The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=O)/C)/C)/C)C</smiles> is a seco retinoid formed by fission of the cyclohexene ring with addition of a hydrogen atom at each terminal group thus created.


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is a tripeptide composed of L-phenylalanine, L-valine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-valine and a L-aspartic acid.


The molecule <smiles>O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC(O)C(=O)C(O)CC3=O)C)CC(C)C</smiles> <smiles>O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC(O)C(=O)C(O)CC3=O)C)CC(C)C</smiles> is (9E)-4,6-Dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>S1C=C(C(N(C2=C(C=C(C=C2C)C)C)C(=O)CN3N=NC=4C3=CC=CC4)C(=O)NC(C)(C)C)C=C1</smiles> <smiles>S1C=C(C(N(C2=C(C=C(C=C2C)C)C)C(=O)CN3N=NC=4C3=CC=CC4)C(=O)NC(C)(C)C)C=C1</smiles> is 2-(N-[2-(Benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-thiophen-3-ylacetamide. It has the role of anticoronaviral agent . Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1C(C(CC1)CC(O)=O)CC=CCC</smiles> <smiles>O=C1C(C(CC1)CC(O)=O)CC=CCC</smiles> is 2-(3-Oxo-2-pent-2-enylcyclopentyl)acetic acid. Its functional parent is jasmonic acid . It is also related to or classified as Jasmonate derivatives .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl-myristoyl)-lipid A; major species at pH 7.3. It is a conjugate base of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A.


The molecule <smiles>COc1cc(CCN)cc(OC)c1OC</smiles> <smiles>COc1cc(CCN)cc(OC)c1OC</smiles> is A phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups. It has the role of hallucinogen . It has the role of plant metabolite . It is also related to or classified as phenethylamine alkaloid , primary amino compound , methoxybenzenes .


The molecule <smiles>CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(C)=O)C2O)C(CO)OC1OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)C1O</smiles> <smiles>CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(C)=O)C2O)C(CO)OC1OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)C1O</smiles> is A branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc in which the beta-D-Gal residue is substituted at position 6 by a beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc group. It is found in human milk. It has the role of human metabolite . It is also related to or classified as amino octasaccharide .


The molecule <smiles>CC(C)[C@]\\1(CCC2=C[C@@H](CC(=C)[C@H](CC[C@](/C=C1)(C)O)O)OC2=O)O</smiles> is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.


The molecule <smiles>CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N</smiles> is a quaternary ammonium ion and a member of phenanthridines. It has a role as an intercalator and a fluorochrome.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCC3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCC3)[C@H](C)CO</smiles> is (8S,9R)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Clc1ccc(c(Cl)c1)-c1ccc(Cl)cc1Cl</smiles> <smiles>Clc1ccc(c(Cl)c1)-c1ccc(Cl)cc1Cl</smiles> is A tetrachlorobiphenyl that is biphenyl in which each of the phenyl groups is substituted at positions 2 and 4 by chlorines. It is also related to or classified as dichlorobenzene  . It is also related to or classified as tetrachlorobiphenyl .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]</smiles> is A steroid sulfate that is the 3-sulfate of androsterone. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is androsterone . It is a conjugate acid of androsterone sulfate(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as steroid sulfate , androstanoid .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. 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)C(=O)C2=CC(=C(N2C3=C(NC(=C3Cl)Cl)C(=O)C4=CC=CC=C4O)Cl)Cl)O</smiles> is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is a member of pyrroles, an organochlorine compound, a member of phenols and an aromatic ketone.


The molecule <smiles>C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)[NH3+])C(=O)[O-])Cl</smiles> is the zwitterionic form of loracarbef. It is a carbacephem and a zwitterion. It is a tautomer of a loracarbef.


The molecule <smiles>CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31.Cl</smiles> is the hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and an antidepressant. It contains a cyclobenzaprine. It derives from a hydride of a dibenzo[a,d][7]annulene.


The molecule <smiles>[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC</smiles> <smiles>[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC</smiles> is A fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). It has the role of antineoplastic agent . It has the role of anticholesteremic drug . It has the role of prodrug . It has the role of Aspergillus metabolite . Its functional parent is mevastatin . Its functional parent is (S)-2-methylbutyric acid .  It is also related to or classified as delta-lactone  . It is also related to or classified as polyketide  . It is also related to or classified as fatty acid ester  . It is also related to or classified as hexahydronaphthalenes , statin (naturally occurring) .


The molecule <smiles>C1=C(NC=N1)C[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of histidinate(1-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidine. It is a conjugate acid of a D-histidinate(2-). It is an enantiomer of a L-histidinate(1-).


The molecule <smiles>O1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@]3([C@]([C@H](O)[C@H](OC(=O)/C=C/C4=CC=CC=C4)[C@@H]3C)(C(=C1)C(OC)=O)[H])[H]</smiles> <smiles>O1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@]3([C@]([C@H](O)[C@H](OC(=O)/C=C/C4=CC=CC=C4)[C@@H]3C)(C(=C1)C(OC)=O)[H])[H]</smiles> is methyl (1S,4aS,5S,6R,7R,7aR)-5-hydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])[H])C</smiles> is pregnenolone sulfate. It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor . It has the role of human metabolite . Its functional parent is pregnenolone . It is a conjugate acid of pregnenolone sulfate(1-) . It is also related to or classified as steroid sulfate .


The molecule <smiles>C1(=C(C(=O)C(=C(C1=O)O)O)O)O.O.O</smiles> is the hydrate of tetrahydroxy-1,4-benzoquinone. The number of water molecules of crystallization (n) is variable, although most commonly the dihydrate (shown in the diagram) is formed in the solid phase. It contains a tetrahydroxy-1,4-benzoquinone.


The molecule <smiles>[C@H]1(C(=O)NC(=O)N1)NC(=O)N</smiles> is an optically active form of allantoin having (S)-(+)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (R)-(-)-allantoin.


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)C</smiles> is luteolin rhamnoside glucuronide. It is also related to or classified as glucosiduronic acid , flavonoids .


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


The molecule <smiles>C(N[C@H](C(=O)[O-])CO)([C@@H](NC([H])=O)CCSC)=O</smiles> <smiles>C(N[C@H](C(=O)[O-])CO)([C@@H](NC([H])=O)CCSC)=O</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-formyl-L-methionyl-L-serine; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)[O-]</smiles> is an organic anion obtained by deprotonation of the amide group of oxidized Renilla luciferin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an oxidized Renilla luciferin.


The molecule <smiles>Cc1ncnc2[nH]cnc12</smiles> <smiles>Cc1ncnc2[nH]cnc12</smiles> is purine bearing a methyl substituent at position 6. It has the role of EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor . It is also related to or classified as purines .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamylglycyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide.


The molecule <smiles>CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-tetradecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-tetradecanoyl-4'-phosphopantetheine.


The molecule <smiles>O1C23C(C(NC2=O)CC(C)C)C(C(=CC3C=C(CCCC(O)C=CC1=O)C)C)C</smiles> <smiles>O1C23C(C(NC2=O)CC(C)C)C(C(=CC3C=C(CCCC(O)C=CC1=O)C)C)C</smiles> is 6-hydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an alpha-D-Glcp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-galactose . It is also related to or classified as alpha-D-Glcp-(1->3)-D-Galp  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC)O)O)O</smiles> is a phosphatidylinositol mannoside having on a myo-inositol ring a phosphatidyl moiety (carrying palmitoyl and 10-methyloctadecanoyl groups) at the 1-position, an alpha-D-mannosyl residue at the 2-position, a palmitoyl group at the 5-position and a 6-O-palmitoyl-alpha-D-mannosyl group at the 6-position. It has a role as a bacterial metabolite and an allergen. It is a conjugate acid of a 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphonato}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol.


The molecule <smiles>O1C23C4(C(C5(C(CC4=O)C(C(O)CC5=O)(C)C)C)CCC2(C(OC(=O)C13)C=6C=COC6)C)C</smiles> <smiles>O1C23C4(C(C5(C(CC4=O)C(C(O)CC5=O)(C)C)C)CCC2(C(OC(=O)C13)C=6C=COC6)C)C</smiles> is 7-(Furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-5,13,19-trione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@H](C)CO</smiles> is (8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)/C=C/C4=CC(=CC(=C4)O)O)CO</smiles> is a lignan that is (2R)-2,3-dihydro-1,4-benzodioxin-2-ylmethanol which is substituted by a 2-(3,5-dihydroxyphenyl)ethenyl group at position 6 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 3. It is a stilbenolignan isolated from the seeds of Aiphanes aculeata and exhibits potent inhibitory efficacy against cyclooxygenase-1 and -2 (COX-1 and COX-2). It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a stilbenoid, a lignan, an aromatic ether and a benzodioxine.


The molecule <smiles>C(CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC)CCCCCCCCC</smiles> <smiles>C(CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC)CCCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. Its functional parent is octadecanoic acid . It is a conjugate acid of 12-(octadecanoyloxy)octadecanoate . It is also related to or classified as fatty acid ester  . It is also related to or classified as 12-hydroxyoctadecanoic acid  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC(C1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)O</smiles> is propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a photosensitizing agent. It is a member of carbazoles and an organochlorine compound.


The molecule <smiles>COC1(COC2=CC=CC=C2O1)C3=NCCN3</smiles> is a benzodioxine that is idazoxan substituted at position 2 by a methoxy group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine, a cyclic ketal and a member of imidazolines. It derives from an idazoxan.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(C4=CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=C(O)C=C4)=CC(=O)C3=C(O)C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(C4=CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=C(O)C=C4)=CC(=O)C3=C(O)C2)CO</smiles> is Luteolin-3',7-di-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C</smiles> is a cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aR,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It has a role as a plant metabolite. It is a cyclopentapyran and an iridoid monoterpenoid.


The molecule <smiles>C(CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)[O-])CCCCCC)CCCCCCCCC</smiles> <smiles>C(CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)[O-])CCCCCC)CCCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 12-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(CCCC[C@H](CC(=O)O)O)CCCCO</smiles> is a dihydroxy monocarboxylic acid that is 12-hydroxylauric acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 12-hydroxylauric acid.


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


The molecule <smiles>[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12</smiles> <smiles>[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12</smiles> is an organic sodium salt that is 2',4',5',7'-tetrabromofluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organobromine compound  . It is also related to or classified as organic sodium salt .


The molecule <smiles>COC(=O)C(CC(=O)[O-])C1=CC=CC=C1</smiles> is a monocarboxylic acid anion that is the conjugate base of 4-methoxy-4-oxo-3-phenylbutanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 4-methoxy-4-oxo-3-phenylbutanoic acid.


The molecule <smiles>O=C(N[C@H](C(=O)[O-])C)[C@@H](NC(=O)C)C</smiles> <smiles>O=C(N[C@H](C(=O)[O-])C)[C@@H](NC(=O)C)C</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-acetyl-L-alanyl-L-alanine; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is the R-enantiomer of 1,2-dioleoyl-3-palmitoylglycerol. It has a role as a mouse metabolite. It is a 1,2-dioleoyl-3-palmitoylglycerol and a triacyl-sn-glycerol. It is an enantiomer of a 1,2-dioleoyl-3-palmitoyl-sn-glycerol.


The molecule <smiles>CC1=NC=C(N1CCO)[N+](=O)[O-]</smiles> is a member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death. It has a role as an antitrichomonal drug, a prodrug, an antibacterial drug, an antimicrobial agent, an antiparasitic agent, a xenobiotic, an environmental contaminant and a radiosensitizing agent. It is a member of imidazoles, a C-nitro compound and a primary alcohol. It is a conjugate base of a metronidazole(1+).


The molecule <smiles>CCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is a pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and 2-oxoheptyl groups respectively. It has a role as a metabolite. It is a polyketide and a member of 2-pyranones.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)COC(=O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)COC(=O)C</smiles> is [6-[3-(4-Hydroxyphenyl)-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl ethanoate. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CC(=O)CC(C)=O</smiles> <smiles>CC(=O)CC(C)=O</smiles> is A beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups. It is a conjugate acid of acetylacetonate . It is also related to or classified as beta-diketone .


The molecule <smiles>COCC1=CC=C(C=C1)O</smiles> is a member of the class of phenols that is p-cresol in which one of the methyl hydrogens has been replaced by a methoxy group. It has a role as a plant metabolite.


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)O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O</smiles> is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Capsular polysaccharide of Streptococcus suis serotype 2.


The molecule <smiles>CCOC(=O)CC[C@]1([C@@H](CCC(=C)[C@@H]1CC[C@H]2C(=CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C)C)C(=C)C)C</smiles> is a triterpenoid that is the 3-ethyl ester of lansic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a triterpenoid, an ethyl ester and a dicarboxylic acid monoester. It derives from a lansic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H](C(O3)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)CO)O)O)O)O)O)O</smiles> is a mannopentaose consisting of D-mannose in which the hydroxy groups at positions 2 and 6 have each been glycosylated by an alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC[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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctacosanoic acid [(R)-3-hydroxymontanic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from an octacosanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctacosanoyl-CoA(4-).


The molecule <smiles>Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl</smiles> <smiles>Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl</smiles> is A tetrachlorobiphenyl that is biphenyl in which the hydrogens at the 2 and 5 position of each benzene ring are replaced by chlorines. It is also related to or classified as dichlorobenzene  . It is also related to or classified as tetrachlorobiphenyl .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C(=O)C2=CC=CC=C2NC1=O</smiles> is a member of the class of quinolones that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a quinolone, a cyclic ketone, an aromatic ketone and a delta-lactam. It derives from a 1,2,3,4-tetrahydroquinoline.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)[NH3+])OS(=O)(=O)[O-])O)O</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide 3-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion and an ionic polymer. It is a conjugate base of a heparan sulfate alpha-D-glucosaminide 3-sulfate.


The molecule <smiles>Clc1cccc(c1)-c1cc(Cl)ccc1Cl</smiles> <smiles>Clc1cccc(c1)-c1cc(Cl)ccc1Cl</smiles> is A trichlorobiphenyl that is 1,4-dichlorobenzene in which one of the hydrogens has been replaced by a 3-chlorophenyl group. It is also related to or classified as dichlorobenzene  . It is also related to or classified as trichlorobiphenyl , monochlorobenzenes .


The molecule <smiles>[O-][N+](=O)C1=CC=CC2=C1NN=C2</smiles> <smiles>[O-][N+](=O)C1=CC=CC2=C1NN=C2</smiles> is A member of the class of indazoles that is 1H-indazole substituted by a nitro group at position 7. It is a nitric oxide synthase (NOS) inhibitor. It has the role of antinociceptive agent . It has the role of anxiolytic drug . It has the role of analgesic . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of neuroprotective agent . It is also related to or classified as C-nitro compound , indazoles .


The molecule <smiles>O=C1N(C=2C(C1NC(=O)C)=CC(=CC2)CC)CCN3CCOCC3.Cl</smiles> <smiles>O=C1N(C=2C(C1NC(=O)C)=CC(=CC2)CC)CCN3CCOCC3.Cl</smiles> is N-[5-Ethyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]acetamide;hydron;chloride. It has the role of anticoronaviral agent . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>O([C@H]1[C@@](O[C@@H]([C@@H](O)[C@@H]1O)CO)(C2=C(O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5)[H])[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> <smiles>O([C@H]1[C@@](O[C@@H]([C@@H](O)[C@@H]1O)CO)(C2=C(O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5)[H])[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is isovitexin 2''-O-beta-D-glucosyl 7-O-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (5R)-5-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (5R)-5-hydroxyhexanoic acid. It is a conjugate acid of an ascr#12(1-).


The molecule <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCCCCCCCCC/C=C/C(=O)O)O</smiles> <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCCCCCCCCC/C=C/C(=O)O)O</smiles> is Phlebiachrysoic acid E. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C2=C(O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5)[H]</smiles> <smiles>O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C2=C(O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5)[H]</smiles> is isovitexin 7-O-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride with tetradecanoyl (myristoyl) as the acyl group. It has a role as a Caenorhabditis elegans metabolite. It is a 1-monoglyceride and a tetradecanoate ester.


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite and an apoptosis inhibitor. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a ginsenoside, a tetracyclic triterpenoid, a 6alpha-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.


The molecule <smiles>CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CC[NH+]4CCOCC4.[Cl-]</smiles> is the hydrochloride salt of doxapram. A central and respiratory stimulant with a brief duration of action, both doxapram hydrochloride and its hydrate are used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It contains a doxapram.


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C(O)=O</smiles> is A penicillin compound having a 6beta-(2R)-2-(methylideneamino)-2-phenylacetamido side-group. It is a conjugate acid of metampicillin(1-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>ClCC(=O)N1CCN(C=2N=C(N=C3SC4=C(C32)CCC(C4)C)CC)CC1</smiles> <smiles>ClCC(=O)N1CCN(C=2N=C(N=C3SC4=C(C32)CCC(C4)C)CC)CC1</smiles> is CID 3192987. It has the role of anticoronaviral agent . It is also related to or classified as N-arylpiperazine .


The molecule <smiles>CCCCCC(CCCCCC(=O)O)O</smiles> is a hydroxy fatty acid comprising lauric acid carrying a single hydroxy substituent at position 7. It is a hydroxy fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 7-hydroxylaurate.


The molecule <smiles>CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (S,S)-9,10-dihydroxyoctadecanoic acid. It is a hydroxy monocarboxylic acid anion and a hydroxy fatty acid anion. It is a conjugate base of a (S,S)-9,10-dihydroxyoctadecanoic acid.


The molecule <smiles>OS(=O)(=O)[S-].OS(=O)(=O)[S-].[Au]</smiles> is an inorganic anion that is a linear coordination complex of gold(I) bound to two thiosulfate ligands. It is a gold coordination entity, an inorganic anion and a trivalent inorganic anion.


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO</smiles> is kaempferol 3-arabinofuranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(CC(O)=O)=CC</smiles> <smiles>[H]C(CC(O)=O)=CC</smiles> is A pentenoic acid having the double bond at position 3. It is a conjugate acid of pent-3-enoate . It is also related to or classified as pentenoic acid .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC(OC)=C(C3OC4=C(C(=O)C3)C(OC)=CC(OC)=C4)C=C2)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC(OC)=C(C3OC4=C(C(=O)C3)C(OC)=CC(OC)=C4)C=C2)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is 4'-Hydroxy-5,7,2'-trimethoxyflavanone 4'-rhamnosyl-(1->6)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]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)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)O)CO)CO)CO)O)CO)O)O</smiles> is an amino hexasaccharide consisting of N-acetyl-alpha-D-galactosamine, alpha-D-galactose, beta-D-galactose, N-acetyl-alpha-D-glucosamine, beta-D-galactose, and beta-D-glucose residues joined in sequence with (1->3)-, (1->4)-, (1->4)-, (1->3)- and (1->4)-linkages, respectively. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


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@H](CCCCCCCCC(=O)O)O)O</smiles> is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxydodecanedioic acid. It is a conjugate acid of a (S)-3-hydroxydodecanedioyl-CoA(5-).


The molecule <smiles>[H+].[H+].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12</smiles> <smiles>[H+].[H+].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12</smiles> is the cationic form of ethidium homodimer. It has the role of fluorochrome . Its functional parent is ethidium . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCC(C)CC(C)CCC</smiles> is an alkane that is dodecane substituted by methyl groups at positions 4 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a dodecane.


The molecule <smiles>O=C1N(/C(/C(=O)N2C1CCC2)=C\C3=CC=C(O)C=C3)C</smiles> <smiles>O=C1N(/C(/C(=O)N2C1CCC2)=C\C3=CC=C(O)C=C3)C</smiles> is (3Z)-3-[(4-Hydroxyphenyl)methylidene]-2-methyl-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>CCCCC[C@@H]1CC[C@@H](CCCCC(=O)N([C@H](C(=O)O1)CC2=CC=C(C=C2)OCCO)C)C</smiles> is a macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a pentyl group at position 13 (the 3S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. It has a role as an antifungal agent and a Penicillium metabolite. It is a macrolide antibiotic, a lactam and an aromatic ether.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A.


The molecule <smiles>C[C@@H]1CN(C[C@@H](N1)C)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)CCC4=CC(=CC(=C4)OC)OC</smiles> is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino substituent of 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has a role as a fibroblast growth factor receptor antagonist. It is a member of pyrazoles, a N-arylpiperazine and a member of benzamides.


The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphate in which the acyl group is specified as caproyl (hexanoyl). It is a 1-acyl-sn-glycerol 3-phosphate and a hexanoate ester. It is a conjugate acid of a 1-caproyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C(=O)([C@@H]([NH3+])C)N[C@H](C(=O)[O-])CO</smiles> <smiles>C(=O)([C@@H]([NH3+])C)N[C@H](C(=O)[O-])CO</smiles> is an L-aminoacyl-L-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-alanyl-L-serine; major species at pH 7.3. It is also related to or classified as L-aminoacyl-L-amino acid zwitterion  .


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


The molecule <smiles>CC(CC=O)(CC(=O)O)O</smiles> is a 5-oxo monocarboxylic acid and a 3-hydroxy monocarboxylic acid. It derives from a valeric acid. It is a conjugate acid of a mevaldate.


The molecule <smiles>C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is an iridoid monoterpenoid with formula C17H26O10 that is isolated from several plant species and exhibits neuroprotective and anti-inflammatory properties. It has a role as a plant metabolite, a neuroprotective agent, an EC 3.4.23.46 (memapsin 2) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-inflammatory agent and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a cyclopentapyran, a beta-D-glucoside, an enoate ester, a monosaccharide derivative, an iridoid monoterpenoid, a methyl ester and a secondary alcohol.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO</smiles> is 3-(2,4-dimethoxyphenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C)C1CCCCC1</smiles> <smiles>CN(C)C1CCCCC1</smiles> is A tertiary amine consisting of cyclohexane having a dimethylamino substituent. It is also related to or classified as tertiary amine  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO</smiles> is an L-talofuranose in which the anomeric centre has beta configuration. It is also related to or classified as L-talofuranose  .


The molecule <smiles>OC([C@@H](O)C)([C@@H](O)C)C(OCC=1C(NC(=O)CCC(O)=O)=CC=CC1)=O</smiles> <smiles>OC([C@@H](O)C)([C@@H](O)C)C(OCC=1C(NC(=O)CCC(O)=O)=CC=CC1)=O</smiles> is 4-[2-[[(3S)-2,3-Dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-4-oxobutanoic acid. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide resulting from the formal condensation of the carboxy group of L-alpha-aminobutyric acid [(2S)-2-aminobutanoic acid] with the amino group of glycine. It is a dipeptide, a glycine derivative, a secondary carboxamide, a primary amino compound and a carboxylic acid. It derives from a L-alpha-aminobutyric acid. It is a tautomer of a N-[(2S)-2-ammoniobutanoyl]glycinate.


The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a glycosmisic acid. It derives from a ferulic acid. It is a conjugate acid of an ent-glycosmisate. It is an enantiomer of a (2R,3S)-glycosmisic acid.


The molecule <smiles>CC[C@@H](O)[C@@H](C)\C=C(/C)\C=C\[C@@]1(O)[C@H](C)C[C@H](CC)C(=O)[C@H]1C</smiles> <smiles>CC[C@@H](O)[C@@H](C)\C=C(/C)\C=C\[C@@]1(O)[C@H](C)C[C@H](CC)C(=O)[C@H]1C</smiles> is A polyketide isolated from the marine actinomycete Salinispora pacifica. It has the role of marine metabolite . It has the role of bacterial metabolite .  It is also related to or classified as diol  . It is also related to or classified as polyketide  . It is also related to or classified as cyclohexanones , olefinic compound .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)N</smiles> is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising leucyl, lysyl, leucyl, lysyl, seryl, isoleucyl, valyl, seryl, tryptophyl, alanyl, lysyl, lysyl, valyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa basalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.


The molecule <smiles>C(CN(CC(=O)O)CC(=O)O)NCC(=O)O</smiles> is an ethylenediamine derivative in which three of the four amine protons of ethylenediamine are replaced by carboxymethyl groups. It has a role as a chelator and a bacterial xenobiotic metabolite. It is an ethylenediamine derivative, a polyamino carboxylic acid, a tricarboxylic acid and a glycine derivative. It is a conjugate acid of an ethylenediaminetriacetate(2-).


The molecule <smiles>C[Si](C)(C)CCC(=O)O</smiles> is an organosilicon compound that is propionic acid substituted at position 3 by a trimethylsilyl group. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). It is an organosilicon compound and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(trimethylsilyl)propionate.


The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O</smiles> is a dimethoxyflavone that is the 3,7-di-O-methyl derivative of quercetagetin. It is a tetrahydroxyflavone and a dimethoxyflavone. It derives from a quercetagetin. It is a conjugate acid of a 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone(1-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H]([C@@H](O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H]([C@@H](O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is aromadendrin 7-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a glucosiduronic acid derivative formed by linkage of beta-D-glucosiduronic acid with the 5'-oxygen of abacavir. One of the two major metabolites of abacavir in humans (the other is the 5'-carboxylic acid, CHEBI:64192). It has a role as a metabolite. It derives from an abacavir.


The molecule <smiles>C(=N)=S</smiles> is a hydracid and a one-carbon compound. It is a conjugate acid of a thiocyanate. It is a tautomer of a thiocyanic acid.


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=C3C(=C2O)CC(=O)C=C3O)O</smiles> is a member of the class of anthracenones that is anthracen-1(4H)-one substituted by a methyl group at position 6 and by hydroxy groups at positions 3, 8, 9 and 10, respectively. It is an anthracenone and a member of phenols.


The molecule <smiles>Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> <smiles>Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is 2,3,3',4,5-pentachlorobiphenyl. It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as pentachlorobiphenyl , monochlorobenzenes .


The molecule <smiles>[C@@]12([C@](C(C=3C(C=4C(=CC=CC4[C@@](C3[C@@H]1O)(C)O)O)=O)=O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O)[H]</smiles> <smiles>[C@@]12([C@](C(C=3C(C=4C(=CC=CC4[C@@](C3[C@@H]1O)(C)O)O)=O)=O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O)[H]</smiles> is A member of the class of tetracyclines with formula C22H22N2O9 that is an intermediate in the biosynthesis of oxytetracycline by Streptomyces rimosus. It has the role of bacterial metabolite . It is also related to or classified as tetracyclines .


The molecule <smiles>O([C@@H]1OC=C([C@@]2([C@]1(C(=C[C@@H]2O)COC(=O)C)[H])[H])C(OC)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1OC=C([C@@]2([C@]1(C(=C[C@@H]2O)COC(=O)C)[H])[H])C(OC)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is Daphylloside. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO</smiles> is (8S,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is the N-octadecananoyl (stearoyl) derivative of sphingosine. It derives from a sphingosine and an octadecanoic acid. It is a conjugate acid of a N-octadecanoylsphingosine 1-phosphate(2-).


The molecule <smiles>C=CCC(C/C(=N\\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a hydroxy-alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 4-hydroxy-6-[(sulfooxy)imino]hex-1-en-6-yl group at the anomeric sulfur. It is a hydroxy-alkenylglucosinolic acid and a secondary alcohol. It derives from a glucobrassicanapin. It is a conjugate acid of a gluconapoleiferin(1-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC</smiles> is a CDP-diacylglycerol in which both of the phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a CDP-dipalmitoyl-sn-glycerol(2-).


The molecule <smiles>S(CCC(N)CC(O)=O)C</smiles> <smiles>S(CCC(N)CC(O)=O)C</smiles> is 3-Amino-5-methylsulfanylpentanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>CCCCCC/C=C\\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C=C/CCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as (9Z,11Z)-octadecadienoyl. It has a role as a mouse metabolite. It derives from an octadeca-9,11-dienoic acid.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)O</smiles> is an oxylipin, an olefinic compound, a secondary alcohol and a prostaglandins H. It has a role as a mouse metabolite. It is a conjugate acid of a prostaglandin H2(1-).


The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)NCCC(=O)N[C@@H](CCC(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O)CO)O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dipeptide that consists of beta-alanyl-L-glutamine amide bearing a 2-carboxy-4,6-dinitrophenyl (DNCP) substituent at the amino terminus while the amides at the carboxy terminus and side-chain are substituted by beta-D-glucopyranos-2-yl groups. It is a dipeptide, a C-nitro compound, a N-acyl-beta-D-glucosamine and a member of benzoic acids.


The molecule <smiles>CC(CC1=C(C=C(C=C1Cl)Cl)Cl)N(C(=O)C2=CN(N=C2C(F)F)C)OC</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of N-methoxy-1-(2,4,6-trichlorophenyl)propan-2-amine. It is a trichlorobenzene, a monocarboxylic acid amide, an aromatic amide, a member of pyrazoles and an organofluorine compound.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 1-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4)CN3C2=C1[O-])OC)COC(=O)N)[O-]</smiles> is a phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-demethylmitomycin A(1-).


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O</smiles> is a branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.


The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)[O-])/C)/C)/C=C/C=C(/C(=O)[O-])\\C</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of crocetin. The major species at pH 7.3. It is a conjugate base of a crocetin.


The molecule <smiles>Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)cc(Cl)cc1Cl</smiles> <smiles>Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)cc(Cl)cc1Cl</smiles> is 2,2'3,4',6,6'-Hexachloro-4-biphenylol.  It is also related to or classified as trichlorobenzene  . It is also related to or classified as biphenyls .


The molecule <smiles>[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C</smiles> <smiles>[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C</smiles> is A tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae. It has the role of antimicrobial agent . It has the role of anti-inflammatory drug . It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It has the role of bacterial metabolite . It is also related to or classified as tetracyclines .


The molecule <smiles>C(=O)([C@H](C)NC([C@@H](NC([H])=O)CCSC)=O)N[C@H](C(=O)[O-])CO</smiles> <smiles>C(=O)([C@H](C)NC([C@@H](NC([H])=O)CCSC)=O)N[C@H](C(=O)[O-])CO</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-formyl-L-methionyl-L-alanyl-L-serine; major species at pH 7.3. It is also related to or classified as peptide anion .


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


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\CC(C)(C)O)\\C)\\C)/CCCC(C)(C)O</smiles> is a carotenol that is 3,4-didehydrolycopene carrying two hydroxy substituents at positions 1 and 1'. It has a role as a marine metabolite. It is a carotenol, a diol and a tertiary alcohol.


The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)O)CCCCC)=C\CCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)O)CCCCC)=C\CCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. Its functional parent is 13-hydroxyoctadecanoic acid . Its functional parent is palmitoleic acid . It is a conjugate acid of 13-[(9Z)-hexadecenoyloxy]octadecanoate .  It is also related to or classified as fatty acid ester  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as stearoyl. It derives from an oleic acid and an octadecanoic acid.


The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC</smiles> is a trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3' and C-4' respectively. Isolated from Citrus reticulata and Salvia tomentosa, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities. It has a role as an anti-ulcer drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a trimethoxyflavone and a dihydroxyflavone.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@H](C)CO</smiles> is 3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl</smiles> <smiles>O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl</smiles> is A cyclohexadienediol in which the two hydroxy groups are ortho and cis to one another, with chlorine atoms on each of the other four ring carbons. Its functional parent is 1,2,3,4-tetrachlorobenzene . It is also related to or classified as cyclohexadienediol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)[O-])CCCCC)=C\CCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)[O-])CCCCC)=C\CCCCCC</smiles> is A mnocarboxylic acid anion that is the conjugate base of 13-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(CC(=O)O)C(=O)CC(=O)CC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is suberic acid which oxo groups replace the hydrogens at positions 3 and 5. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has a role as a human metabolite. It is an alpha,omega-dicarboxylic acid and a beta-diketone.


The molecule <smiles>COC1=C(C=C(C(=C1)C/C=C\\CC2=CC(=C(C(=C2)O)Br)O)O)Br</smiles> is an organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea alga Colpomenia sinuosa and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an organobromine compound and an aromatic ether.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3)C(OC)=CC(OC)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3)C(OC)=CC(OC)=C2OC</smiles> is Hibiscetin heptamethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=CC=1C(=NN(C1)CC2=CC=CC=C2)C=3C=NC=CC3</smiles> <smiles>O=CC=1C(=NN(C1)CC2=CC=CC=C2)C=3C=NC=CC3</smiles> is 1-Benzyl-3-pyridin-3-yl-1H-pyrazole-4-carbaldehyde. It has the role of anticoronaviral agent . It is also related to or classified as pyrazolopyridine .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxyestrone 2-O-(beta-D-glucuronide).


The molecule <smiles>[C@H]1([C@@H](C(=C(C(=C1Cl)Cl)Cl)Cl)O)O</smiles> is a cyclohexadienediol in which the two hydroxy groups are ortho and cis to one another, with chlorine atoms on each of the other four ring carbons. It is a cyclohexadienediol and an organochlorine compound. It derives from a 1,2,3,4-tetrachlorobenzene.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H](C=O)O)O)O)O)O</smiles> is a glycosylarabinose consisting of aldehydo-D-arabinose having a beta-D-galactopyranosyl residue at the 3-position. It is a tautomer of a beta-D-Gal-(1->3)-D-Ara.


The molecule <smiles>ClC1=CC=C(C(=O)C=2N([N+]([O-])=C3C2C=CC=C3)CCC(=O)N)C=C1</smiles> <smiles>ClC1=CC=C(C(=O)C=2N([N+]([O-])=C3C2C=CC=C3)CCC(=O)N)C=C1</smiles> is 2-(3-Amino-3-oxopropyl)-3-(4-chlorobenzoyl)-2H-indazole 1-oxide. It has the role of anticoronaviral agent . It is also related to or classified as benzoylpyrazole  .


The molecule <smiles>OC(C(O)C)(CC)C(OCC=1C(NC(=O)CCC(O)=O)=CC=CC1)=O</smiles> <smiles>OC(C(O)C)(CC)C(OCC=1C(NC(=O)CCC(O)=O)=CC=CC1)=O</smiles> is 4-[2-[(2-ethyl-2,3-dihydroxybutanoyl)oxymethyl]anilino]-4-oxobutanoic acid. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3OC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3OC)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC</smiles> is a sulfoxide that is omeprazole in which one of the methyl hydrogens at position 5 on the pyridine ring is substituted by a hydroxy group. It has a role as a drug metabolite. It is a member of benzimidazoles, a member of pyridines, a sulfoxide and an aromatic ether. It derives from an omeprazole.


The molecule <smiles>CC1=C(N=CN1)C(=O)O</smiles> is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively. It has a role as a metabolite.


The molecule <smiles>C([C@@H](C(=O)O)NC(=O)N)C(=O)O</smiles> is the L-enantiomer N-carbamoylaspartic acid. It has a role as a metabolite. It is a N-carbamoyl-L-amino acid, a N-carbamoylaspartic acid and a L-aspartic acid derivative. It is a conjugate acid of a N-carbamoyl-L-aspartate(2-).


The molecule <smiles>COC1=C(C=C2CN3CC[C@]4([C@@H]3CC(=O)C=C4)C2=C1)O</smiles> is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aS,10bR-diastereomer). It has a role as a plant metabolite. It is an aromatic ether, an isoquinoline alkaloid, an organic heterotetracyclic compound, a member of phenols, an enone, a cyclic ketone, a bridged compound and a tertiary amino compound. It is a conjugate base of a (4aS,10bR)-noroxomaritidine(1+). It is an enantiomer of a (4aR,10bS)-noroxomaritidine.


The molecule <smiles>O[C@@]12[C@]3([C@@]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CC4)C=O)(CC[C@@]1([C@H](CC2)C=6C=CC(OC6)=O)C)[H])[H]</smiles> <smiles>O[C@@]12[C@]3([C@@]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CC4)C=O)(CC[C@@]1([C@H](CC2)C=6C=CC(OC6)=O)C)[H])[H]</smiles> is Hellebrigenin glucoside. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>CC(=O)OCCC(N)C(O)=O</smiles> <smiles>CC(=O)OCCC(N)C(O)=O</smiles> is an alpha-amino acid that is homoserine in which the alcoholic hydroxy group has been converted to the corresponding acetate. Its functional parent is homoserine . It is also related to or classified as acetate ester  . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC)=C\CCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC)=C\CCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. Its functional parent is palmitoleic acid . Its functional parent is 12-hydroxyoctadecanoic acid . It is a conjugate acid of 12-[(9Z)-hexadecenoyloxy]octadecanoate .  It is also related to or classified as fatty acid ester  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@H](CC[C@@H](C(C)CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 26. It has a role as a human metabolite. It is an oxysterol, a 24-hydroxy steroid, a 3beta-sterol, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>CC1=CC(=CC(=C1C2=C(C3=C(C=C2O)OC4=CC(=O)C=C(C4=N3)C)C)O)O</smiles> is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional hydroxy and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectively. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a member of resorcinols and a polyphenol.


The molecule <smiles>N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is A scyllo-inositol phosphate having a monophosphate group at the 4-position as well as the hydroxy group at the 1-position replaced by an amino group. It is a conjugate acid of 1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-) . It is also related to or classified as scyllo-inositol phosphate .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> is A C-glycosyl compound that is luteolin substituted at positions 8 and 6 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has the role of antioxidant . It has the role of metabolite . It has the role of anti-inflammatory agent . Its functional parent is luteolin .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as C-glycosyl compound .


The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)[O-])CCCCCC)=C\CCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)[O-])CCCCCC)=C\CCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)O[C@@]7([C@]1(OC(C7)(C)C)O)O</smiles> is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a beta-D-glucoside and a monosaccharide derivative.


The molecule <smiles>C=C(CCO)CO</smiles> is a glycol that is 1,4-butanediol substituted at position 2 by a methylidene group. It is a glycol, a primary allylic alcohol and a homoallylic alcohol.


The molecule <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)CC(=O)C1=CC=C(N[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)C=C1)C)C)C</smiles> <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)CC(=O)C1=CC=C(N[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)C=C1)C)C)C</smiles> is Mohangic acid E. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)[O-]</smiles> is the conjugate base of 2-dehydro-3-deoxy-D-gluconic acid; major species at pH 7.3. It is a carbohydrate acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 2-dehydro-3-deoxy-D-gluconic acid.


The molecule <smiles>C\C=C\C#C</smiles> <smiles>C\C=C\C#C</smiles> is A 3-penten-1-yne in which the double bond adopts a trans-configuration. It is also related to or classified as 3-penten-1-yne  .


The molecule <smiles>CC1=C(C(=CS1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C</smiles> is an N-sulfonylurea in which the sulfur atom is attached to a 4-(methoxycarbonyl)-2-methylthiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a herbicide used for the selective control of grasses and broadleaf weeds primarily in corn. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It is a member of thiophenes, a methyl ester, a member of triazoles, a N-sulfonylurea and an ether. It derives from a thiencarbazone.


The molecule <smiles>C1CNC[C@H]([NH2+]1)C(=O)[O-]</smiles> is zwitterionic form of (S)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of a (S)-piperazine-2-carboxylate. It is a tautomer of a (S)-piperazine-2-carboxylic acid.


The molecule <smiles>Cl.ClC1=CC=C(C(OC=2C=NC=CC2)=O)C=C1</smiles> <smiles>Cl.ClC1=CC=C(C(OC=2C=NC=CC2)=O)C=C1</smiles> is Hydron;pyridin-3-yl 4-chlorobenzoate;chloride. It has the role of anticoronaviral agent . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(=CCC/C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)/C)C</smiles> is tetraanion of geranoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cis-geranoyl-CoA.


The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups. It has the role of antibacterial drug . It has the role of drug allergen . It is a conjugate acid of cefotaxime(1-) . It is also related to or classified as cephalosporin  . It is also related to or classified as oxime O-ether  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)C</smiles> is Quercetin 3-rutinoside 7-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate.


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OCC5=CC4)O)C)C)(C)C)C</smiles> is a scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species. It has a role as an animal metabolite. It is an organic heteropentacyclic compound, a scalarane sesterterpenoid and an acetate ester. It derives from a 12-epi-scalarin.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N</smiles> is one of the primary forms of gastrin that is a 14-membered peptide consisting of Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe residues joined in sequence. It is a gastrin and a peptidyl amide.


The molecule <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)C[C@@H](O)C1=CC=C(NC(=O)C)C=C1)C)C)C</smiles> <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)C[C@@H](O)C1=CC=C(NC(=O)C)C=C1)C)C)C</smiles> is Mohangic acid D. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is D-arabino-hex-3-ulose 6-phosphate. It is a conjugate acid of D-arabino-hex-3-ulose 6-phosphate(2-) . It is also related to or classified as ketohexose monophosphate .


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


The molecule <smiles>[O-]S(=O)(=O)[O-].[Mg+2]</smiles> is a magnesium salt having sulfate as the counterion. It has a role as an anticonvulsant, a cardiovascular drug, a calcium channel blocker, an anaesthetic, a tocolytic agent, an anti-arrhythmia drug, an analgesic and a fertilizer. It is a magnesium salt and a metal sulfate.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O</smiles> is a tetrasaccharide that is beta-D-glucopyranuroic acid, attached in sequence to beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-xylopyranose by (1->3), (1->3), and (1->4) glycosidic linkages, respectively. It is a member of glucuronic acids and a tetrasaccharide.


The molecule <smiles>C[C@H](CCC(=C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 3 and 25, a methylidene group at position 24 and an oxo group at position 7. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a secondary alcohol and a tertiary alcohol.


The molecule <smiles>CC\C=C\CCC1CCCC(=O)O1</smiles> <smiles>CC\C=C\CCC1CCCC(=O)O1</smiles> is A 6-(3-hexenyl)tetrahydro-2H-pyran-2-one in which the double bond adopts a trans-configuration. It is also related to or classified as 6-(3-hexenyl)tetrahydro-2H-pyran-2-one  .


The molecule <smiles>P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1O)O)(OC(=O)C4=CC=C(C(=C4N)O)C)(=O)O</smiles> <smiles>P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1O)O)(OC(=O)C4=CC=C(C(=C4N)O)C)(=O)O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 2-amino-3-hydroxy-4-methylbenzoic acid. It has the role of bacterial metabolite . Its functional parent is adenosine 5'-monophosphate . Its functional parent is 3-hydroxy-4-methylanthranilic acid . It is a conjugate acid of 2-amino-3-hydroxy-4-methylbenzoyl-AMP(1-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , acyclic mixed acid anhydride .


The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O</smiles> is a third-generation cephalosporin antibiotic, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position and a [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl group at the 3-position. It has a role as an antibacterial drug. It is a conjugate acid of a cefmenoxime(1-).


The molecule <smiles>C1=CC=C(C(=C1)S(=O)(=O)O)S(=O)(=O)O</smiles> is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 2 respectively.


The molecule <smiles>[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12</smiles> <smiles>[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12</smiles> is ethidium homodimer. It has the role of intercalator . It has the role of fluorochrome . Its functional parent is ethidium . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(=O)NC(CCP(C)([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)NC(CCP(C)([O-])=O)C([O-])=O</smiles> is dianion of N-acetylphosphinothricin obtained by deprotonation of carboxylic acid and phosphinate functions. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C([C@H](C)NC([C@@H](NC([H])=O)CCSC)=O)(=O)[O-]</smiles> <smiles>C([C@H](C)NC([C@@H](NC([H])=O)CCSC)=O)(=O)[O-]</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-formyl-L-methionyl-L-alanine; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>CC/C=C\\CC1C(C=CC1=O)CCCCCCCC(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)OC(=O)CCCCCCCC4C=CC(=O)C4C/C=C\\CC</smiles> is an arabidopside that is arabidopside B in which the hydrogen of the hydroxy group at position 6 of the beta-D-galactosyl moiety is replaced by an alpha-D-galactosyl group. It is an arabidopside, a beta-D-galactoside, a diester, a glycosylgalactose derivative and a glycoglycerolipid.


The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCCCC)=C\CCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCCCC)=C\CCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. Its functional parent is 9-hydroxyoctadecanoic acid . Its functional parent is palmitoleic acid . It is a conjugate acid of 9-[(9Z)-hexadecenoyloxy]octadecanoate .  It is also related to or classified as fatty acid ester  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15R-positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5(S),15(R)-DiHETE(1-).


The molecule <smiles>C1CCNCC1</smiles> is an azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine. It has a role as a reagent, a protic solvent, a base, a catalyst, a plant metabolite, a human metabolite and a non-polar solvent. It is a saturated organic heteromonocyclic parent, an azacycloalkane, a secondary amine and a member of piperidines. It is a conjugate base of a piperidinium.


The molecule <smiles>OC(O)C(Cl)Cl</smiles> <smiles>OC(O)C(Cl)Cl</smiles> is 2,2-Dichloro-1,1-ethanediol. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>I\C=C\C(OCC)=O</smiles> <smiles>I\C=C\C(OCC)=O</smiles> is Ethyl 3-iodo-2E-acrylate. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative consisting of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide unit. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>[S@@](C[C@@H](C(O)=O)N)(CC=C)=O</smiles> <smiles>[S@@](C[C@@H](C(O)=O)N)(CC=C)=O</smiles> is an L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group. It has the role of antioxidant . It has the role of antimicrobial agent . It has the role of neuroprotective agent . It has the role of plant metabolite . It has the role of cardioprotective agent . It is also related to or classified as sulfoxide  . It is also related to or classified as olefinic compound , L-cysteine derivative , non-proteinogenic alpha-amino acid , L-alanine derivative .


The molecule <smiles>OC(CCCCCCCCCCCCCC(O)O)C(O)=O</smiles> <smiles>OC(CCCCCCCCCCCCCC(O)O)C(O)=O</smiles> is 2,15,16-trihydroxy palmitic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl derivatives. Its functional parent is beta-D-Gal-(1->3)-alpha-D-GalNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC)=C\CCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC)=C\CCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO)OO</smiles> is a bis(hydroperoxy)icosatetraenoate that is the conjugate base of (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid.


The molecule <smiles>C1=CC=C(C=C1)CC=NC2=C(C=C(C(=C2)C[C@@H](C(=O)O)N)O)O</smiles> is an imine that is L-tyrosine bearing an additional hydroxy substituent at position 2 as well as a (2-phenylethylidene)amino substituent at position 5. It has a role as a metabolite. It is a L-tyrosine derivative, an imine and a non-proteinogenic L-alpha-amino acid. It derives from a 2-phenylethylamine.


The molecule <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)CC(=O)C1=CC=C(NC(=O)C)C=C1)C)C)C</smiles> <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)CC(=O)C1=CC=C(NC(=O)C)C=C1)C)C)C</smiles> is Mohangic acid C. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C(\\[C@@H]4[C@H](C3)[C@](CC4=O)(C)O)/C=O)C)C=C(C)C</smiles> is a sesterterpenoid that is ophiobolane with a hydroxy group at position 3, oxo groups at positions 5 and 25, double bonds at positions 7-8 and 19-20, and an oxygen link between positions 14 and 18. It is an oxaspiro compound, an enal, a cyclic ketone, a tertiary alcohol and a sesterterpenoid. It derives from a hydride of an ophiobolane.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has the role of cofactor . It has the role of micronutrient . It has the role of nutraceutical . It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor . It has the role of EC 3.1.3.11 (fructose-bisphosphatase) inhibitor . It has the role of adenosine A1 receptor agonist . It has the role of fundamental metabolite . It is a conjugate acid of adenosine 5'-monophosphate(2-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>CC(=O)NCCCC(=O)O</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the monoacetylation of the nitrogen of GABA. It has a role as a metabolite. It is a N-acyl-gamma-aminobutyric acid and a member of acetamides. It is a conjugate acid of a 4-acetamidobutanoate.


The molecule <smiles>C(=C\\C(=O)[O-])\\C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of maleic acid. It has a role as an algal metabolite, a mouse metabolite and a plant metabolite. It contains a maleate(2-).


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1[NH3+])O)O)OP(=O)([O-])[O-])O)O</smiles> is an inositol phosphate oxoanion that is the conjugate base of 1-amino-1-deoxy-scyllo-inositol 4-phosphate, arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-amino-1-deoxy-scyllo-inositol 4-phosphate.


The molecule <smiles>C[C@@H]([C@H](C)O)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 (S)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S,3S)-3-hydroxy-2-methylbutanoic acid. It has a role as a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a hydroxybutanoyl-CoA and a methylbutanoyl-CoA. It derives from a (2S,3S)-3-hydroxy-2-methylbutanoic acid and a butyryl-CoA. It is a conjugate acid of a (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-).


The molecule <smiles>O1[C@@H]([C@@H](O)C(=O)C=2C1=CC(O)=C(OC)C2)C3=CC=CC=C3</smiles> <smiles>O1[C@@H]([C@@H](O)C(=O)C=2C1=CC(O)=C(OC)C2)C3=CC=CC=C3</smiles> is 7-Hydroxy-6-methoxydihydroflavonol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C/C/1=C\\CC/C(=C/CC/C(=C/[C@H]2[C@@H](CC1)[C@@H](C(=O)O2)CN(C)C)/C)/C(=O)O</smiles> is a cembrane diterpenoid isolated from Lobophytum and shown to have anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone, a monocarboxylic acid and a tertiary amine.


The molecule <smiles>C[NH+]1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O</smiles> is the conjugate acid of morphine arising from protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a morphine.


The molecule <smiles>C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C</smiles> is a cholestanoid that is cholest-4-en-26-oic acid substituted by an alpha-hydroxy group at position 7 and an oxo group at position 3. It is an intermediate metabolite in the bile acid synthesis. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a cholestanoid, a steroid acid and a monocarboxylic acid. It is a conjugate acid of a 7alpha-hydroxy-3-oxo-4-cholestenoate.


The molecule <smiles>FC(F)(F)C1=CC(N2CCN(C(=O)C3=C4C(=NC(O)=C3)C=CC=C4)CC2)=CC=C1</smiles> <smiles>FC(F)(F)C1=CC(N2CCN(C(=O)C3=C4C(=NC(O)=C3)C=CC=C4)CC2)=CC=C1</smiles> is 4-[4-[3-(Trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one. It has the role of anticoronaviral agent . It is also related to or classified as quinolines .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position. It is an anthocyanin cation, a rutinoside and a disaccharide derivative. It is a conjugate acid of a pelargonidin 3-O-rutinoside betaine.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O</smiles> is an alpha-D-galactoside that is 1D-chiro-inositol having an alpha-D-galactosyl residue attached at position 2 via a glycosidic linkage. It has a role as a plant metabolite. It is an alpha-D-galactoside and a monosaccharide derivative. It derives from a 1D-chiro-inositol.


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O</smiles> is a ring assembly consisting of two 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid units joined by a 4,4'-linkage. The tetrasodium salt is the histological dye 'Pontamine sky blue 5B'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols, an aminonaphthalenesulfonic acid, an aromatic ether and a ring assembly. It is a conjugate acid of a Pontamine sky blue 5B(4-).


The molecule <smiles>C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/C[N+]3=C(C4=C(N=C3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N)/C)CCCC2(C)C</smiles> is an organic cation that is adenosine alkylated at position N1 by a tuberculosinyl group. It has a role as a bacterial metabolite. It derives from an adenosine and a tuberculosinol.