The molecule <smiles>COC1=CC2=C(OC(=O)C=C2)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O</smiles> <smiles>COC1=CC2=C(OC(=O)C=C2)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O</smiles> is A beta-D-glucoside that is fraxetin attached to a beta-D-glucopyranosyl group at position 8 via a glycosidic linkage. It is a natural product isolated from the leaves of Fraxinus excelsior and exhibits potent hepatoprotective effects in vitro and in vivo. It has the role of hepatoprotective agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is fraxetin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as aromatic ether , hydroxycoumarin .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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)N1C=NC2=C1N=CN=C2N</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=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)N1C=NC2=C1N=CN=C2N</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 stearic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is octadecanoic acid . It is a conjugate acid of stearoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .


The molecule <smiles>C/C=C\\1/CN2CC[C@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with forumula C21H26N2O3, isolated from the fruits of Tabernaemontana heyneana. It has a role as a plant metabolite. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a primary alcohol.


The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)O)N)Br)O</smiles> is a bromoamino acid comprising an L-tyrosine core with a bromo- substituent ortho to the hydroxy group on the benzene ring. It is a bromoamino acid, a L-tyrosine derivative, a member of bromobenzenes and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>C1=C(C=C(C=C1O)O)[C@@H](C(=O)O)N</smiles> is a glycine derivative that is L-alpha-phenylglycine substituted at positions 3 and 5 on the phenyl ring by hydroxy groups. It is a member of resorcinols and a non-proteinogenic L-alpha-amino acid. It derives from a L-alpha-phenylglycine. It is a tautomer of a (S)-3,5-dihydroxyphenylglycine zwitterion.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=CC(=NC7=O)N)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=NC1=C(N=CN=C19)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)O)O</smiles> is an RNA fragment comprised of one guanosine, four adenosine and two cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-A-A-C-A-C.


The molecule <smiles>Oc1cccc(c1)C([O-])=O</smiles> <smiles>Oc1cccc(c1)C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of 3-hydroxybenzoic acid. It has the role of plant metabolite . It has the role of bacterial metabolite . Its functional parent is benzoate . It is also related to or classified as monohydroxybenzoate .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@@H](C[C@]1(OC2)C)O)C)O</smiles> is an apo carotenoid sesquiterpenoid that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on opposite sides of the 6-membered ring. It has a role as a metabolite. It is a 6-hydroxy monocarboxylic acid, a cyclic ether, a tertiary alcohol, a secondary alcohol, an apo carotenoid sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a phaseic acid.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O</smiles> is A S-acylglutathione in which the acyl group specified is formyl. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of S-formylglutathionate(1-) . It is also related to or classified as S-acylglutathione  .


The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1</smiles> <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1</smiles> is A pyrimidine 2'-deoxyribonucleoside having cytosine as the nucleobase. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is cytosine . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2=O)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 16. It has a role as an estrogen and a human xenobiotic metabolite. It is a 16beta-hydroxy steroid, a 3-hydroxy steroid, a 17-oxo steroid, a member of phenols and a secondary alpha-hydroxy ketone. It derives from an estrone. It derives from a hydride of an estrane.


The molecule <smiles>C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O)O</smiles> is a sesquiterpene lactone that is isolated from Acroptilon repens and displays anti-allergic properties. It has a role as an anti-allergic agent and a plant metabolite. It is a sesquiterpene lactone, an azulenofuran, an epoxide, an olefinic compound, a tertiary alcohol, a secondary alcohol, an organochlorine compound and an organic heterotetracyclic compound.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC[C@H](CC1)C(C)C</smiles> is a 1-methyl-4-(propan-2-yl)cyclohex-1-ene that is the (S)-enantiomer of 1-p-menthene. It has a role as a plant metabolite. It is an enantiomer of a (R)-1-p-menthene.


The molecule <smiles>CC1=CCC(CC1)C(C)(C)O</smiles> <smiles>CC1=CCC(CC1)C(C)(C)O</smiles> is A terpineol that is propan-2-ol substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has the role of plant metabolite . It is also related to or classified as terpineol .


The molecule <smiles>C1=CC=C2C=C3C=C4C=C5C=C6C=CC=CC6=CC5=CC4=CC3=CC2=C1</smiles> is an acene that consists of six ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of hexacenes.


The molecule <smiles>CC(=CCC/C(=C/CN1C2=CC(=CC(=C2NC3=C1C=C(C=C3)C(=O)C4=CC=CC=C4)C(=O)O)C(=O)C5=CC=CC=C5)/C)C</smiles> is a member of the class of phenazines that is 5,10-dihydrophenazine-1-carboxylic acid substituted by benzoyl groups at positions 3 and 7 and a geranyl moiety at position 5. It is isolated from the mycelium of Streptomyces prunicolor and acts as a free radical scavenger. It has a role as a metabolite and a radical scavenger. It is a member of phenazines, a dioxo monocarboxylic acid, a diketone and an aromatic ketone.


The molecule <smiles>CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-proline and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-proline and a L-tyrosine.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-isoleucine. It is an acetamide and a dipeptide.


The molecule <smiles>[Ca++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>[Ca++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O</smiles> is an organic calcium salt of stearic acid. It is a component of some lubricants and surfactants. It is also related to or classified as organic calcium salt .


The molecule <smiles>C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)NC(=O)C)O)NC(=O)C</smiles> is an amino sugar that consists of beta-L-altropyranose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is an amino sugar and a trideoxyhexose derivative.


The molecule <smiles>C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C</smiles> is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane.


The molecule <smiles>N(C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCCN)NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=N)N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=N)N)NC([C@H](CCC(=O)N)N)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](C(=O)O)CC=5C=CC=CC5</smiles> <smiles>N(C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCCN)NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=N)N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=N)N)NC([C@H](CCC(=O)N)N)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](C(=O)O)CC=5C=CC=CC5</smiles> is A 13 amino acid oligopeptide which is the ligand for the apelin receptor (also known as the APJ receptor). It exhibits hypotensive and neuroprotective effects, and may be a potential prognostic biomarker for acute ischemic stroke and multiple sclerosis. It has the role of antihypertensive agent . It has the role of biomarker . It has the role of neuroprotective agent . It has the role of human metabolite . It has the role of autophagy inhibitor . It is also related to or classified as oligopeptide  .


The molecule <smiles>OC(=Cc1ccccc1)C([O-])=O</smiles> <smiles>OC(=Cc1ccccc1)C([O-])=O</smiles> is enol-phenylpyruvate. Its functional parent is propionate . It is also related to or classified as phenylpyruvate , hydroxy monocarboxylic acid anion .


The molecule <smiles>Cc1ncc(C([O-])=O)c(C([O-])=O)c1O</smiles> <smiles>Cc1ncc(C([O-])=O)c(C([O-])=O)c1O</smiles> is 5-hydroxy-6-methylpyridine-3,4-dicarboxylate. Its functional parent is cinchomeronate(2-) . It is also related to or classified as pyridinedicarboxylate .


The molecule <smiles>COc1ccc(cc1O)C(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>COc1ccc(cc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid. Its functional parent is propionyl-CoA . It is also related to or classified as hydroxyacyl-CoA .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (11Z,13E)-icosadienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a (15S)-hydroperoxy-(11Z,13E)-icosadienoate.


The molecule <smiles>CC1=C(C=C(C(=C1O)C=O)CC(=O)CC(C)O)O</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a methyl group at position e and by a at positions 3 and 4-hydroxy-2-oxopentyl group at position 6. A fungal metabolite isolated from Pseudobotrytis and Aspergillus niger (stereochemistry not been determined). It has a role as an Aspergillus metabolite. It is a dihydroxybenzaldehyde, a beta-hydroxy ketone and a secondary alcohol.


The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C[C@H]5C6=CC(=C(C=C6CCN5)OC)O)O)OC</smiles> is a benzylisoquinoline alkaloid that is berbamunine in which the methyl group is replaced with a hydrogen on one of the tetrahydroisoquinolinol rings. It has a role as a metabolite. It is a benzyltetrahydroisoquinoline, an isoquinolinol and a bisbenzylisoquinoline alkaloid. It derives from a berbamunine.


The molecule <smiles>CN[C@@H](CC1=C(N=CN1C)S)C(=O)O</smiles> is a L-histidine derivative that is N-methyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as a marine metabolite, a radical scavenger and an antioxidant. It is an aryl thiol and a L-histidine derivative. It is a tautomer of an ovothiol B zwitterion.


The molecule <smiles>CC(C)(CO)C(O)C(=O)NCCC([O-])=O</smiles> <smiles>CC(C)(CO)C(O)C(=O)NCCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group. It has the role of algal metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C(C)(C)C</smiles> is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.


The molecule <smiles>C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC[C@@]1(CCC2=C(C=CC(=C2O1)O)[C@@H]3CC(=O)C4=C(O3)C=C(C(=C4O)CC=C(C)C)O)C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a prenyl group at position 6 and a (2S)-2-methyl-2-(4-methylpent-3-en-1-yl)tetrahydro-2H-pyran ring fused across positions 2' and 3'. Isolated from the leaves of Macaranga tanarius, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>C(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated. It has a role as a metabolite and a keratolytic drug. It is a 2-hydroxy monocarboxylic acid and a primary alcohol. It derives from an acetic acid. It is a conjugate acid of a glycolate.


The molecule <smiles>CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)O)O</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of descarbamoylnovobiocin. It is a conjugate base of a descarbamoylnovobiocin.


The molecule <smiles>COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]2N1C(=O)C5CCC5)CO</smiles> <smiles>COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]2N1C(=O)C5CCC5)CO</smiles> is (2R,3R,3aS,9bS)-1-[cyclobutyl(oxo)methyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=C3C=CC(=C4)O)OCC(=O)NCC(=O)O</smiles> is a steroid acid that consists of 17beta-estradiol bearing an N-(carboxymethylamino)carbonylmethoxy at the 6beta-position It is a steroid acid and a monocarboxylic acid. It derives from a 17beta-estradiol.


The molecule <smiles>CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2</smiles> is a secondary amino compound having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents. It has a role as an adrenergic uptake inhibitor, an antidepressant, a xenobiotic and an environmental contaminant. It is an aromatic ether, a secondary amino compound and a member of toluenes.


The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)CC([C@@H](C(=O)OC)NC(=O)OC)OO</smiles> is a nucleoside analogue obtained by formal hydroperoxidation at the beta-position on the side chain of wybutosine. It is a nucleoside analogue, a hydroperoxide, a methyl ester and a carbamate ester. It derives from a guanosine.


The molecule <smiles>NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(O)=O</smiles> <smiles>NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(O)=O</smiles> is desferrioxamine G. It is also related to or classified as monocarboxylic acid , acyclic desferrioxamine .


The molecule <smiles>C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)O)=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)N)=O)=O)=O)(=O)O</smiles> <smiles>C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)O)=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)N)=O)=O)=O)(=O)O</smiles> is A six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has the role of human metabolite . It is a conjugate acid of beta-casomorphin-6 (human)(1-) . It is also related to or classified as oligopeptide  .


The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)O)N</smiles> is an optically active form of glutamine having L-configuration. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamine and a L-alpha-amino acid. It is a conjugate base of a L-glutaminium. It is a conjugate acid of a L-glutaminate. It is an enantiomer of a D-glutamine. It is a tautomer of a L-glutamine zwitterion.


The molecule <smiles>CC1CC(C(OC1C/C=C(\\C)/C=C/C2[C@H]([C@@](C[C@@](O2)(C)O)(CCl)O)O)C)NC(=O)/C=C\\C(C)OC(=O)C</smiles> is a cyclic hemiketal isolated from the fermentation broth of Pseudomonas sp.no.2663. It displays potent cytotoxic activity against human tumour cells. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, an organochlorine compound, a member of pyrans and a monocarboxylic acid amide.


The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl</smiles> is a dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position. It has a role as an antidepressant, an adrenergic uptake inhibitor, a dopaminergic antagonist and a serotonin uptake inhibitor.


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CN)O)OP(=O)(O)O</smiles> is a 5'-deoxyribonucleotide having uracil as the nucleobase, an amino substituent at the 5'-position and a phosphate group at the 2'-position.


The molecule <smiles>CCCCC[C@@](C)(/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has a role as an oxytocic and an abortifacient. It derives from a prostaglandin F2alpha. It is a conjugate acid of a carboprost(1-).


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


The molecule <smiles>CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(C[NH2+]C(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C.CS(=O)(=O)[O-]</smiles> is the methanesulfonate salt of bitolterol. A beta2-adrenergic receptor agonist, it is used for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has a role as a bronchodilator agent, an anti-asthmatic drug and a beta-adrenergic agonist. It is a methanesulfonate salt, a carboxylic ester, a diester and a secondary alcohol. It contains a bitolterol.


The molecule <smiles>C(CC(=O)[O-])CO</smiles> is a 4-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-hydroxybutyric acid. It has a role as an anaesthesia adjuvant and an intravenous anaesthetic. It is a short-chain fatty acid anion, a hydroxy fatty acid anion and a 4-hydroxy monocarboxylic acid anion. It derives from a butyrate. It is a conjugate acid of a 4-hydroxybutyric acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(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 a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyicosanoyl-CoA; major species at pH 7.3. It derives from an icosanoyl-CoA(4-). It is a conjugate base of a 2-hydroxyicosanoyl-CoA.


The molecule <smiles>C/C=C\\1/C[NH+]2CC[C@@H]1[C@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (16R)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16R)-deshydroxymethyl-stemmadenine.


The molecule <smiles>CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C</smiles> <smiles>CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C</smiles> is A tetramethylrhodamine compound having a carboxy substituent at the 5-position. It has the role of fluorochrome . It is also related to or classified as xanthenes .


The molecule <smiles>C(CCCCO)CCCNC(=O)C(F)(F)F</smiles> is a trifluoroacetamide resulting from the formal condensation of the amino group of 8-aminooctan-1-ol with trifluoroacetic acid. It is a secondary carboxamide and a trifluoroacetamide.


The molecule <smiles>[C@H](C(C(=O)O)O)(C(=O)O)N</smiles> is a 3-hydroxyaspartic acid that has S configuration at the carbon bearing the amino group. It is a 3-hydroxyaspartic acid, a L-aspartic acid derivative and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 3-hydroxy-D-aspartic acid.


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C(C(=O)[O-])O)O)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxymandelic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dimethylallyl-4-hydroxymandelic acid.


The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)CC[C@@H]5O)[C@@H]6[C@@H](O)C=C[C@H]1[C@]6(O)C3</smiles> <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)CC[C@@H]5O)[C@@H]6[C@@H](O)C=C[C@H]1[C@]6(O)C3</smiles> is Amphiepicoccin J. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of betamethasone phosphate. It is an organic sodium salt and a tertiary alpha-hydroxy ketone. It contains a betamethasone phosphate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-oleoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-oleoyl-sn-glycerol.


The molecule <smiles>CC/C=C/C(=O)O</smiles> is a pentenoic acid having the double bond at position 2. It is a pentenoic acid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>C[C@@H]1CC[C@H]2[C@]13CC[C@@]4([C@H](C3)[C@@H]([C@]2(O4)C)NCCCCN(C)CCCN(C)C)C</smiles> is a bridged compound with a trimethylspermidine side chain. It is isolated from Chaetosphaeronema hispidulum (Cda) Moesz NR 7127 and has been shown to exhibit inhibitory activity against phosphatidylinositol-specific phospholipase C (PLC). It has a role as a metabolite and an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It is a bridged compound, a tertiary amino compound and a cyclic ether.


The molecule <smiles>[C@@H]1(OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)CO)C)C)C)C)C)C)CO</smiles> <smiles>[C@@H]1(OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)CO)C)C)C)C)C)C)CO</smiles> is glycerol dibiphytanyl glycerol tetraether. Its functional parent is 2,3-di-O-phytanyl-sn-glycerol . It is also related to or classified as ether lipid .


The molecule <smiles>C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C(CC(=O)[C@H]5C(O5)(C)C)C(=O)OC)C)C)(C)C</smiles> is a tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is an epoxide, a cyclic terpene ketone, a tetracyclic triterpenoid and a methyl ester.


The molecule <smiles>O1C(C1CC2=C(O)C=C(OC)C=C2O)(C)C</smiles> <smiles>O1C(C1CC2=C(O)C=C(OC)C=C2O)(C)C</smiles> is 2-[(3,3-dimethyloxiran-2-yl)methyl]-5-methoxybenzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of cholesterol sulfate; major species at pH 7.3. It is a conjugate base of a cholesterol sulfate.


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is a hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid.


The molecule <smiles>CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC</smiles> is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propylsulfanyl group at position 5. It is commonly used in the treatment of parasitic worm infestations. It has a role as a tubulin modulator, a microtubule-destabilising agent and an anthelminthic drug. It is a carbamate ester, a benzimidazolylcarbamate fungicide, an aryl sulfide and a member of benzimidazoles.


The molecule <smiles>CN(C)CCC=C1c2ccccc2C=Cc2ccccc12</smiles> <smiles>CN(C)CCC=C1c2ccccc2C=Cc2ccccc12</smiles> is 5-Methylidene-5H-dibenzo[a,d]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm. It has the role of antidepressant . It has the role of tranquilizing drug . It has the role of muscle relaxant . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>O=C1C(=C(/C=C/C)C[C@]12OC(=O)[C@@H](C2)O)/C=C/C</smiles> <smiles>O=C1C(=C(/C=C/C)C[C@]12OC(=O)[C@@H](C2)O)/C=C/C</smiles> is Chaetospirolactone. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>OCc1cccc(O)c1</smiles> <smiles>OCc1cccc(O)c1</smiles> is A hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group. It has the role of metabolite .  It is also related to or classified as phenols  . It is also related to or classified as hydroxybenzyl alcohol .


The molecule <smiles>C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C</smiles> is a phytoecdysteroid that consists of 5beta-cholesta-8,14-dien-6-one bearing five hydroxy substituents at positions 2, 3, 20, 22 and 25. It is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.


The molecule <smiles>CN1CCN(CC1)C(c1ccccc1)c1ccccc1</smiles> <smiles>CN1CCN(CC1)C(c1ccccc1)c1ccccc1</smiles> is an N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group. It has the role of central nervous system depressant . It has the role of local anaesthetic . It has the role of H1-receptor antagonist . It has the role of cholinergic antagonist . It has the role of antiemetic . It is also related to or classified as N-alkylpiperazine .


The molecule <smiles>CNC(=NC)NCCC[C@@H](C(=O)O)N</smiles> is a L-arginine derivative having two methyl groups at the N(omega)- and N'(omega)-positions It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid, a L-arginine derivative and a dimethylarginine. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine zwitterion.


The molecule <smiles>CCCCC/C=C/[C@@H](C)CCOS(=O)(=O)O</smiles> is a sulfuric ester obtained by the formal condensation of (3S,4E)-3-methyldec-4-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3S,4E)-3-methyldec-4-en-1-yl sulfate.


The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A hydroxypiperidine that is deoxynojirimycin in which the amino hydrogen is replaced by a butyl group. It has the role of EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor . It has the role of anti-HIV agent . Its functional parent is duvoglustat . It is also related to or classified as piperidines , tertiary amino compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(5S,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. 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)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is a member of the class of imidazoles that carries a 2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether and a member of imidazoles.


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\CC/C=C\\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 42:2 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (5Z,9Z)-hexacosadienoyl respectively. It derives from a hexadecanoic acid and a (5Z,9Z)-5,9-hexacosadienoic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)CO)O)CO)O)O)O</smiles> is a glycoside consisting of D-glucitol having a alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is a glycoside and a pentasaccharide derivative. It derives from a D-glucitol.


The molecule <smiles>C(/C=C/C1=CC(=C(C=C1)O)O)(/C=C(\C([O-])=O)/O)=O</smiles> <smiles>C(/C=C/C1=CC(=C(C=C1)O)O)(/C=C(\C([O-])=O)/O)=O</smiles> is (E)-caffeoylpyruvate. It is also related to or classified as catechols  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>OC(C1=CC(OC)=C(O)C=C1)CC(=O)C</smiles> <smiles>OC(C1=CC(OC)=C(O)C=C1)CC(=O)C</smiles> is 4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butan-2-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C2CC(=O)O</smiles> is a member of the class of oxindoles that is 7-hydroxy-2-oxindole-3-acetic acid in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside, a member of oxindoles and a monosaccharide derivative. It derives from a 2-oxindole-3-acetic acid.


The molecule <smiles>CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O</smiles> is an L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug, a HIV protease inhibitor, an environmental contaminant and a xenobiotic. It is a member of 1,3-thiazoles, a L-valine derivative, a carbamate ester, a member of ureas and a carboxamide.


The molecule <smiles>[Cl-].[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C</smiles> <smiles>[Cl-].[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C</smiles> is the hydrochloride salt of cocaine. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse. It has the role of central nervous system stimulant . It has the role of local anaesthetic . It is also related to or classified as hydrochloride .


The molecule <smiles>O1[C@@H](OC2=CC=3OC[C@@H](CC3C=C2)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> <smiles>O1[C@@H](OC2=CC=3OC[C@@H](CC3C=C2)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is Equol 7-O-glucuronide. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


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)/C=C\\4/CC=CC=CO4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-oxepin-2(3H)-ylideneacetic acid. It is a conjugate acid of a 2-oxepin-2(3H)-ylideneacetyl-CoA(4-).


The molecule <smiles>C([C@@H]([C@H](CO)O)O)C(=O)C(=O)O</smiles> is a ketoaldonic acid that is the 2-dehydro-3-deoxy derivative of L-galactonic acid. It is a hexonic acid and a ketoaldonic acid. It is a conjugate acid of a 2-keto-3-deoxy-L-galactonate. It is an enantiomer of a 2-dehydro-3-deoxy-D-galactonic acid.


The molecule <smiles>[NH3+]C(CO)(CO)CO.[O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1</smiles> <smiles>[NH3+]C(CO)(CO)CO.[O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1</smiles> is an organoammonium salt resulting from the mixture of equimolar amounts of ketorolac and tromethamine (tris). It has potent non-sedating analgesic and moderate anti-inflammatory effects. It is used in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has the role of analgesic . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It is also related to or classified as organoammonium salt .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C</smiles> is a pentacyclic triterpenoid that is the 2-O-caffeoyl derivative of maslinic acid. It is isolated from the branch barks of Hippophae rhamnoides and acts as a radical scavenger. It has a role as a metabolite and a radical scavenger. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a cinnamate ester and a member of catechols. It derives from a maslinic acid and a trans-caffeic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of L-histidine having an anionic carboxy group and a protonated alpha-amino group. It is an amino acid zwitterion and a polar amino acid zwitterion. It is a tautomer of a L-histidine.


The molecule <smiles>CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O</smiles> <smiles>CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O</smiles> is trianion of (R)-5-phosphopantoic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)C2=NC3=C(C=C2)C=C(C=C3)CC(C(=O)O)NC(=O)C4=C(C=CC=C4Cl)Cl)Cl</smiles> is an alanine derivative that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene and a N-acyl-amino acid. It contains a 2,6-dichlorobenzoyl group.


The molecule <smiles>C1=CC(=CC=C1N=O)S(=O)(=O)N</smiles> is a sulfonamide that is benzenesulfonamide bearing a nitroso substituent at position 4. It has a role as a hapten and an allergen. It is a nitroso compound and a sulfonamide.


The molecule <smiles>CC(C)(COP(O)(O)=O)[C@@H](O)C(O)=O</smiles> <smiles>CC(C)(COP(O)(O)=O)[C@@H](O)C(O)=O</smiles> is A carboxyalkyl phosphate that is the 4-phosphate derivative of (R)-pantoic acid. Its functional parent is (R)-pantoic acid . It is a conjugate acid of (R)-4-phosphonatopantoate(3-) . It is also related to or classified as carboxyalkyl phosphate .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a 2-oxo monocarboxylic acid and an indol-3-yl carboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-(indol-3-yl)pyruvate.


The molecule <smiles>CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)OC)C(=O)C)O)C(=O)C4=C(C2=O)C(=CC=C4)O)O</smiles> is an anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 6, a methyl group at position 2 and a 3-acetyl-2,6-dihydroxy-4-methoxyphenyl group at position 1. It exhibits antioxidant, cytotoxic and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug, a leukotriene antagonist, an antioxidant and an antineoplastic agent. It is a polyphenol, a methyl ketone, a member of methoxybenzenes, an aromatic ketone, a member of resorcinols and a dihydroxyanthraquinone.


The molecule <smiles>CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)O)N</smiles> is an ortho ester and a hygromycin. It has a role as an anthelminthic drug. It is a conjugate base of a hygromycin B(3+).


The molecule <smiles>[H]C(=O)c1c(C=C)c2\C=C3/N=C(C=c4c(C)c5C(=O)[C@H](C(=O)OC)C6=c5n4[Mg]n2c1\C=C1/N=C6[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C)C(CC)=C/3C</smiles> <smiles>[H]C(=O)c1c(C=C)c2\C=C3/N=C(C=c4c(C)c5C(=O)[C@H](C(=O)OC)C6=c5n4[Mg]n2c1\C=C1/N=C6[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C)C(CC)=C/3C</smiles> is chlorophyll f. It is also related to or classified as methyl ester  . It is also related to or classified as chlorophyll  .


The molecule <smiles>C1=C(C(=O)NC(=C1Cl)Cl)Cl</smiles> is a hydroxypyridine that is pyridin-2-ol substituted by chloro groups at positions 3,5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. It is a tautomer of a 3,5,6-trichloropyridine-2-one.


The molecule <smiles>N12C(C(C(=O)O)CC1)=CC=C2C(=O)C3=CC=CC=C3</smiles> <smiles>N12C(C(C(=O)O)CC1)=CC=C2C(=O)C3=CC=CC=C3</smiles> is A racemate comprising equimolar amounts of (R)-(+)- and (S)-(-)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid. While only the (S)-(-) enantiomer is a COX1 and COX2 inhibitor, the (R)-(+) enantiomer exhibits potent analgesic activity. A non-steroidal anti-inflammatory drug, ketorolac is mainly used (generally as the tromethamine salt) for its potent analgesic properties in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It was withdrawn from the market in many countries in 1993 following association with haemorrhage and renal failure. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It is a conjugate acid of ketorolac(1-) . It is also related to or classified as racemate .


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


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA(4-).


The molecule <smiles>COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> <smiles>COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is the monocarboxylic acid anion that is the conjugate base of wogonin 7-O-beta-D-glucuronide. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-).


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OS(=O)(=O)[O-]</smiles> is conjugate base of D-glucose 6-sulfate; major species at pH 7.3. It is a conjugate base of a D-glucose 6-sulfate.


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1)C([O-])=O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of scutellarin. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>COC(=O)C(CC(=O)O)C1=CC=CC=C1</smiles> is a dicarboxylic acid monoester that is methyl succinate substituted at position 2 by a phenyl group. It is a dicarboxylic acid monoester and a methyl ester. It derives from a succinic acid. It is a conjugate acid of a 4-methoxy-4-oxo-3-phenylbutanoate.


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC(C(C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of a 4-coumaric acid with one of the hydroxy groups of tartaric acid. It is a cinnamate ester, a dicarboxylic acid, a member of phenols and a tetraric acid derivative. It derives from a 4-coumaric acid.


The molecule <smiles>COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> <smiles>COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is the glycosyloxyflavone which is the 7-O-glucuronide of wogonin. Its functional parent is wogonin . It is a conjugate acid of wogonin 7-O-beta-D-glucuronate .  It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as beta-D-glucosiduronic acid , monohydroxyflavone , monosaccharide derivative .


The molecule <smiles>CCCC(C)CCCCC(C)CC</smiles> is an alkane that is undecane substituted by methyl groups at positions 3 and 8. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an undecane.


The molecule <smiles>C1=C[C@@H]([C@H](C(=C1)C(=O)O)O)O</smiles> is the (2S,3S)-diastereomer of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is a conjugate acid of a (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate. It is an enantiomer of a (2R,3R)-2,3-dihydroxy-2,3-dihydrobenzoic acid.


The molecule <smiles>CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1</smiles> <smiles>CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1</smiles> is an oxo monocarboxylic acid that consists of propionic acid substituted by a 3-benzoylphenyl group at position 2. It has the role of non-steroidal anti-inflammatory drug . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of xenobiotic . It has the role of environmental contaminant . It has the role of drug allergen . Its functional parent is propionic acid . It is also related to or classified as benzophenones , oxo monocarboxylic acid .


The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(C2O)C)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(C2O)C)C3=CC=CC=C3</smiles> is 7-O-Methylstrobopinin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CN1CCCCC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O</smiles> is a piperidine alkaloid that consists of 5,7-dihydroxyflavone attached to a 1-methylpiperindin-2-yl moiety at position 8. It is a flavonoid alkaloid isolated from Buchenavia capitata, and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a piperidine alkaloid and a dihydroxyflavone.


The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO</smiles> is an N-glycosylzeatin that is trans-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.


The molecule <smiles>[H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])OCC=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C\C=C/[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2</smiles> <smiles>[H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])OCC=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C\C=C/[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2</smiles> is A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused hydroxytetrahydrofuran ring. It has the role of metabolite . It is also related to or classified as ciguatoxin .


The molecule <smiles>CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-hexadec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite. It is a hexadecenoyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of an (E)-hexadec-2-enoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of hexadecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a hexadecasphinganine.


The molecule <smiles>C1C2CC3CC1CC(C2)(C3)[NH3+].[Cl-]</smiles> is a hydrochloride obtained by combining amantadine and hydrochloric acid in equimolar amounts. It has a role as a dopamine agonist, a NMDA receptor antagonist and an antiviral agent. It contains an adamantan-1-aminium.


The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1</smiles> <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1</smiles> is the glycosyloxyflavone which is the 7-O-glucuronide of scutellarein. It has the role of antineoplastic agent . It has the role of proteasome inhibitor . Its functional parent is scutellarein . It is a conjugate acid of scutellarin(1-) .   It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as glucosiduronic acid , trihydroxyflavone , monosaccharide derivative .


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> is A beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-pentacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is pentacosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> is A beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-docosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is docosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>C1=CN=CC=C1C2=CNC(=O)C(=C2)N</smiles> is a 3,4'-bipyridine substituted at positions 5 and 6 by an amino group and a keto function respectively. A pyridine phosphodiesterase 3 inhibitor, it is a drug that may improve the prognosis in patients with congestive heart failure. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.


The molecule <smiles>[H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])OCC=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C\C=C/[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(CCCO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2</smiles> <smiles>[H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])OCC=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C\C=C/[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(CCCO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2</smiles> is A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran. It has the role of metabolite . It is also related to or classified as ciguatoxin .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H](COP(=O)([O-])[O-])O)O)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-alpha-D-galactosyl-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-alpha-D-galactosyl-sn-glycerol 3-phosphate.


The molecule <smiles>[Br-].C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1</smiles> <smiles>[Br-].C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1</smiles> is A quaternary ammonium salt resulting from the reaction of the amino group of scopolamine with methyl bromide. It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of antiemetic . It has the role of antispasmodic drug . Its functional parent is scopolamine . It is also related to or classified as bromide salt , quaternary ammonium salt .


The molecule <smiles>CC(\C=C\C1C(C)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> <smiles>CC(\C=C\C1C(C)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> is A monocarboxylic acid that is abscisic acid in which the tertiary hydroxy group is replaced by a hydrogen. Its functional parent is 2-cis-abscisic acid . It is also related to or classified as oxo monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA.


The molecule <smiles>CC(C)(CC(=O)O)O</smiles> is a 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency. It has a role as a human metabolite. It derives from a butyric acid and an isovaleric acid. It is a conjugate acid of a 3-hydroxyisovalerate.


The molecule <smiles>[H][C@@]12COC(CC(O)=O)O[C@@]1([H])\C=C/C[C@@]1([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])CC=CCO[C@]5([H])[C@@H](O)[C@]4([H])O[C@]3([H])C=C[C@]1([H])O2</smiles> <smiles>[H][C@@]12COC(CC(O)=O)O[C@@]1([H])\C=C/C[C@@]1([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])CC=CCO[C@]5([H])[C@@H](O)[C@]4([H])O[C@]3([H])C=C[C@]1([H])O2</smiles> is A polycyclic ether comprising a linear sequence of sequence of six trans-fused six-, seven- and eight-membered oxacycles. It has the role of hapten . It is also related to or classified as polycyclic ether , cyclic acetal .


The molecule <smiles>CON1C=C(C2=CC=CC=C21)CN=C=S</smiles> is a member of the class of indoles that is 1H-indole carrying methoxy and isothiocyanatomethyl substituents at positions 1 and 3 respectively. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate and a member of indoles.


The molecule <smiles>[C@@H]([C@H]([C@H](C(=O)O)O)O)([C@H](C(=O)O)O)O</smiles> is the L-enantiomer of mannaric acid. It is a conjugate acid of a L-mannarate(1-). It is an enantiomer of a D-mannaric acid.


The molecule <smiles>[H][C@]12COC(CC(O)=O)O[C@]1([H])C[C@H](C)C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](O)[C@]4(O)O[C@]5(CCCO5)[C@@H](C)[C@H](C)[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2</smiles> <smiles>[H][C@]12COC(CC(O)=O)O[C@]1([H])C[C@H](C)C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](O)[C@]4(O)O[C@]5(CCCO5)[C@@H](C)[C@H](C)[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2</smiles> is A polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has the role of hapten . It is also related to or classified as polycyclic ether , cyclic acetal .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O</smiles> is a seven-membered branched glucosamine oligosaccharide consisting of beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp having a beta-D-Galp-(1->4)-beta-D-GlcpNAc attached at the 6-position of the central galactosyl residue.


The molecule <smiles>O.O.O.Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1</smiles> <smiles>O.O.O.Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1</smiles> is A hydrate that is the trihydrate form of scopolamine hydrobromide. It has the role of muscarinic antagonist . It has the role of mydriatic agent . It has the role of antiemetic . It has the role of antispasmodic drug . It has the role of anaesthesia adjuvant . It is also related to or classified as hydrate .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxyoctadecanoyl-CoA.


The molecule <smiles>C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C</smiles> is a pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positioins 18 and 19. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.


The molecule <smiles>Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1</smiles> <smiles>Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1</smiles> is A hydrobromide that is obtained by reaction of scopolamine with hydrogen bromide. It has the role of muscarinic antagonist . It is also related to or classified as hydrobromide  .


The molecule <smiles>OC(=O)CCCCCCCCC#CCC#CCC#CCCCCC</smiles> <smiles>OC(=O)CCCCCCCCC#CCC#CCC#CCCCCC</smiles> is 10,13,16-Docosatriynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4C2C=C(C(=C4I)O)I)I)I)C(=O)O</smiles> is an organoiodine compound that is the ring opened tautomer of fluorescein substituted at positions 2, 4, 5 and 7 by iodo groups. It has a role as a fluorescent dye. It is a xanthene dye, an organoiodine compound, a member of phenols and a member of benzoic acids. It derives from a fluorescein. It is a conjugate acid of an erythrosin(2-).


The molecule <smiles>[H][C@]12C[C@@H](C)C[C@@]3([H])O[C@@]4(C)COC(CC(O)=O)O[C@]4([H])C[C@]3([H])O[C@]1([H])C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]1([H])O2</smiles> <smiles>[H][C@]12C[C@@H](C)C[C@@]3([H])O[C@@]4(C)COC(CC(O)=O)O[C@]4([H])C[C@]3([H])O[C@]1([H])C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]1([H])O2</smiles> is A polycyclic ether comprising a linear sequence of sequence of six trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has the role of hapten . It is also related to or classified as polycyclic ether , cyclic acetal .


The molecule <smiles>C/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C#N</smiles> is a cyanogenic glycoside that is (2Z)-2-methylbut-2-enenitrile attached to a beta-D-glucopyranosyloxy at position 4. Isolated from Rhodiola quadrifida, it exhibits anti-allergic activity. It has a role as a metabolite and an anti-allergic agent. It is a cyanogenic glycoside, a beta-D-glucoside, a monosaccharide derivative and an aliphatic nitrile.


The molecule <smiles>C([C@H]([C@H](C([C@@H]([C@@H](CO)O)O)O)O)O)O</smiles> is a heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 5 and 6. It has a role as a metabolite.


The molecule <smiles>OC(=O)c1cc(ccc1O)[N+]([O-])=O</smiles> <smiles>OC(=O)c1cc(ccc1O)[N+]([O-])=O</smiles> is A monohydroxybenzoic acid in which the hydroxy group is ortho- to the carboxylic acid group and which has a nitro substituent para- to the phenolic hydroxy group. It is a conjugate acid of 5-nitrosalicylate . It is also related to or classified as monohydroxybenzoic acid , 4-nitrophenols .


The molecule <smiles>C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-dichloro-1,2-thiazole-5-carboxylic acid with o-cyanoaniline. It is a fungicide used for the control of rice blast. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, a nitrile, an organochlorine compound, an anilide fungicide and a member of 1,2-thiazoles.


The molecule <smiles>CN1C=NC(=C1C[C@@H](C(=O)O)N)S</smiles> is a L-histidine derivative that is L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as an antioxidant, a marine metabolite and a radical scavenger. It is an aryl thiol, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an ovothiol A zwitterion.


The molecule <smiles>Oc1ccc(cc1C([O-])=O)[N+]([O-])=O</smiles> <smiles>Oc1ccc(cc1C([O-])=O)[N+]([O-])=O</smiles> is A monohydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 5-nitrosalicylic acid. It is also related to or classified as salicylate  . It is also related to or classified as monohydroxybenzoate .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)N=[N+]=[N-])CO)CO)O)CO)O)O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an azido group. It is a N-glycosyl compound, an azide and a deoxy oligosaccharide derivative.


The molecule <smiles>Nc1ccc(cc1C(O)=O)[N+]([O-])=O</smiles> <smiles>Nc1ccc(cc1C(O)=O)[N+]([O-])=O</smiles> is an aminobenzoic acid in which the the amino group is ortho- to the carboxylic acid group, and which is substituted para- to the amino group by a nitro group. It is a conjugate acid of 5-nitroanthranilate . It is also related to or classified as aminobenzoic acid .


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> is A beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tetracosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is tetracosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>C1CCOC(=O)C1</smiles> is the simplest member of the class of delta-lactone that is tetrahydro-2H-pyran substituted by an oxo group at position 2. It derives from a hydride of an oxane.


The molecule <smiles>Nc1ccc(cc1C([O-])=O)[N+]([O-])=O</smiles> <smiles>Nc1ccc(cc1C([O-])=O)[N+]([O-])=O</smiles> is an anthranilate obtained by removal of a proton from the carboxylic acid group of 5-nitroanthranilic acid. It is also related to or classified as anthranilate  .


The molecule <smiles>CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl moiety. A preferential inhibitor of cyclo-oxygenase 2 and non-steroidal anti-inflammatory, it is used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic and an antipyretic. It is a monocarboxylic acid and an organic heterotricyclic compound.


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@H](CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C</smiles> is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3R)-3-amino-3-(4-chlorophenyl)propanoate.


The molecule <smiles>[H][C@@]12C[C@]3([H])O[C@]4([H])[C@@H](C)[C@H](C)[C@@]5(CCCO5)O[C@@]4([H])[C@@H](O)[C@H](C)[C@@]3([H])O[C@@]1([H])C[C@@H](C)C[C@@H](CO)[C@H](O)O2</smiles> <smiles>[H][C@@]12C[C@]3([H])O[C@]4([H])[C@@H](C)[C@H](C)[C@@]5(CCCO5)O[C@@]4([H])[C@@H](O)[C@H](C)[C@@]3([H])O[C@@]1([H])C[C@@H](C)C[C@@H](CO)[C@H](O)O2</smiles> is A polycyclic ether comprising a linear sequence of sequence of four trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has the role of hapten . It is also related to or classified as polycyclic ether , organic heteropentacyclic compound .


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


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of D-tryptophan having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of a D-tryptophan.


The molecule <smiles>S12[Ni]3S4[Fe]5S3[Fe]1S5[Fe]24</smiles> <smiles>S12[Ni]3S4[Fe]5S3[Fe]1S5[Fe]24</smiles> is A nickel-iron-sulfur cluster in which the nickel and iron atoms are linked by bridging sulfur atoms in a cubane-type structure with the ratio Ni:Fe:S = 1:3:4. It is also related to or classified as nickel-iron-sulfur cluster .


The molecule <smiles>S(OC=1C=C2OC(C(O)CC2=C([O-])C1)C3=CC(OC)=CC=C3)(O)=O</smiles> <smiles>S(OC=1C=C2OC(C(O)CC2=C([O-])C1)C3=CC(OC)=CC=C3)(O)=O</smiles> is 3-hydroxy-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>COC(=O)C(CC1=CC2=C(C=C1)N=C(C=C2)C3=C(C=CC=C3Cl)Cl)NC(=O)C4=C(C=CC=C4Cl)Cl</smiles> is a non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine. It is a dichlorobenzene, a non-proteinogenic amino acid derivative, a methyl ester and a member of quinolines. It derives from a N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine and a methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate.


The molecule <smiles>[H][C@]12C[C@@H](C)C[C@@]3([H])O[C@@](C)(CO)[C@H](O)C[C@]3([H])O[C@]1([H])C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]1([H])O2</smiles> <smiles>[H][C@]12C[C@@H](C)C[C@@]3([H])O[C@@](C)(CO)[C@H](O)C[C@]3([H])O[C@]1([H])C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]1([H])O2</smiles> is A polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has the role of hapten . It is also related to or classified as polycyclic ether .


The molecule <smiles>C1=C(OC=C1COP(=O)(O)O)C=O</smiles> is a member of the class of furans that is 2-furfural substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an arenecarbaldehyde, an organic phosphate and a member of furans. It is a conjugate acid of a 4-(phosphooxymethyl)-2-furancarboxaldehyde(2-).


The molecule <smiles>C(C=O)[C@@H](C(=O)O)N</smiles> is an aldehydic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-aspartate 4-semialdehyde. It is a tautomer of a L-aspartic acid 4-semialdehyde betaine.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion that is the dianion of alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2[C@@H](CO)O)O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)N)OC6[C@@H]([C@H](C([C@@H]([C@@H]6O)O)O)O)O)CO)CO)O)CO)O)O)O)O)O)O</smiles> is a glycoside comprising the linear pentasaccharide alpha-Galp(1->3)-beta-Galf-(1->3)-alpha-Manp-(1->3)-alpha-Manp-(1->4)-alpha-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a pentasaccharide derivative. It derives from a myo-inositol.


The molecule <smiles>C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is a 2,6-diaminopimelic acid in which both chiral centres have S configuration. It is a component of bacterial cell wall. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a LL-2,6-diaminopimelate(2-). It is a tautomer of a (2S,6S)-2,6-diaminopimelic acid dizwitterion.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A polyprenyl glucosyl phosphate in which a glucosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl glucosyl phosphate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)CO)CO)O)O</smiles> is an amino tetrasaccharide consisting of three alpha-D-acetaminoglucopyranose residues and a D-acetaminoglucose residue joined in sequence by (1->4) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O)O</smiles> is an oligosaccharide sufate consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid, an amino disaccharide and an enol.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion that is the dianion of alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> is A beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tricosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is tricosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)O)C)O</smiles> is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by hydroxy groups at positions 3 and 12, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha,12alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an 11-oxo steroid, a 7-oxo steroid, a steroid acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a monocarboxylic acid and a secondary alpha-hydroxy ketone.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a hydroxy ketone ascaroside that is ascr#2 in which the hydroxy group at position 2 of the ascarylopyranose moiety has been converted to the corresponding beta-D-glucoside. A metabolite of the nematode Caenorhabditis elegans, it is only weakly dauer inducing, but synergises with ascr#2, ascr#3, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a glycosyl glycoside derivative, a methyl ketone and a hydroxy ketone ascaroside. It derives from an ascr#2.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A polyprenyl phospho oligosaccharide that is a trisaccharide consisting of one mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> is A beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-henicosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is henicosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a tetrapeptide composed of L-asparagine, L-methionine, L-tryptophan and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-methionine and a L-tryptophan.


The molecule <smiles>[H][C@@]12C\C=C/C[C@]3([H])O[C@]4([H])C[C@]5([H])O[C@]6([H])CC(=O)O[C@@]6([H])C[C@@H](C)C[C@@]5(C)O[C@@]4([H])C[C@H](C)[C@@]3([H])O[C@@]1([H])C\C=C/[C@@]1([H])O[C@@]3(C)C[C@@]4([H])O[C@@]5([H])[C@@H](O)C[C@@H](CC(=C)C=O)O[C@]5([H])C[C@]4([H])O[C@]3([H])CCC[C@]1([H])O2</smiles> <smiles>[H][C@@]12C\C=C/C[C@]3([H])O[C@]4([H])C[C@]5([H])O[C@]6([H])CC(=O)O[C@@]6([H])C[C@@H](C)C[C@@]5(C)O[C@@]4([H])C[C@H](C)[C@@]3([H])O[C@@]1([H])C\C=C/[C@@]1([H])O[C@@]3(C)C[C@@]4([H])O[C@@]5([H])[C@@H](O)C[C@@H](CC(=C)C=O)O[C@]5([H])C[C@]4([H])O[C@]3([H])CCC[C@]1([H])O2</smiles> is A ciguatoxin comprising a linear sequence of ten trans-fused five-, six-, eight- and nine-membered rings. It is also related to or classified as ciguatoxin .


The molecule <smiles>C(CCCCCN=C(N)N)CCCCN=C(N)N.Cl.Cl</smiles> is a hydrochloride resulting from the reaction of decamethylenediguanidine with 2 mol eq. of hydrogen chloride. It has a role as a hypoglycemic agent, a nephrotoxin and a hepatotoxic agent. It is a hydrochloride and a guanidinium salt. It contains a synthalin A(2+).


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion that is the dianion of beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antineoplastic agent, an antimetabolite, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor and an EC 2.1.1.45 (thymidylate synthase) inhibitor. It contains a pemetrexed(2-).


The molecule <smiles>C(CSC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)[C@@H](C(=O)O)N</smiles> is an S-(5-deoxy-D-ribos-5-yl)-L-homocysteine in which the anomeric centre has beta-configuration. It has a role as an Escherichia coli metabolite. It derives from a L-homocysteine.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A polyprenyl phospho oligosaccharide that is a disaccharide consisting of two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O</smiles> is a dimethylxanthine that is 3,7-dihydro-1H-purine-2,6-dione which is substituted at positions 1,3 and 7 by a 5-hydroxyhexyl group, methyl group and methyl group, respectively. It is a secondary alcohol and a dimethylxanthine.


The molecule <smiles>[C@H](C(=O)O)(NC(=O)N)O</smiles> is the (-)-enantiomer of ureidoglycolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (-)-ureidoglycolate. It is an enantiomer of a (+)-ureidoglycolic acid.


The molecule <smiles>N[C@@H](CO)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>N[C@@H](CO)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-serine. Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of L-seryl-AMP(1-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , L-serine derivative .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O</smiles> is a tetracyclic diterpenoid consisting of sordaricin in which the primary hydroxy hydrogen has been replaced by a 6-deoxy-beta-D-altropyranosyl group. It has a role as a fungal metabolite. It is a tetracyclic diterpenoid, a monosaccharide derivative, a glycoside, an aldehyde, a bridged compound and a 3-oxo monocarboxylic acid. It is a conjugate acid of a 4'-O-demethylsordarin(1-).


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)CO)O)O)O)O</smiles> is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It derives from an isomaltose and an alpha-lactose.


The molecule <smiles>N[C@@H](CO)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>N[C@@H](CO)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-seryl-AMP. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O</smiles> is a tryptophan derivative resulting from the formal condensation of the alpha-amino group of tryptophan with malonic acid. It is a tryptophan derivative, a dicarboxylic acid and a secondary carboxamide. It derives from a malonic acid.


The molecule <smiles>[H]C(O)=C1N=C(Cc2ccccc2)OC1=O</smiles> <smiles>[H]C(O)=C1N=C(Cc2ccccc2)OC1=O</smiles> is A 1,3-oxazole having benzyl, hydroxymethylene and oxo groups at positions 2, 4 and 5 respectively. It is a conjugate acid of 2-benzyl-4-oxidomethylene-5-oxazolone(1-) . It is also related to or classified as gamma-lactone  . It is also related to or classified as 1,3-oxazoles .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](C1=O)O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O</smiles> is a UDP-amino sugar having 2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose(2-).


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is a 2-monolysocardiolipinin which the remaining phosphatidyl acyl groups at positions 1 and 1' are specified as linoleoyl while that at position 2' is specified as oleoyl. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin(2-).


The molecule <smiles>[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O</smiles> <smiles>[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O</smiles> is an organic anion that is the conjugate base of 2-benzyl-4-hydroxymethylene-5-oxazolone, arising from deprotonation of the enolic OH group. It is also related to or classified as organic anion .


The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol tetrakisphosphate having the four phosphate groups placed at the 3-, 4-, 5- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 3,4,5,6-tetrakisphosphate(8-).


The molecule <smiles>CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C</smiles> is a trans-chrysanthemic acid in which both stereocentres have R configuration. It derives from a (R,R)-chrysanthemal. It is a conjugate acid of a (R,R)-chrysanthemate. It is an enantiomer of a (-)-trans-chrysanthemic acid.


The molecule <smiles>[Na+].[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O</smiles> <smiles>[Na+].[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O</smiles> is an organic sodium salt having 2-benzyl-4-oxidomethylene-5-oxazolone as the counterion. It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(CCl)O</smiles> is a secondary alcohol that is isopropanol in which one of the methyl hydrogen atoms is substituted by chlorine. It is an organochlorine compound and a secondary alcohol. It derives from a hydride of a propane.


The molecule <smiles>C1(=C(C(=O)C1=O)[O-])O</smiles> is a carbon oxoanion which is a monoanion obtained by the deprotonation of one of the hydroxy groups of squaric acid. It is a conjugate base of a squaric acid. It is a conjugate acid of a squarate.


The molecule <smiles>O.O.[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C</smiles> <smiles>O.O.[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C</smiles> is A hydrate that is the dihydrate form of succinylcholine chloride. It has the role of muscle relaxant . It is also related to or classified as hydrate .


The molecule <smiles>CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2</smiles> is an aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. It has a role as a diagnostic agent, an antimetabolite and an EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor.


The molecule <smiles>C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43</smiles> is an organic cation that is the conjugate acid of tropisetron, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tropisetron.


The molecule <smiles>CC(C)(S)[C@H](C(O)=O)n1ccnc1Cc1ccccc1</smiles> <smiles>CC(C)(S)[C@H](C(O)=O)n1ccnc1Cc1ccccc1</smiles> is A monocarboxylic acid that is D-penicillamine in which the amino group has been replaced by a consisting 2-benzyl-1H-imidazol-1-yl moiety. Its functional parent is D-penicillamine .   It is also related to or classified as thiol  . It is also related to or classified as imidazoles , monocarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>O(C[C@@H](OC(CCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCC(C)C)=O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>O(C[C@@H](OC(CCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCC(C)C)=O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, isoheptadecanoyl and isopentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 50:2  .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of an ursodeoxycholic acid.


The molecule <smiles>[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O</smiles> <smiles>[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O</smiles> is the penicilloate(2-) species that is the dianion formed from benzylpenicilloic acid by deprotonation of both carboxy groups. It is the major microspecies present at pH 7.3. It is also related to or classified as penicilloate(2-)  .


The molecule <smiles>CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C</smiles> is the spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powdery mildew in the production of cereals, bananas and grapes. It has a role as a sterol biosynthesis inhibitor, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a dioxolane, a tertiary amino compound and a spiroketal.


The molecule <smiles>CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCC[C@@H]7C[C@H]7OC(=O)N1</smiles> is an azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C protease inhibitor. It is an azamacrocycle, a carbamate ester, a lactam, an aromatic ether, a member of cyclopropanes, a N-sulfonylcarboxamide and a quinoxaline derivative.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of triacontan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a triacontane.


The molecule <smiles>C1[C@H](NC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(=O)O</smiles> is an indolyl carbohydrate that is cyclodopa in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite. It is a beta-D-glucoside, a member of phenols, an indolyl carbohydrate and an indolyl carboxylic acid. It derives from a leucodopachrome.


The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(O)=O</smiles> <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(O)=O</smiles> is A penicilloic acid where the side-chain N-acyl group is specified as phenylacetyl. It has the role of epitope . It is a conjugate acid of benzylpenicilloate(1-) . It is a conjugate acid of benzylpenicilloate(2-) . It is also related to or classified as penicilloic acid  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CN)O)O)N</smiles> is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of glycine. It is a purine ribonucleoside 5'-monophosphate and a glycine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a glycyl-AMP(1-). It is a tautomer of a glycyl-AMP zwitterion.


The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isopentadecanoate.


The molecule <smiles>[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C</smiles> <smiles>[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C</smiles> is A chloride salt in which the negative charge of the chloride ions is balanced by succinylcholine dications. It has the role of muscle relaxant . It is also related to or classified as chloride salt .


The molecule <smiles>[2H]C([2H])(C(=O)O[2H])N([2H])[2H]</smiles> is a deuterated compound that is is an isotopologue of glycine in which all five hydrogen atoms have been replaced by deuterium. It is a deuterated compound and a glycine.


The molecule <smiles>[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O</smiles> <smiles>[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O</smiles> is A penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from zwitterion formation and deprotonation of the remaining carboxy group. It is also related to or classified as penicilloate anion .


The molecule <smiles>C1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\\C3=CC=C(C=C3)OCCO)/CCCl</smiles> is an organochlorine compound that is a selective estrogen receptor modulator; used for treatment of dyspareunia. It has a role as an estrogen receptor modulator, an antineoplastic agent and an anti-inflammatory agent. It is an organochlorine compound, an aromatic ether and a primary alcohol. It derives from a hydride of a stilbene.