O)OC)([C@H]5OC(=O)C[C@@H]5C)CC(C4=C(O)C=C3)=O)=C(C)C=C2O[C@@](C1)(C(=O)OC)[C@H]6OC(=O)CC6</smiles> is Xylaromanone A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)[S-])[S-])O)O.O.O.O.[Mo+2]</smiles> is molybdopterin cytosine dinucleotide with coordinated molybdenum. It is a molybdopterin cytosine dinucleotide and a molybdenum coordination entity. It is a conjugate acid of a Mo(V)-molybdopterin cytosine dinucleotide(2-).


The molecule <smiles>COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> <smiles>COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is A polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-hexaprenyl group at position 6. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of 3-demethylubiquinone-6(1-) .  It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as polyprenylbenzoquinone .


The molecule <smiles>O=C1N=C(C=2C=CC=CC2)C(=NN1CC(O)=NC=3C=C(OC)C=C(OC)C3)C4=CC=CC=C4</smiles> <smiles>O=C1N=C(C=2C=CC=CC2)C(=NN1CC(O)=NC=3C=C(OC)C=C(OC)C3)C4=CC=CC=C4</smiles> is hAChE-IN-8. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H](CCCC(C)C)COS(=O)(=O)O</smiles> is the (S)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate. It is a conjugate acid of a (2S)-2,6-dimethylheptyl sulfate. It is an enantiomer of a (2R)-2,6-dimethylheptyl hydrogen sulfate.


The molecule <smiles>CCCCCC</smiles> is an unbranched alkane containing six carbon atoms. It has a role as a non-polar solvent and a neurotoxin. It is an alkane and a volatile organic compound.


The molecule <smiles>CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. A uellow crystalline compound that is virtually insoluble in water but dissolves in most organic solvents. It has a role as an explosive.


The molecule <smiles>C1COCCC1CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> <smiles>C1COCCC1CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> is [(2S,3S)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-pyridin-4-ylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CC[N+]2(C1)[C@@H]3CC[C@H]2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (1S,3R,5R)-3-hydroxy-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium. Its chloride salt is used to treat overactive bladder. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an azabicycloalkane, a tertiary alcohol and a quaternary ammonium ion.


The molecule <smiles>C1[C@H](N=C(S1)N)C(=O)O</smiles> is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has R configuration. It is an enantiomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid. It is a tautomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion.


The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](OC[C@@H]1O)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](OC[C@@H]1O)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is alpha-L-arabinopyranose which has been glycosylated at positions 2 and 3 by alpha-L-arabinopyranosyl and beta-D-glucopyrnaosyl groups, respectively. Its functional parent is beta-D-Glcp-(1->3)-alpha-L-Arap . It is also related to or classified as trisaccharide .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside consisting of (S)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. Its functional parent is (S)-prunasin . It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as nitrile  . It is also related to or classified as cyanogenic glycoside , monosaccharide derivative .


The molecule <smiles>C1CN(CCC1C2=CC=NC=C2)C(=O)C3=NOC(=C3)COC4=CC=CC(=C4)C(F)(F)F</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-trifluoromethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and an organofluorine compound.


The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)OC(=O)[C@@H](C)[C@H](C)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O1)C)O)O)CO)O)CO)O)OC(=O)[C@@H](C)CC</smiles> is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a resin glycoside, a tetrasaccharide derivative and a macrocyclic lactone. It derives from a jalapinolic acid.


The molecule <smiles>C1=CC=C(C(=C1)N)F</smiles> is a derivative of aniline in which the hydrogen at position 2 has been substituted by fluorine. It is used as a pharmaceutical intermediate It is a primary arylamine and a fluoroaniline.


The molecule <smiles>O[C@H](CS(O)(=O)=O)C(O)=O</smiles> <smiles>O[C@H](CS(O)(=O)=O)C(O)=O</smiles> is (S)-3-sulfolactic acid. It is a conjugate acid of (S)-3-sulfonatolactate(2-) . It is also related to or classified as 3-sulfolactic acid  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is 1-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-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]-3-cyclohexyl-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl</smiles> is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is a member of imidazoles, an aryl sulfide, a dichlorobenzene, a member of monochlorobenzenes, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of a butoconazole(1+).


The molecule <smiles>CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]</smiles> is an organic chloride salt comprising of a tetrabutylammonium cation and chloride anion. It is a tetrabutylammonium salt and an organic chloride salt.


The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C(CCC2(C)C)(O)O)C)/C)/C</smiles> is a member of the class of carotenone that is echinenone carrying two additional hydroxy substituents at position 4'. It is a carotenone and an enone. It derives from an echinenone.


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Galp-(1->6)-D-Galf in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as beta-D-Galp-(1->6)-D-Galf  . It is also related to or classified as galactooligosaccharide .


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](ONc2ccc(cc2)-c2ccccc2)O[C@@H]([C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](ONc2ccc(cc2)-c2ccccc2)O[C@@H]([C@H]1O)C(O)=O</smiles> is A glucosiduronic acid that is the O-glucuronide of N-hydroxy-4-aminobiphenyl. Its functional parent is biphenyl-4-amine . It is also related to or classified as glucosiduronic acid .


The molecule <smiles>CC(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)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lactic acid. It derives from a rac-lactic acid. It is a conjugate acid of a lactoyl-CoA(4-).


The molecule <smiles>CC1=CC(OC1=O)O/C=C/2\\C3CC4=CC=CC=C4C3OC2=O</smiles> is an indenofuran that is (3E)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one which is substituted at position 3 by a ({[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene) group. It is an indenofuran and a synthetic strigolactone.


The molecule <smiles>CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC(I)=C(O)C(I)=C1)C(O)=O</smiles> <smiles>CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC(I)=C(O)C(I)=C1)C(O)=O</smiles> is A dipeptide composed of N-acetyl-L-phenylalanine and 3,5-diiodo-L-tyrosine joined together by a peptide linkage. It is a synthetic substrate for pepsin. Its functional parent is 3,5-diiodo-L-tyrosine . Its functional parent is N-acetyl-L-phenylalanine . It is also related to or classified as dipeptide  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside compound having 5-bromouracil as the nucleobase. It has a role as an antineoplastic agent and an antimetabolite.


The molecule <smiles>C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN</smiles> is a glutamic acid derivative in which one of the amino hydrogens of glutamic acid has been replaced by a 4-amino-1-carboxybutyl group. It has a role as a plant metabolite. It is a glutamic acid derivative, an ornithine derivative, a tricarboxylic acid and a non-proteinogenic alpha-amino acid.


The molecule <smiles>CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O</smiles> is an N-acetyl-L-amino acid that is L-arginine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a human metabolite. It is a conjugate acid of a N(alpha)-acetyl-L-argininate.


The molecule <smiles>O[C@H](C#N)c1ccc(O)cc1</smiles> <smiles>O[C@H](C#N)c1ccc(O)cc1</smiles> is A 4-hydroxymandelonitrile that has (S)-configuration. It is also related to or classified as 4-hydroxymandelonitrile  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#36 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#36 and a (3R)-3,20-dihydroxyicosanoic acid. It is a conjugate acid of a bhos#36(1-).


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]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>CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2</smiles> is a carbamate ester that is phenylcarbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(ethoxycarbonyl)amino]phenyl group. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It derives from a phenylcarbamic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linolenic acid with the hydroxy group of ethanol. It has a role as a human metabolite and a plant metabolite. It derives from an alpha-linolenic acid.


The molecule <smiles>CSCC[C@H](NC(C)=O)C([O-])=O</smiles> <smiles>CSCC[C@H](NC(C)=O)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine, obtained by deprotonation of the carboxy group. It is also related to or classified as N-acetylmethioninate  .


The molecule <smiles>C(CC(C[C@H](C)N)=O)(O)=O</smiles> <smiles>C(CC(C[C@H](C)N)=O)(O)=O</smiles> is (5S)-5-amino-3-oxohexanoic acid. Its functional parent is hexanoic acid . It is also related to or classified as delta-amino acid , 3-oxo monocarboxylic acid .


The molecule <smiles>C1CCC(C1)CN2[C@H]([C@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> <smiles>C1CCC(C1)CN2[C@H]([C@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> is [(2R,3R)-6-(benzenesulfonyl)-1-(cyclopentylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C</smiles> is a monocarboxylic acid amide that is butanamide substituted by a diisopropylamino group at position 4, a phenyl group at position 2 and a pyridin-2-yl group at position 2. It is used as a anti-arrhythmia drug. It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of pyridines and a tertiary amino compound.


The molecule <smiles>C[C@H](OS(O)(=O)=O)C(O)=O</smiles> <smiles>C[C@H](OS(O)(=O)=O)C(O)=O</smiles> is (S)-2-O-sulfolactic acid. It is a conjugate acid of (S)-2-O-sulfonatolactate(2-) . It is also related to or classified as 2-O-sulfolactic acid  .


The molecule <smiles>COC1=C(C=CC2=C1O/C(=C\\C3=CC(=C(C=C3)O)O)/C2=O)O</smiles> is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 3' and 4' and a methoxy group at position 7. It has a role as a plant metabolite. It is a methoxyaurone, a hydroxyaurone and a member of catechols. It derives from an aurone.


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=CC[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=CC[C@@]31OC2=O</smiles> is A C19-gibberellin obtained by formal dehydrogenation across the 2,3-position of gibberellin A9. It has the role of mouse metabolite . Its functional parent is gibberellin A9 . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl</smiles> is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-chlorobenzoic acid with the amino group of 2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid. Benafibrate is used for the treatment of hyperlipidaemia. It has a role as a xenobiotic, an environmental contaminant and an antilipemic drug. It is a monocarboxylic acid, an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid amide. It derives from a propionic acid.


The molecule <smiles>CC(=O)C1=CC=C(C=C1)O</smiles> is a monohydroxyacetophenone carrying a hydroxy substituent at position 4'. It has a role as a plant metabolite, a fungal metabolite and a mouse metabolite.


The molecule <smiles>OC(Cc1c[nH]c2cc(O)ccc12)C(O)=O</smiles> <smiles>OC(Cc1c[nH]c2cc(O)ccc12)C(O)=O</smiles> is 2-hydroxy monocarboxylic acid consisting of lactic acid having a 6-hydroxyindol-3-yl group at the 3-position. Its functional parent is rac-lactic acid . It is a conjugate acid of 3-(6-hydroxyindol-3-yl)lactate . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>C1=2OC(=O)C=C(C1=CC=C(C2)O)C</smiles> <smiles>C1=2OC(=O)C=C(C1=CC=C(C2)O)C</smiles> is A hydroxycoumarin that is umbelliferone substituted by a methyl group at position 4. It has the role of hyaluronic acid synthesis inhibitor . It has the role of antineoplastic agent . Its functional parent is umbelliferone . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>CC(=O)Oc1ccc2c(C)cc(=O)oc2c1</smiles> <smiles>CC(=O)Oc1ccc2c(C)cc(=O)oc2c1</smiles> is an acetate ester consiting of umbelliferone carrying a 7-O-acetyl group. It has the role of plant metabolite . Its functional parent is umbelliferone .  It is also related to or classified as acetate ester  . It is also related to or classified as coumarins .


The molecule <smiles>CCO/N=C(/C1=NSC(=N1)NP(=O)(O)O)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-].CC(=O)O.O</smiles> is a hydrate that is the monohydrate form of ceftaroline fosamil acetate. A prodrug for ceftaroline, used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antimicrobial agent, an antibacterial drug and a prodrug. It contains a ceftaroline fosamil acetate.


The molecule <smiles>CC(C)CCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 12-methyltridec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.


The molecule <smiles>CC(=O)OC(=O)C</smiles> is an acyclic carboxylic anhydride derived from acetic acid. It has a role as a metabolite and a reagent.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C(/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a HETE anion that is the conjugate base of 10-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 10-HETE.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> is an amino monosaccharide that consists of N-acetyl-beta-D-glucosamine substituted at position 6 by a sulfo group. Its functional parent is N-acetyl-D-glucosamine . It is also related to or classified as glucosamine sulfate , amino monosaccharide .


The molecule <smiles>C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the trianion formed from L-ascorbic acid 6-phosphate by deprotonation of the 3-hydroxy group and of both hydroxy groups of the phosphate function; principal species at pH 7.3. It is a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of a L-ascorbic acid 6-phosphate.


The molecule <smiles>O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O</smiles> <smiles>O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O</smiles> is an amino disaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-fucopyranoside. Its functional parent is N-acetyl-alpha-D-glucosamine .    It is also related to or classified as beta-L-fucoside  . It is also related to or classified as acetamides , amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(O)C(C3OCC(O)C(O)C3O)=C4OC(=CC(=O)C4=C2O)C5=CC=C(OC6OC(C(O)C(O)C6O)CO)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(O)C(C3OCC(O)C(O)C3O)=C4OC(=CC(=O)C4=C2O)C5=CC=C(OC6OC(C(O)C(O)C6O)CO)C=C5</smiles> is Schaftoside 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a monocarboxylic acid amide that is the propyl amide of adenosine 5'-carboxylic acid. It is a member of adenosines and a monocarboxylic acid amide.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C</smiles> is a diterpene that is 3-methylidenehexadec-1-ene substituted at positions 7, 11 and 15 by a methyl group. It has a role as an anti-inflammatory agent, an antimicrobial agent, a plant metabolite and an algal metabolite. It is an alkene and a diterpene.


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6R,7R,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=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=CC=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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](N)C(=O)N[C@@H](CO)C(O)=O</smiles> <smiles>C[C@H](N)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide composed of L-alanine and L-serine joined by a peptide linkage. It has the role of metabolite . Its functional parent is L-alanine . Its functional parent is L-serine . It is also related to or classified as dipeptide  .


The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt having 2-{(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}-5-hydroxybenzene-1-sulfonate as the counterion. Used as a substitute for Light green SF yellowish in Masson's trichrome as it is less likely to fade, and is more brilliant in colour. Also used as a food colouring agent. It has a role as a histological dye, a fluorochrome and a food colouring. It contains a Fast green FCF(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a phosphatidylinositol where the 1- and 2-O-acyl groups are hexadecanoyl and heptadecanoyl respectively. It has a role as an epitope.


The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21</smiles> <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21</smiles> is the (S)-enantiomer of canadine. It has the role of plant metabolite . Its functional parent is (S)-nandinine . It is also related to or classified as an (S)-7,8,13,14-tetrahydroprotoberberine  . It is also related to or classified as canadine  .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Licorice glycoside D1. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[N+](C)(C)CCCl.[Cl-]</smiles> is an organic chloride salt comprising equal numbers of chlormequat and chloride ions. A gibberellin biosynthesis inhibitor, it is used as a plant growth retardant to produce plants with sturdier, thicker stalks, facilitating the havesting of ornamental flowers and cereal crops. It has a role as a plant growth retardant and an agrochemical. It is an organic chloride salt and a quaternary ammonium salt. It contains a chlormequat.


The molecule <smiles>C[C@@H]1CC(=O)C2=C1[C@@H]([C@]3(CC[C@@]2(OO3)C)C(C)C)O</smiles> is a sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7S,8S stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a member of azulenes, an enone, an organic peroxide, a secondary alcohol and a sesquiterpenoid.


The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> is A trisaccharide consisting of two beta-D-glucopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-galactose . Its functional parent is beta-cellobiose . It is also related to or classified as trisaccharide .


The molecule <smiles>COCC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> <smiles>COCC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2S,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C(=C2CCC3=C(C=CC=C3OC2=C1OC)O)OC)O</smiles> is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine substituted by methoxy groups at positions 6 and 9, methyl group at position 7 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has a role as a metabolite, an antimycobacterial drug, an antimalarial, an antifungal agent, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a dibenzooxepine, an aromatic ether and a polyphenol.


The molecule <smiles>COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> <smiles>COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is 2-hexaprenyl-6-methoxy-3-methyl-1,4-benzoquinone. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylbenzoquinone .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)O)O</smiles> is a 20-carbon, methyl-branched hydroxy fatty acid and intermediate in phytanic acid degradation; accumulates in patients with peroxisimal disorders. It is a (2S)-2-hydroxy monocarboxylic acid, a long-chain fatty acid, an isoprenoid and a 2-hydroxy fatty acid. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate acid of a (2S)-2-hydroxyphytanate.


The molecule <smiles>CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCC([O-])=O)C(=O)N[C@@H]([C@@H](C)O)C([O-])=O</smiles> <smiles>CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCC([O-])=O)C(=O)N[C@@H]([C@@H](C)O)C([O-])=O</smiles> is A pentapeptide zwitterion resulting from transfer of protons from the carboxy to the amino groups of L-glutamyl-L-arginyl-glycyl-L-methionyl-L-threonine; major species at pH 7.3. It is a quorum-sensing molecule secreted by Bacillus subtilis. It is also related to or classified as peptide zwitterion .


The molecule <smiles>C1=COC(=C1)C(=O)OC2=CN=CC(=C2)Cl</smiles> <smiles>C1=COC(=C1)C(=O)OC2=CN=CC(=C2)Cl</smiles> is 5-Chloro-3-pyridinyl 2-furoate. It has the role of anticoronaviral agent . Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6S,7S,8R)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)C(C)(C)O</smiles> is a hopanoid that is hopane substituted by hydroxy groups at positions 6 and 22 (the (6alpha)-stereoisomer). It has been isolated from the fungi Aschersonia and Hypocrella. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid.


The molecule <smiles>C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)NC(=N1)N)N</smiles> is a 1-deoxy-D-ribitol-5-phosphate having a (5,6-diamino-4-oxopyrimidin-2-yl)amino group at the 1-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ribitol phosphate. It is a conjugate acid of a 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).


The molecule <smiles>[K+].[K+].[H]O[H].[H]O[H].[H]O[H].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O</smiles> <smiles>[K+].[K+].[H]O[H].[H]O[H].[H]O[H].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O</smiles> is A hydrate that is the trihydrate form of dipotassium bis[mu-tartrato(4-)]diantimonate(2-). It has the role of schistosomicide drug . It is also related to or classified as hydrate , antimony coordination entity .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-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>O=C(OCC(=O)OCC)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+](=O)[O-]</smiles> <smiles>O=C(OCC(=O)OCC)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+](=O)[O-]</smiles> is the ethyl ester of fluoroglycofen. It is a herbicide used for the control of broad-leaf weeds and grasses. The herbicide acts by inhibiting the enzyme protoporphyrinogen oxidase, leading to the damage of cell membranes. It has the role of herbicide . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . Its functional parent is fluoroglycofen . It is also related to or classified as ethyl ester  . It is also related to or classified as aromatic ether , C-nitro compound , benzoate ester , monochlorobenzenes , (trifluoromethyl)benzenes .


The molecule <smiles>C1=C(C(C=CN1C[C@@H](C(O)=O)N)=O)O</smiles> <smiles>C1=C(C(C=CN1C[C@@H](C(O)=O)N)=O)O</smiles> is an L-alpha-amino acid that is propionic acid substituted by an amino group at position 2 and a 3-hydroxy-4-oxopyridin-1(4H)-yl group at position 3 (the 2S-stereoisomer). It a non-protein plant amino acid isolated from Mimosa pudica. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of plant metabolite . Its functional parent is propionic acid . It is a conjugate acid of L-mimosine(1-) . It is also related to or classified as 4-pyridones , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O</smiles> is a phosphate salt obtained by reaction ruxolitinib with one equivalent of phosphoric acid. Used for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It contains a ruxolitinib.


The molecule <smiles>C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C</smiles> is a p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature. It is an enantiomer of a (-)-menthol.


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is NMN(-). It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nicotinamide mononucleotide .


The molecule <smiles>CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the monosodium salt of tolmetin. Used in the form of its dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It contains a tolmetin(1-).


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is 3-cyclohexyl-1-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[N+](C)(C)C[C@@H](O)CC(O)=O</smiles> <smiles>C[N+](C)(C)C[C@@H](O)CC(O)=O</smiles> is A carnitinium that is the conjugate acid of (S)-carnitine. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of (S)-carnitine . It is also related to or classified as carnitinium  .


The molecule <smiles>COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F</smiles> is a member of the class of mebendazole in which the benzoyl group is replaced by a p-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug and a teratogenic agent. It is a member of benzimidazoles, a carbamate ester, an organofluorine compound and an aromatic ketone.


The molecule <smiles>COc1cc2CCN(C)[C@@H](Cc3ccc(O)cc3)c2cc1O</smiles> <smiles>COc1cc2CCN(C)[C@@H](Cc3ccc(O)cc3)c2cc1O</smiles> is the (S)-enantiomer of N-methylcoclaurine. It has the role of mouse metabolite . It is also related to or classified as N-methylcoclaurine .


The molecule <smiles>CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(C)(C)O</smiles> is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-4 and C-5. It has a role as a volatile oil component.


The molecule <smiles>N=1C=NC(=C2C=C(OC)C(OC)=CC12)N3CCN(CC=4C=CC=CC4)CC3</smiles> <smiles>N=1C=NC(=C2C=C(OC)C(OC)=CC12)N3CCN(CC=4C=CC=CC4)CC3</smiles> is 4-(4-benzylpiperazin-1-yl)-6,7-dimethoxyquinazoline. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@@H]1O)CO)O)C2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@@H]1O)CO)O)C2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding D-galactopyranoside. The stereochemistry at the anomeric position in each of the galactopyranose rings is not stated. It is also related to or classified as partially-defined glycan , acetamides , amino disaccharide , galactosamine oligosaccharide .


The molecule <smiles>O=C(O)/C=C\C=C\CC(O)/C=C/C=C\CC(O)CC(O)/C=C/C=C/CCCC(O)C</smiles> <smiles>O=C(O)/C=C\C=C\CC(O)/C=C/C=C\CC(O)CC(O)/C=C/C=C/CCCC(O)C</smiles> is Isomacrolactinic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is tetracosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a tetracosane.


The molecule <smiles>CC1=NNC(=O)NC1=O</smiles> is a nucleobase analogue that is thymine in which the CH group at position 6 is replaced by nitrogen. It has a role as a Mycoplasma genitalium metabolite and an EC 2.6.1.40 [(R)-3-amino-2-methylpropionate--pyruvate transaminase] inhibitor. It is a cyclic ketone, a member of 1,2,4-triazines and a nucleobase analogue.


The molecule <smiles>[H]C12C(=CCC(C=C)(C)C1)C3(C)CCCC(C(=O)O)(C)C3([H])CC2</smiles> <smiles>[H]C12C(=CCC(C=C)(C)C1)C3(C)CCCC(C(=O)O)(C)C3([H])CC2</smiles> is (-)-acanthoic acid. It has the role of anti-inflammatory agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC(CO)CO</smiles> is a monoacylglycerol 16:1 in which the acyl group specified at position 2 is 9Z)-hexadecenoyl. It derives from a palmitoleic acid.


The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SS[C@@H](C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)N(C4=O)C</smiles> <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SS[C@@H](C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)N(C4=O)C</smiles> is Adametizine A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])O)O)O</smiles> is an organic anion obtained by deprotonation of the malonyl carboxy as well as the 5- and 7-hydroxy groups of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-).


The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](OC5OC(C(O)C(C5O)OC6OCC(O)C(C6O)O)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC8OCC(O)C(C8O)O)C=C7O)O)C(=O)NCC(=O)O</smiles> <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](OC5OC(C(O)C(C5O)OC6OCC(O)C(C6O)O)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC8OCC(O)C(C8O)O)C=C7O)O)C(=O)NCC(=O)O</smiles> is Pradimicin-T1. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc(OC)c(O)cc21</smiles> <smiles>[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc(OC)c(O)cc21</smiles> is (S)-cheilanthifoline. It is also related to or classified as berberine alkaloid , organic heteropentacyclic compound .


The molecule <smiles>CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A pentapeptide composed of L-glutamic acid, L-arginine, glycine, L-methionine, and L-threonine joined in sequence by peptide linkages. It has the role of bacterial metabolite . Its functional parent is glycine . Its functional parent is L-glutamic acid . Its functional parent is L-arginine . Its functional parent is L-methionine . Its functional parent is L-threonine . It is also related to or classified as pentapeptide .


The molecule <smiles>C1COC(=O)N1</smiles> is an oxazolidinone that is 1,3-oxazolidine with an oxo substituent at position 2. It has a role as a metabolite. It is an oxazolidinone and a carbamate ester.


The molecule <smiles>Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A 1-(phosphoribosyl)imidazolecarboxamide resulting from the formal condesation of the darboxy group of 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid with the amino group of L-aspartic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is succinic acid . It is a conjugate acid of SAICAR(4-) . It is also related to or classified as 1-(phosphoribosyl)imidazolecarboxamide .


The molecule <smiles>C([C@H](C(=O)[O-])OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 2-phospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-phospho-D-glyceric acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[N+](C)(C)C[C@H](O)CC([O-])=O</smiles> <smiles>C[N+](C)(C)C[C@H](O)CC([O-])=O</smiles> is the (R)-enantiomer of carnitine. It has the role of water-soluble vitamin (role) . It has the role of antilipemic drug . It has the role of nutraceutical . It has the role of nootropic agent . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as carnitine  .


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


The molecule <smiles>C(C(=O)O)N</smiles> is the simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain. It has a role as a nutraceutical, a hepatoprotective agent, an EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor, a NMDA receptor agonist, a micronutrient, a fundamental metabolite and a neurotransmitter. It is an alpha-amino acid, a serine family amino acid and a proteinogenic amino acid. It is a conjugate base of a glycinium. It is a conjugate acid of a glycinate. It is a tautomer of a glycine zwitterion.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)COC(=O)CCCCCCCC[C@H](C)CCCCCCCC</smiles> is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are (10R)-10-methyloctadecanoyl and palmitoyl (hexadecanoyl) respectively. It has a role as an antigen.


The molecule <smiles>[N]=N\N=N\N=[N-]</smiles> <smiles>[N]=N\N=N\N=[N-]</smiles> is hexanitride(.1-). It is also related to or classified as hexaatomic nitrogen , inorganic radical anion .


The molecule <smiles>CCC(C)C(NC(C)=O)C(O)=O</smiles> <smiles>CCC(C)C(NC(C)=O)C(O)=O</smiles> is an  isoleucine derivative that is the N-acetyl derivative of isoleucine. It has the role of human metabolite . It is also related to or classified as isoleucine derivative .


The molecule <smiles>O=C1OCC2=C(C3=CC4=C(OCO4)C=C3)C3=C(C=CC4=C3OCO4)C=C12</smiles> <smiles>O=C1OCC2=C(C3=CC4=C(OCO4)C=C3)C3=C(C=CC4=C3OCO4)C=C12</smiles> is A furonaphthodioxole that is furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one substituted by a 1,3-benzodioxol-5-yl group at posiiton 10. It is a inhibitor of HBV, HCV and HSV-1 viruses. It has the role of antineoplastic agent . It has the role of anti-HBV agent . It has the role of plant metabolite . It is also related to or classified as lignan  .  It is also related to or classified as furonaphthodioxole  . It is also related to or classified as benzodioxoles .


The molecule <smiles>C[C@@]\\1([C@@H](/C/2=C/C3=C(C(=C(N3)CC4=C(C(=C(N4)/C=C\\5/[C@@]([C@@H](C(=N5)/C=C1\\[NH2+]2)CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-]</smiles> is heptaanionic form of precorrin-2. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a precorrin-2.


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)OC=O)O)C)C)C)C)O)O</smiles> is a cardenolide glycoside that is gitoxin in which the 16beta-hydroxy group has been formylated. It has a role as a metabolite. It derives from a gitoxin.


The molecule <smiles>C[N+](C)(C)CC(O)CC([O-])=O</smiles> <smiles>C[N+](C)(C)CC(O)CC([O-])=O</smiles> is an amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is butyrate . It is also related to or classified as amino-acid betaine .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-39238. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O</smiles> <smiles>[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O</smiles> is conjugate base of alpha-D-glucosamine 1-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)CN(C2=O)CC#C)C</smiles> is mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers. It has a role as a pyrethroid ester insecticide. It is a member of cyclopropanes and an imidazolidinone. It contains a (1R)-cis-imiprothrin and a (1R)-trans-imiprothrin. It derives from a chrysanthemic acid.


The molecule <smiles>CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)[C@H](CC(C)C)O)OC)C(=O)OC2</smiles> is a dibenzodioxocine that is 5H,7H-dibenzo[b,g][1,5]dioxocin-5-one substituted by a hydroxy group at position 11, a (1S)-1-hydroxy-3-methylbutyl group at position 3 and a methoxy and a methyl group at positions 4 and 9 respectively. It is isolated from the culture broth of Penicillium asperosporum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is a member of phenols, an aromatic ether, a lactone, a secondary alcohol and a dibenzodioxocine.


The molecule <smiles>CC(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> <smiles>CC(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> is A pyrazolidine that is phenylbutazone in which the two methylene hydrogens at postion 3 on the butyl chain are replaced by an oxo group. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . Its functional parent is phenylbutazone . It is also related to or classified as pyrazolidines , methyl ketone .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)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]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)O</smiles> is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H]C(=O)[C@H](C)O</smiles> <smiles>[H]C(=O)[C@H](C)O</smiles> is (S)-lactaldehyde. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as lactaldehyde  .


The molecule <smiles>C=CC[NH+]1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O</smiles> is an organic cation obtained by protonation of the tertiary amino function of N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol.


The molecule <smiles>CC1OC(C)=C(O)C1=O</smiles> <smiles>CC1OC(C)=C(O)C1=O</smiles> is A member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. It has the role of flavouring agent . It has the role of fragrance . It has the role of plant metabolite . It is a conjugate acid of 4-hydroxy-2,5-dimethylfuran-3-olate .  It is also related to or classified as enol  . It is also related to or classified as furans , cyclic ketone .


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


The molecule <smiles>CCN1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CCN1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7S,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylglycerol(1-) that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a phosphatidylglycerol(1-) and a 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-). It is a conjugate base of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol.


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)C)=O</smiles> <smiles>C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)C)=O</smiles> is an aldehydo-N-acyl-D-mannosamine 6-phosphate that has acetyl as the acyl group. Its functional parent is aldehydo-D-mannosamine . It is a conjugate acid of N-acetyl-D-mannosamine 6-phosphate(2-) . It is also related to or classified as aldehydo-N-acyl-D-mannosamine 6-phosphate  .


The molecule <smiles>C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCC=C2C)C</smiles> is a diterpenyl phosphate that is the O-diphospho derivative of (-)-kolavenol It has a role as a plant metabolite. It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a (-)-kolavenyl diphosphate(3-). It is an enantiomer of a (+)-kolavenyl diphosphate.


The molecule <smiles>CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]</smiles> <smiles>CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]</smiles> is an inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559. It is also related to or classified as quinoline N-oxide , monohydroxyquinoline .