The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino pentasaccharide consisting of N-acetyl-alpha-neuraminic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose units connected via sequential (2->3), (1->3), (1->3) and (1->4) linkages. It is found in human milk. It has the role of human metabolite . It is a conjugate acid of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp(1-) . It is also related to or classified as neuraminic acids , amino pentasaccharide .


The molecule <smiles>C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)[O-])O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 3-dehydroquinic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (-)-quinate. It is a conjugate base of a 3-dehydroquinic acid.


The molecule <smiles>O=C1C([C@]2([C@](CC1)(C=3C(CC2)=C(OC)C(=CC3O)C(C)C)C)[H])(C)C</smiles> <smiles>O=C1C([C@]2([C@](CC1)(C=3C(CC2)=C(OC)C(=CC3O)C(C)C)C)[H])(C)C</smiles> is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3, 11 and 14 respectively by oxo, hydroxy and methoxy groups. It is found in Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , abietane diterpenoid , carbotricyclic compound , cyclic ketone .


The molecule <smiles>C[N+](C)(C)CCCC(=O)O</smiles> is a quaternary ammonium ion that is the conjugate acid of 4-(trimethylammonio)butanoate. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-(trimethylammonio)butanoate.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl</smiles> is a sulfone that is diphenylsulfone in which one of the phenyl groups is substituted by chlorine at position 4, while the other is substituted by a chlorine at positions 2, 4, and 5. It is an organochlorine acaricide, a trichlorobenzene, a sulfone and a member of monochlorobenzenes.


The molecule <smiles>CC1C(CC(C(O1)OC(C)CCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (10R)-10-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (10R)-10-hydroxyundecanoic acid. It is a conjugate acid of an ascr#18(1-).


The molecule <smiles>CC(=NC#N)N(C)CC1=CN=C(C=C1)Cl</smiles> is a carboxamidine that is acetamidine in which the amino hydrogens are substituted by a (6-chloropyridin-3-yl)methyl and a methyl group while the hydrogen attached to the imino nitrogen is replaced by a cyano group. It has a role as a neonicotinoid insectide, an environmental contaminant and a xenobiotic. It is a monochloropyridine, a nitrile and a carboxamidine. It derives from a 2-chloropyridine.


The molecule <smiles>CCCN1CCN(CC1)CCCNC(=O)C2=CC3=C(S2)C4=C(C=CC(=C4)C)NC3=O</smiles> <smiles>CCCN1CCN(CC1)CCCNC(=O)C2=CC3=C(S2)C4=C(C=CC(=C4)C)NC3=O</smiles> is 8-methyl-4-oxo-N-[3-(4-propyl-1-piperazinyl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC1=C(C=C(O1)C2=CC3=C(C=C2)OCCO3)C(=O)NC(CCC(=O)OC)C(=O)OC</smiles> <smiles>CC1=C(C=C(O1)C2=CC3=C(C=C2)OCCO3)C(=O)NC(CCC(=O)OC)C(=O)OC</smiles> is 2-[[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furanyl]-oxomethyl]amino]pentanedioic acid dimethyl ester. It is also related to or classified as glutamic acid derivative .


The molecule <smiles>CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3C)C=C(C=C5)OC)(C(=O)OC)O</smiles> is a vinca alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary alcohol. It derives from a vindoline. It is a conjugate base of a deacetoxyvindolinium(1+).


The molecule <smiles>CC1=C(NC2=CC=CC=C12)C(=O)O</smiles> is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-methyl-2-indolate.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that consists of cholesterol bearing an oxo substituent at position 7. It has a role as a neuroprotective agent. It is a 3beta-sterol, a cholestanoid, a 7-oxo steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>CC1=NC(=CC=C1)C#CC2=CC=CC=C2.Cl</smiles> is a hydrochloride salt obtained by reaction of 2-methyl-6-(phenylethynyl)pyridine with one equivalent of hydrochloric acid. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has a role as a metabotropic glutamate receptor antagonist and an anxiolytic drug. It contains a 2-methyl-6-(phenylethynyl)pyridinium(1+).


The molecule <smiles>C(C(N[C@H](C(O)=O)CCC(=O)O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> <smiles>C(C(N[C@H](C(O)=O)CCC(=O)O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is an N-(long-chain-fatty-acyl)-L-glutamic acid in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has the role of marine metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is also related to or classified as N-(long-chain-fatty-acyl)-L-glutamic acid  .


The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)OS(=O)(=O)O)O</smiles> is a disaccharide derivative consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and D-xylopyranose joined by a (1->4) glycosidic linkage. It is a glucosiduronic acid, a disaccharide derivative and an oligosaccharide sulfate.


The molecule <smiles>N1C(NC(C(C1C2N3C(NC3=C2)=O)(C)N)=O)=O</smiles> <smiles>N1C(NC(C(C1C2N3C(NC3=C2)=O)(C)N)=O)=O</smiles> is A member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5-amino-5-methyl-2,4-dioxodihydropyrimidin-6-yl group. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as azabicycloalkane , pyrimidone , aminopyrimidine .


The molecule <smiles>CS(=O)(=O)O.C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of lomitapide and methanesulfonic acid. Used as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a MTP inhibitor. It contains a lomitapide(1+).


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a malvidin and a trans-4-coumaric acid.


The molecule <smiles>C(C(CN)([2H])[2H])(CC(C(=O)O)N)([2H])[2H]</smiles> <smiles>C(C(CN)([2H])[2H])(CC(C(=O)O)N)([2H])[2H]</smiles> is A deuterated compound that is lysne in which the methylene hydrogens at positions 4, 4, 5 and 5 have been replaced by deuterium. It is also related to or classified as deuterated compound , non-proteinogenic alpha-amino acid .


The molecule <smiles>CCOC1=C2C(=CC=C1)SC(=NC(=O)C3=CC=CO3)N2CC(=O)OC</smiles> <smiles>CCOC1=C2C(=CC=C1)SC(=NC(=O)C3=CC=CO3)N2CC(=O)OC</smiles> is 2-[4-ethoxy-2-[2-furanyl(oxo)methyl]imino-1,3-benzothiazol-3-yl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C[C@H]1C(=O)O[C@H]2[C@@]13CC[C@H]4[C@]([C@@H]3CCO2)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C</smiles> is a hexacyclic triterpenoid with formula C30H46O5, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a gamma-lactone, a monocarboxylic acid and an organic heterohexacyclic compound.


The molecule <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an  organophosphate oxoanion that is the dianion of D-arabinose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has the role of Escherichia coli metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[N+]1(CCCCC1)C</smiles> is a quaternary ammonium ion has that has two methyl groups and a pentamethylene-1,5-diyl group attached to the nitrogen. Its salts are used as plant growth inhibitors. It has a role as an agrochemical, a Maillard reaction product and a plant growth retardant.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C</smiles> is a steroid acid consisting of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene having a carboxy group at the 4-position. It is a steroid acid, a 3beta-hydroxy steroid and a hydroxy monocarboxylic acid. It is a conjugate acid of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate. It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>CCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is the (5Z,8Z,10E,14Z)-stereoisomer of 12-HETE. It has the role of mouse metabolite . It is a conjugate acid of 12-HETE(1-) . It is also related to or classified as 12-HETE  .


The molecule <smiles>CC[O-]</smiles> <smiles>CC[O-]</smiles> is an organic anion that is the conjugate base of ethanol. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organic anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](CO)O</smiles> is a 1-O-alkyl-sn-glycerol that has octadecyl as the alkyl group. The S enantiomer of batilol. It is a batilol and a 1-O-alkyl-sn-glycerol.


The molecule <smiles>Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1O</smiles> <smiles>Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1O</smiles> is conjugate base of quercetin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonol oxoanion  .


The molecule <smiles>CC1=CC=C(C=C1)NC(=S)NCC23C=CC(O2)C4C3C(=O)N(C4=O)C5=CC=C(C=C5)C</smiles> <smiles>CC1=CC=C(C=C1)NC(=S)NCC23C=CC(O2)C4C3C(=O)N(C4=O)C5=CC=C(C=C5)C</smiles> is 1-(4-methylphenyl)-3-[[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]thiourea. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=NC7=C6N=C(NC7=O)N)N8C=CC(=NC8=O)N)N9C=NC1=C9N=C(NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@@H]2C[C@@H](O1)N1[C@@H](C3=NC(=O)N(C=C3C)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O2)O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=CC(=NC2=O)N)O)[C@@](C(=O)NC1=O)(C)O</smiles> is a single-strand DNA oligonucleotide comprised of three deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-T-G-A-T-T-A-T-G-G-A-C, with a (6-4) lesion at the central two thymidine residues.


The molecule <smiles>N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O</smiles> is A  non-proteinogenic L-alpha-amino acid that is L-glutamic acid in which one of the gamma-hydrogens is substituted by a carboxy group. It is also related to or classified as tricarboxylic acid , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-).


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H](C(=N5)/C=C\\6/[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)O)/[N-]6)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni]</smiles> is a metalloporphyrin having nickel as the central metal atom; an intermediate in the biosynthesis of coenzyme F430 in methanogenic bacteria. It has a role as a bacterial metabolite. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a 15,17(3)-seco-F430-17(3)-acid(6-).


The molecule <smiles>O=C1NC(C(=O)NC1C)C</smiles> <smiles>O=C1NC(C(=O)NC1C)C</smiles> is Pyrazine, 3,6-dihydro-3,6-dimethyl-2,5-dihydroxy-. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(=O)(C1=CC=C(C(=C1)OC)NC2=NC=C(C(=N2)NC)Cl)N3CCOCC3</smiles> <smiles>C(=O)(C1=CC=C(C(=C1)OC)NC2=NC=C(C(=N2)NC)Cl)N3CCOCC3</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-{[5-chloro-4-(methylamino)pyrimidin-2-yl]amino}-3-methoxybenzoic acid with the amino group of morpholine. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic ether , aminopyrimidine , morpholines , secondary amino compound .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)CNC(=O)C[NH3+]</smiles> is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Ile. Major microspecies at pH 7.3. It is a tautomer of a Gly-Gly-Ile.


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](N)[C@H]1O)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](N)[C@H]1O)CO</smiles> is A 2-amino-2-deoxy-D-galactopyranose that has alpha- configuration at the anomeric centre. It is also related to or classified as 2-amino-2-deoxy-D-galactopyranose  .


The molecule <smiles>COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2.Cl</smiles> is a hydrochloride salt that is obtained by reaction of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine with one equivalent of hydrogen chloride. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It contains a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+).


The molecule <smiles>CCCCCC(/C=C/C=C\\CCCCCCCCCC(=O)O)O</smiles> is a hydroxyeicosadienoic acid that consists of 11Z,13E-eicosatrienoic acid bearing a 15-hydroxy substituent. It is produced by non-enzymatic oxidation of 11,14-eicosadienoic acid. There are no reports in the literature of biological activity associated with 15-HEDE. It has a role as a metabolite.


The molecule <smiles>N[C@@H](CSP(O)(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CSP(O)(O)=O)C(O)=O</smiles> is A phosphoamino acid consisting of L-cysteine carrying an S-phospho substituent.   It is also related to or classified as S-substituted L-cysteine  . It is also related to or classified as phosphoamino acid , organic thiophosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine O-40:6 in which the alkyl and the acyl groups at positions 1 and 2 are octadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine O-40:6 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>C1=CC(=C(C=C1Cl)C(=O)O)[O-]</smiles> is conjugate base of 5-chlorosalicylic acid. It is a chlorobenzoate and a hydroxybenzoate. It is a conjugate base of a 5-chlorosalicylic acid.


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO</smiles> is (2R,3S,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\CCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 10. It derives from a gamma-linolenic acid. It is a conjugate acid of a 10-HPO(6,8,12)TrE(1-).


The molecule <smiles>CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H](C(=O)C)O)O)O)O)O</smiles> is a pentol that is 12,16-dimethylicosan-2-one in which the five hydroxy substituents are located at positions 3, 5, 10, 14 and 15. It has a role as a bacterial xenobiotic metabolite. It is a pentol, a ketone and a secondary alcohol.


The molecule <smiles>COC(=O)C1CC2=CC=CC=C2CN1C(=O)CCl</smiles> <smiles>COC(=O)C1CC2=CC=CC=C2CN1C(=O)CCl</smiles> is 2-(2-chloro-1-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>O[Sb](=O)([O-])[O-]</smiles> is a divalent inorganic anion obtained by removal of two protons from antimonic acid. It is an antimony oxoanion and a divalent inorganic anion. It is a conjugate base of an antimonate(1-). It is a conjugate acid of an antimonate(3-).


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4-).


The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)NCC5CCCCC5</smiles> <smiles>CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)NCC5CCCCC5</smiles> is N-[(2R,4aR,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>O[C@@H]1CO[C@H]([C@@H]1O)n1c(Cl)nc2cc(Cl)c(Cl)cc12</smiles> <smiles>O[C@@H]1CO[C@H]([C@@H]1O)n1c(Cl)nc2cc(Cl)c(Cl)cc12</smiles> is d-Erythrofuranose in which the anomeric hydroxy group has been replaced by a 2,5,6-trichlorobenzimidazol-1-yl group (beta-anomer). It is also related to or classified as 1-erythrosylbenzimidazole .


The molecule <smiles>C1=CC=C2C(=C1)N=C(N2CC(=O)NNC3=C4C=C(C=CC4=NC3=O)Br)C(F)(F)F</smiles> <smiles>C1=CC=C2C(=C1)N=C(N2CC(=O)NNC3=C4C=C(C=CC4=NC3=O)Br)C(F)(F)F</smiles> is N'-(5-bromo-2-oxo-3-indolyl)-2-[2-(trifluoromethyl)-1-benzimidazolyl]acetohydrazide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O</smiles> is a quinic acid that is (-)-quinic acid acylated at positions 1 and 5 by caffeoyl and feruloyl groups respectively. It is a polyphenol and a quinic acid. It derives from a (-)-quinic acid, a trans-caffeic acid and a ferulic acid.


The molecule <smiles>[C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)O)OC(C(CCC5=NC=CC=C5C(OC[C@@]3(O4)C)=O)(C)O)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O</smiles> <smiles>[C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)O)OC(C(CCC5=NC=CC=C5C(OC[C@@]3(O4)C)=O)(C)O)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C36H45NO18 originally isolated from Tripterygium wilfordii. It has the role of plant metabolite . It has the role of human xenobiotic metabolite .   It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , organic heteropentacyclic compound , macrocyclic lactone , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>CC/C=C\\C[C@@H](C(=O)/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)O)O</smiles> is a member of the class of resolvins that is resolvin D2 in which the 16-hydroxy group has undergone formal oxidation to the corresponding ketone. It has a role as a human xenobiotic metabolite. It is a diol, an enone, an oxo fatty acid, a resolvin, a secondary allylic alcohol, a secondary alpha-hydroxy ketone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 16-oxoresolvin D2(1-).


The molecule <smiles>[C@H]1(O)C(O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O</smiles> <smiles>[C@H]1(O)C(O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O</smiles> is A D-glucopyranose 6-phosphate(2-) resulting from deprotonation of the phosphate OH groups of D-galactopyranose 6-phosphate; major species at pH 7.3. It is also related to or classified as D-hexopyranose 6-phosphate(2-)  .


The molecule <smiles>O=C1N[C@H](C2=C(O)C(OC)=CC(=C2)C)C=3C1=C(OC)C=C(O)C3</smiles> <smiles>O=C1N[C@H](C2=C(O)C(OC)=CC(=C2)C)C=3C1=C(OC)C=C(O)C3</smiles> is Entonalactam A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O</smiles> is a 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group. It has a role as an Escherichia coli metabolite. It is a 4-hydroxy monocarboxylic acid, a 2-hydroxy monocarboxylic acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a (-)-quinic acid. It is a conjugate acid of a 3-dehydroquinate.


The molecule <smiles>OC(=O)Cc1ccc(Cl)cc1</smiles> <smiles>OC(=O)Cc1ccc(Cl)cc1</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has the role of xenobiotic metabolite . Its functional parent is acetic acid . It is a conjugate acid of 4-chlorophenylacetate . It is also related to or classified as monocarboxylic acid , monochlorobenzenes .


The molecule <smiles>C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl</smiles> is a member of the class of chalcones that is trans-chalcone substituted by a chloro group at position 4. It is a member of chalcones and a member of monochlorobenzenes. It derives from a trans-chalcone.


The molecule <smiles>COC(=O)CC1=CC(=O)N(N1)C2=CC=CC=C2</smiles> <smiles>COC(=O)CC1=CC(=O)N(N1)C2=CC=CC=C2</smiles> is 2-(3-oxo-2-phenyl-1H-pyrazol-5-yl)acetic acid methyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>CC1COC(=O)C2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C</smiles> is an organic heterotricyclic compound that is 4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a metabolite of the synthetic musk galaxolide. It has a role as a marine xenobiotic metabolite. It is a member of isochromenes, an organic heterotricyclic compound and a delta-lactone.


The molecule <smiles>C=1(C(=C(C(=C(C1F)COC(C2C(C2/C=C\C(F)(F)F)(C)C)=O)F)F)COC)F</smiles> <smiles>C=1(C(=C(C(=C(C1F)COC(C2C(C2/C=C\C(F)(F)F)(C)C)=O)F)F)COC)F</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of 2,2-dimethyl-3-[(1Z)-3,3,3-trifluoroprop-1-en-1-yl]cyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-(methoxymethyl)benzyl alcohol. It is an unspecified mixture of  isomers at the cyclopropane ring; the trifluoropropenyl side-chain has Z configuration. It is an insecticide with rapid knock-down activity. It has the role of pyrethroid ester insecticide . It is also related to or classified as carboxylic ester  . It is also related to or classified as cyclopropanes , tetrafluorobenzene .


The molecule <smiles>C[Se]CC(C(=O)O)N</smiles> is an alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent and a human metabolite. It is a member of selenocysteines and a non-proteinogenic alpha-amino acid. It is a conjugate base of a Se-methylselenocysteinium. It is a conjugate acid of a Se-methylselenocysteinate.


The molecule <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)C3[C@@]1(O)COC(C3)(OCC)C</smiles> <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)C3[C@@]1(O)COC(C3)(OCC)C</smiles> is O-ethylhydroxydihydrofusarubin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C(C(=C34)O)[C@@H]8[C@H]([C@H](OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O</smiles> is a proanthocyanidin isolated from the bark of Cinnamomum cassia. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.


The molecule <smiles>C1([C@@H]2CC(NCCCN(CCCCN2)C(=O)C3=COC=C3)=O)=CC=CC=C1</smiles> <smiles>C1([C@@H]2CC(NCCCN(CCCCN2)C(=O)C3=COC=C3)=O)=CC=CC=C1</smiles> is A cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a furan-3-carbonyl group.  It is also related to or classified as lactam  . It is also related to or classified as furans , spermidine alkaloid , azamacrocycle .


The molecule <smiles>CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC</smiles> is a bisbenzylisoquinoline alkaloid that is (1beta)- berbaman which has been substituted by methyl groups at the 2 and 2' positions, by methoxy groups at the 6, 6', and 12 positions, and by a hydroxy group at position 7. Isolated from Stephania tetrandra, it has been found to possess neuroprotective and anti-tumour activity. It has a role as an antineoplastic agent, an anti-inflammatory agent, an antioxidant, an anti-HIV-1 agent, a neuroprotective agent and a plant metabolite. It is a macrocycle, a bisbenzylisoquinoline alkaloid and an aromatic ether.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as myristoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is 1-(2,5-difluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)O</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens of the amino group is replaced by a 4-methylbenzyl group. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has a role as a lipoxygenase inhibitor and a plant metabolite. It is an aminobenzoic acid and a secondary amino compound. It derives from an anthranilic acid.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is 2-cis,6-trans-farnesyl diphosphate. It is a conjugate acid of 2-cis,6-trans-farnesyl diphosphate(3-) . It is also related to or classified as farnesyl diphosphate  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion that is the dianion of beta-D-glucose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a beta-D-glucose 1-phosphate.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)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]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose consisting of two alpha-D-galactopyrase residues and a D-galactopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It is also related to or classified as galactotriose .


The molecule <smiles>C(/C=C\\C(=O)O)C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid that is (Z)-2-hexenedioic acid in which the hydrogens at position 5 are substituted by an oxo group. It derives from a 2-hexenedioic acid. It is a conjugate acid of a (Z)-5-oxohex-2-enedioate.


The molecule <smiles>Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C</smiles> <smiles>Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C</smiles> is trianion of flavin adenine dinucleotide arising from deprotonation of the diphosphate OH groups and the imide nitrogen. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as vitamin B2 , organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/26:0).


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@H]([C@@H]([C@@H]3C#N)C4=CC=CC=C4)CO</smiles> <smiles>C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@H]([C@@H]([C@@H]3C#N)C4=CC=CC=C4)CO</smiles> is (2R,3R,4R)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


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=CCCCC(=O)[O-])O</smiles> is pentaanion of 2,3-didehydropimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 2,3-didehydropimeloyl-CoA.


The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC([O-])=O)C([O-])=O</smiles> <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of (7R)-7-(4-carboxybutanamido)cephalosporanic acid. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)O)C)C</smiles> is a tetracyclic triterpenoid that is cucurbitadienol in which the side-chain double bond (position 24-25) has undergone formal oxidation to introduce hydroxy groups at positions 24 and 25 (the 24R stereoisomer). It is a biometabolite of mogrosides found in Siraitia grosvenorii. It has a role as an antineoplastic agent. It is a tetracyclic triterpenoid and a hydroxy seco-steroid. It derives from a cucurbitadienol.


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


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an octadecatrienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z)-octadecatrienoyl-CoA. It is a 2,3-trans-enoyl CoA(4-) and an octadecatrienoyl-CoA(4-). It is a conjugate base of a (2E,9Z,12Z)-octadecatrienoyl-CoA.


The molecule <smiles>CC1=CC(=NC=C1)NC(=S)NC(=O)C2=CC(=CN=C2)Br</smiles> <smiles>CC1=CC(=NC=C1)NC(=S)NC(=O)C2=CC(=CN=C2)Br</smiles> is 5-bromo-N-[[(4-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


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


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O</smiles> is a 17alpha-hydroxy-C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the "stress hormone" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses It has a role as an anti-inflammatory drug, an anti-allergic agent, an anti-asthmatic drug, a human metabolite, a mouse metabolite and a drug allergen. It is a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a 17alpha-hydroxy-C21-steroid and a glucocorticoid. It derives from a hydride of a pregnane.


The molecule <smiles>CCCCCCCC(O)CCCC</smiles> <smiles>CCCCCCCC(O)CCCC</smiles> is A secondary alcohol that is dodecane substituted by a hydroxy group at position 5.  It is also related to or classified as secondary alcohol  . It is also related to or classified as dodecanol .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-).


The molecule <smiles>[H]C(=O)C1=C(C)C(CC)=C(CC2=C(C)C3=C(N2)\C([C@@H](C(=O)OC)C3=O)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC([O-])=O)N1</smiles> <smiles>[H]C(=O)C1=C(C)C(CC)=C(CC2=C(C)C3=C(N2)\C([C@@H](C(=O)OC)C3=O)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC([O-])=O)N1</smiles> is A monocarboxylic acid anion that is the conjugate base of  primary fluorescent chlorophyll catabolite resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of primary fluorescent chlorophyll catabolite(2-) . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3R,5S)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin sodium.


The molecule <smiles>CCCCCCCC(O)CC</smiles> <smiles>CCCCCCCC(O)CC</smiles> is A secondary alcohol that is decane substituted by a hydroxy group at position 3. It has the role of Arabidopsis thaliana metabolite . It has the role of pheromone . It has the role of flavouring agent . It has the role of animal metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as decanol .


The molecule <smiles>C1=CC=C(C=C1)C2=C(C=CC(=C2Cl)Cl)Cl</smiles> is a trichlorobiphenyl that is 1,2,4-trichlorobenzene in which the hydrogen at position 3 has been replaced by a phenyl group. It is a trichlorobiphenyl and a trichlorobenzene.


The molecule <smiles>COc1cc(ccc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC</smiles> <smiles>COc1cc(ccc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC</smiles> is A trimethoxyflavone that is the 3,7,3'-trimethyl ether derivative of quercetagetin. It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is quercetagetin . It is also related to or classified as trihydroxyflavone , trimethoxyflavone .


The molecule <smiles>[O-]C(=O)c1ccccc1-c1ccccc1C([O-])=O</smiles> <smiles>[O-]C(=O)c1ccccc1-c1ccccc1C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of diphenic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(O[C@@H]4[C@H](O[C@@H](N5C6=C(C(=O)NC(=N6)N)N=C5)[C@@H]4O)COP(O[C@@H]7[C@H](O[C@@H](N8C9=C(C(N)=NC=N9)N=C8)[C@@H]7O)CO)([O-])=O)(=O)[O-]</smiles> <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(O[C@@H]4[C@H](O[C@@H](N5C6=C(C(=O)NC(=N6)N)N=C5)[C@@H]4O)COP(O[C@@H]7[C@H](O[C@@H](N8C9=C(C(N)=NC=N9)N=C8)[C@@H]7O)CO)([O-])=O)(=O)[O-]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as oligonucleotide  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C(N1CCNC(CC=2C=CC=CC2)C1)CCCCCS</smiles> <smiles>O=C(N1CCNC(CC=2C=CC=CC2)C1)CCCCCS</smiles> is A member of the class of piperazines that is piperazine substituted by sulfanylhexanoyl and benzyl groups at positions 1 and 3R, respectively. It has the role of hapten . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as thiol  . It is also related to or classified as benzenes , N-acylpiperazine .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphophytoceramide(1-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-26:0).


The molecule <smiles>CCCCCCCC(O)CCCCCCO</smiles> <smiles>CCCCCCCC(O)CCCCCCO</smiles> is A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 7. It is also related to or classified as tetradecanediol .


The molecule <smiles>[15O]</smiles> <smiles>[15O]</smiles> is the radioactive isotope of oxygen with relative atomic mass 15.003065. The longest-lived oxygen radionuclide with half-life of 122.2 s. It is also related to or classified as oxygen atom  .


The molecule <smiles>CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.O</smiles> is a hydrate that is the monohydrate of dasatinib. It is used for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a dasatinib (anhydrous).


The molecule <smiles>SCCCCCCNC(C)CC=1C=CC=CC1</smiles> <smiles>SCCCCCCNC(C)CC=1C=CC=CC1</smiles> is A thiol that is 6-aminohexane-1-thiol in which the amino group is substituted by a [(2S)-1-phenylpropan-2-yl]amino group. It has the role of hapten .  It is also related to or classified as thiol  . It is also related to or classified as benzenes , secondary amino compound .


The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=NC=C3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CCCC5</smiles> <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=NC=C3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is [(8R,9S,10R)-9-[4-(1-cyclopentenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C(=O)NN1)C(C2=CC(=C(C=C2)OS(=O)(=O)C3=CC=CC=C3)OC)C4=C(NNC4=O)C</smiles> <smiles>CC1=C(C(=O)NN1)C(C2=CC(=C(C=C2)OS(=O)(=O)C3=CC=CC=C3)OC)C4=C(NNC4=O)C</smiles> is benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester. It is also related to or classified as benzenesulfonate ester  .


The molecule <smiles>CN1C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-37507. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a lipid IIA. It is a conjugate acid of a lipid IIA(3-).


The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)=O</smiles> <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)=O</smiles> is A hydroxydocosahexaenoate that is the conjugate base of (17S)-HDHA, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as hydroxydocosahexaenoate .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C</smiles> is a retinyl palmitate obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 9-cis-retinol. It derives from a 9-cis-retinol.


The molecule <smiles>[15N]</smiles> <smiles>[15N]</smiles> is the stable isotope of nitrogen with relative atomic mass 15.000109. The least abundant (0.368 atom percent) isotope of naturally occurring nitrogen. It is also related to or classified as nitrogen atom  .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=C2C(=O)N(C(=S)S2)CC(=O)NC3=CN=CC=C3</smiles> <smiles>COC1=CC(=CC(=C1OC)OC)C=C2C(=O)N(C(=S)S2)CC(=O)NC3=CN=CC=C3</smiles> is 2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-3-thiazolidinyl]-N-(3-pyridinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H]C1(C2=CC=C(F)C=C2)CCNCC1COC3=CC=4OCOC4C=C3[N+](=O)[O-]</smiles> <smiles>[H]C1(C2=CC=C(F)C=C2)CCNCC1COC3=CC=4OCOC4C=C3[N+](=O)[O-]</smiles> is A C-nitro compound that is paroxetine substituted by a nitro group at position 6. Its functional parent is paroxetine .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as piperidines , aromatic ether , C-nitro compound , benzodioxoles .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of tetradecanoic (myristic) acid. It derives from a tetradecanoic acid. It is a conjugate acid of a tetradecanoyl-AMP(1-).


The molecule <smiles>C(C/C=C\C=C\[C@H](CCCCC)O)CCCCCCCC(=O)[O-]</smiles> <smiles>C(C/C=C\C=C\[C@H](CCCCC)O)CCCCCCCC(=O)[O-]</smiles> is A hydroxyeicosadienoate that is the conjugate base of 15(S)-HEDE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  .


The molecule <smiles>C([C@@H](C(=O)NCC(=O)O)N)SN=O</smiles> is a dipeptide resulting from the formal condensation of the carboxylic acid group of S-nitroso-L-cysteine with the amino group of glycine. It is a dipeptide, a nitroso compound and a nitrosothio compound.


The molecule <smiles>CC1=[NH+][C@@H]([C@@H](O)CN1)C([O-])=O</smiles> <smiles>CC1=[NH+][C@@H]([C@@H](O)CN1)C([O-])=O</smiles> is an iminium betaine resulting from a transfer of a proton from the carboxy group to the imino group of 5-hydroxyectoine.  It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as iminium betaine .


The molecule <smiles>CC\C=C/CCCCCCCCCC(O)=O</smiles> <smiles>CC\C=C/CCCCCCCCCC(O)=O</smiles> is the cis-isomer of tetradec-11-enoic acid. It is also related to or classified as 11-tetradecenoic acid  .


The molecule <smiles>[H]C(C)=CCCC([H])=CCCC([H])=CC(O)=O</smiles> <smiles>[H]C(C)=CCCC([H])=CCCC([H])=CC(O)=O</smiles> is dodeca-2,6,10-trienoic acid. It is also related to or classified as dodecatrienoic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)COC(=O)CC2=CN3C=CSC3=N2</smiles> <smiles>C1=CC=C(C=C1)COC(=O)CC2=CN3C=CSC3=N2</smiles> is 2-(6-imidazo[2,1-b]thiazolyl)acetic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC1=C(C=CO1)C(=O)NC2=CC=CC=C2</smiles> is an anilide having 2-methyl-2-furoyl as the N-acyl group. A seed-treatment fungicide used to control bunts and smuts in cereals. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an anilide, a member of furans and a furanilide fungicide.


The molecule <smiles>C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> <smiles>C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> is A hydroxyeicosapentaenoate that is the conjugate base of 12(S)-HEPE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as HEPE(1-) .


The molecule <smiles>C1[C@@H]([C@H](OC1OP(=O)([O-])[O-])CO)O</smiles> is dianion of 2-deoxy-D-ribofuranose 1-phosphate. It has a role as a human metabolite. It is a conjugate base of a 2-deoxy-D-ribofuranose 1-phosphate.


The molecule <smiles>C1=CSC(=C1)CCNC(=O)C2=CC(=C(C=C2)Cl)Cl</smiles> <smiles>C1=CSC(=C1)CCNC(=O)C2=CC(=C(C=C2)Cl)Cl</smiles> is 3,4-dichloro-N-(2-thiophen-2-ylethyl)benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O</smiles> is dianion of cyclic di-3',5'-guanylic acid. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is luteolin substituted by beta-D-glucopyranosyl moieties at positions 6 and 8 respectively. It is a C-glycosyl compound and a tetrahydroxyflavone. It derives from a luteolin.


The molecule <smiles>CC1(C2=C(C=CC(=C2)C(=O)O)[N+](=C1/C=C/C=C/C=C/C=C\\3/C(C4=C(N3CCCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCS(=O)(=O)[O-])C</smiles> is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine units at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a cyanine dye.


The molecule <smiles>CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)[C@H](CSC1=CC=CS1)C(=O)NO</smiles> <smiles>CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)[C@H](CSC1=CC=CS1)C(=O)NO</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of (2S,3R)-5-methyl-3-{[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-[(thiophen-2-ylsulfanyl)methyl]hexanoic acid with the amino group of hydroxylamine. It a broad-spectrum matrix metalloprotease inhibitor. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of matrix metalloproteinase inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as organic sulfide  . It is also related to or classified as hydroxamic acid , thiophenes , triamide , L-phenylalanine derivative .


The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)(O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is an inositol phosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5</smiles> is N-[(3S,9S,10S)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Oc1ccccc1Oc1cccc(O)c1O</smiles> <smiles>Oc1ccccc1Oc1cccc(O)c1O</smiles> is diphenyl ether in which the hydrogens at the 2, 3, and 2' positions are substituted by hydroxy groups. It has the role of mouse metabolite . It is a conjugate acid of 2,2',3-trihydroxydiphenyl ether(2-) . It is also related to or classified as catechols  .  It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>[14N]</smiles> <smiles>[14N]</smiles> is the stable isotope of nitrogen with relative atomic mass 14.003074. The most abundant (99.63 atom percent) isotope of naturally occurring nitrogen. It is also related to or classified as nitrogen atom  .


The molecule <smiles>[2H]C([2H])([2H])C(CCC[C@@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C)(C([2H])([2H])[2H])O</smiles> is a hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has a role as a vitamin D receptor agonist and an antineoplastic agent. It is a member of D3 vitamins, a hydroxycalciol, a deuterated compound, an organofluorine compound and a tetrol.


The molecule <smiles>Cl.NC(CC1C(=O)NC2=CC=CC=C12)C(O)=O</smiles> <smiles>Cl.NC(CC1C(=O)NC2=CC=CC=C12)C(O)=O</smiles> is A hydrochloride obtained by reaction of 2-amino-3-(2-oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid with one equivalent of hydrochloric acid. It is also related to or classified as hydrochloride .


The molecule <smiles>C(#CC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of acetylenedicarboxylic acid. It is a C4-dicarboxylate and a dicarboxylic acid dianion. It is a conjugate base of an acetylenedicarboxylate(1-).


The molecule <smiles>[H][C@@]12C[C@H](\C(=C\O)C(=O)OC)\C(CN1CCC1=C2NC2=CC=CC=C12)=C\C</smiles> <smiles>[H][C@@]12C[C@H](\C(=C\O)C(=O)OC)\C(CN1CCC1=C2NC2=CC=CC=C12)=C\C</smiles> is an indole alkaloid with formula C21H24N2O3. It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as enol  . It is also related to or classified as organic heterotetracyclic compound , indole alkaloid .


The molecule <smiles>[H]C(=O)c1[nH]c(Cc2[nH]c3\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C</smiles> <smiles>[H]C(=O)c1[nH]c(Cc2[nH]c3\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C</smiles> is dianion of red chlorophyll catabolite. It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>C#CCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-butynoic acid; major species at pH 7.3. It is a conjugate base of a 3-butynoic acid.


The molecule <smiles>C[C@](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)(C(=O)[O-])O</smiles> is pentaanion of (3S)-citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (3S)-citramalyl-CoA.


The molecule <smiles>S(=O)(=O)(O)N[C@@H](CS)C(=O)NCC(=O)O</smiles> <smiles>S(=O)(=O)(O)N[C@@H](CS)C(=O)NCC(=O)O</smiles> is Sulfocysteinyl-glycine.  It is also related to or classified as dipeptide  . It is also related to or classified as cysteine derivative .


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/CCCCCCC(=O)O)OO</smiles> is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with S-configuration at C-10. It is a conjugate acid of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate. It is an enantiomer of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid.


The molecule <smiles>C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C</smiles> <smiles>C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C</smiles> is A dihydrocarveol with a (1R,2S,4S)-configuration. It is also related to or classified as dihydrocarveol  .


The molecule <smiles>CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O</smiles> <smiles>CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O</smiles> is the anion resulting from the removal of a proton from a carboxylic acid group of cilastatin. It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>O=C1[C@@]2([C@](OCC1)(C=CC=3[C@@H]2[C@@H](O)C[C@@H](C3)C)C)C</smiles> <smiles>O=C1[C@@]2([C@](OCC1)(C=CC=3[C@@H]2[C@@H](O)C[C@@H](C3)C)C)C</smiles> is LL-N313ζ. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[6He]</smiles> <smiles>[6He]</smiles> is the radioactive isotope of helium with relative atomic mass 6.01889 and half-life of 806.7 ms. It is also related to or classified as helium atom  .


The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO</smiles> <smiles>CC(=O)N[C@@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO</smiles> is A glycosyl alditol derivative that is N-acetyl-D-galactosaminitol in which the hydroxy group at position 3 has been glycosylated by an alpha-D-galactopyranosyl group. Its functional parent is alpha-D-galactose . Its functional parent is N-acetyl-D-galactosaminitol . It is also related to or classified as acetamides , glycosyl alditol derivative .


The molecule <smiles>COC1=CC2=C(C=C1)NC=C2CC(=O)O</smiles> is a member of the class of indole-3-acetic acids in which the hydrogen at position 5 of indole-3-acetic acid has been replaced by a methoxy group. It has a role as a Brassica napus metabolite, a human urinary metabolite, an antibacterial agent, a marine xenobiotic metabolite, a carcinogenic agent and a rat metabolite. It is a member of indole-3-acetic acids and an aromatic ether.


The molecule <smiles>CC1(SC[C@H](N1)C(=O)O)C(=O)O</smiles> <smiles>CC1(SC[C@H](N1)C(=O)O)C(=O)O</smiles> is (4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid. It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as thiazolidines , dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 36:2. It derives from an octadecanoic acid and a linoleic acid.


The molecule <smiles>CC1=C(SC2=C1C(=NC=N2)SCC3=CC=C(O3)C(=O)OC)C</smiles> <smiles>CC1=C(SC2=C1C(=NC=N2)SCC3=CC=C(O3)C(=O)OC)C</smiles> is 5-[[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)thio]methyl]-2-furancarboxylic acid methyl ester. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@](C(=O)[O-])(O)CC(=O)[O-])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@](C(=O)[O-])(O)CC(=O)[O-])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is hexaanion of (3S)-citryl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CCNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC(=C4C=C(C=CC4=O)C)NN3</smiles> <smiles>CCNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC(=C4C=C(C=CC4=O)C)NN3</smiles> is N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H]C(=O)NC1CCCCC1</smiles> <smiles>[H]C(=O)NC1CCCCC1</smiles> is A member of the class of  formamides that is cyclohexane substituted by a formamido group. It has the role of mouse metabolite . Its functional parent is formamide . It is also related to or classified as formamides , alicyclic compound .


The molecule <smiles>CC1CCC(=O)CC1</smiles> <smiles>CC1CCC(=O)CC1</smiles> is A member of the class of cyclohexanones that is cyclohexanone substituted by a methyl group at position 4. It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4C)O)C(=O)C6=C(C5=O)C=C(C=C6O)O)O)O</smiles> is a member of the class of bianthracenes resulting from the oxidative dimerisation of emodin between position 4 of one molecule and position 5 of the other. It derives from an emodin.


The molecule <smiles>C(CCCCCCCCCCCCCO)CCCCCCCCCCCCC(=O)O</smiles> is a omega-hydroxy fatty acid that is heptacosanoic acid substituted by a hydroxy group at position 27. It derives from a heptacosanoic acid.


The molecule <smiles>CC(=O)N[C@H]1C(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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[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](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[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](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the Man residue is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , oligosaccharide derivative .


The molecule <smiles>CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)C)OC(C[C@@H](CC(=O)O)C(=O)O)=O)OC(=O)C[C@@H](CC(O)=O)C(=O)O)C</smiles> <smiles>CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)C)OC(C[C@@H](CC(=O)O)C(=O)O)=O)OC(=O)C[C@@H](CC(O)=O)C(=O)O)C</smiles> is A diester that results from the condensation of the 1-carboxy groups of two molecules of propane-1,2,3-tricarboxylic acid with hydroxy groups at positions 14 and 15 of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. It has the role of metabolite . It has the role of carcinogenic agent . Its functional parent is (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol . It is a conjugate acid of fumonisin B1(3-) .  It is also related to or classified as fumonisin  .  It is also related to or classified as diester  . It is also related to or classified as triol , primary amino compound .


The molecule <smiles>C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C(=C2O)C=O)O)O</smiles> is a member of the class of dihydrochalcones that is dihydrochalcone with hydroxy substituents at positions 2' ,4' , and 6' and a formyl substituent at position 3'. It has a role as a metabolite. It is a member of dihydrochalcones, a polyphenol and a member of benzaldehydes. It derives from a dihydrochalcone.


The molecule <smiles>CC1CCCCC1=O</smiles> <smiles>CC1CCCCC1=O</smiles> is A member of the class of cyclohexanones that is cyclohexanone substituted by a methyl group at position 2. It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O</smiles> is an amidobenzoic acid that is benzoic acid substituted by an acetoamido group at position 5 and a nitro group at position 2 respectively. It is an amidobenzoic acid and a C-nitro compound.


The molecule <smiles>CC1=N[C@@H]([C@@H](O)CN1)C([O-])=O</smiles> <smiles>CC1=N[C@@H]([C@@H](O)CN1)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxyectoine. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(C=1C(O)=C2C(CC(C)OC2=O)=CC1)([O-])=O</smiles> <smiles>C(C=1C(O)=C2C(CC(C)OC2=O)=CC1)([O-])=O</smiles> is major species at pH 7.3.  It is also related to or classified as aromatic carboxylate  . It is also related to or classified as 2-benzopyran .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from an oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.


The molecule <smiles>COC1=CC=CC=C1CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>COC1=CC=CC=C1CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(1R,5S)-6-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C(=O)O)CO</smiles> is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Akebia quinata and Stauntonia hexaphylla. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSS(O)(=O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSS(O)(=O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> is S-sulfoglutathione. Its functional parent is glutathione .   It is also related to or classified as oligopeptide  . It is also related to or classified as L-glutamine derivative , glycine derivative , organic thiosulfate , L-cysteine derivative .


The molecule <smiles>C1=CC=C(C=C1)C(CC(=O)O)N</smiles> is a beta-amino acid that is beta-alanine substituted at position 3 by a phenyl group. It is a tautomer of a 3-ammonio-3-phenylpropanoate.


The molecule <smiles>COC1=C(C=C(C=C1)Cl)NC(=O)CN(C2CCCCC2)C(=O)C3=CC=CO3</smiles> <smiles>COC1=C(C=C(C=C1)Cl)NC(=O)CN(C2CCCCC2)C(=O)C3=CC=CO3</smiles> is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-cyclohexyl-2-furancarboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(O[C@@H]4[C@H](O[C@@H](N5C6=C(C(N)=NC=N6)N=C5)[C@@H]4O)COP(O[C@@H]7[C@H](O[C@@H](N8C9=C(C(N)=NC=N9)N=C8)[C@@H]7O)CO)([O-])=O)(=O)[O-]</smiles> <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(O[C@@H]4[C@H](O[C@@H](N5C6=C(C(N)=NC=N6)N=C5)[C@@H]4O)COP(O[C@@H]7[C@H](O[C@@H](N8C9=C(C(N)=NC=N9)N=C8)[C@@H]7O)CO)([O-])=O)(=O)[O-]</smiles> is major species at pH 7.3.  It is also related to or classified as oligonucleotide  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC(=O)c1ccccc1-c1ccccc1C(O)=O</smiles> <smiles>OC(=O)c1ccccc1-c1ccccc1C(O)=O</smiles> is diphenic acid. It is a conjugate acid of diphenate(1-) . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)NC2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)NC(=O)C</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)NC2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)NC(=O)C</smiles> is N-[4-[[2-(4-acetamidoanilino)-5-nitro-4-pyrimidinyl]amino]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>[O-]C(=O)C1CC(=O)C[NH2+]1</smiles> <smiles>[O-]C(=O)C1CC(=O)C[NH2+]1</smiles> is an amino acid zwitterion obtained from 4-oxoproline by transfer of a proton from the alpha-carboxy group to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCC[C@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@H](CCC)CCCCCCCC2=CC(=CC(=C2)O)O)OC(=O)C</smiles> is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-(acetoxy)undecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols and a benzoate ester.


The molecule <smiles>CC/C=C/CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N</smiles> is a polypeptide that is a synthetic analogue of human GRF (Growth Releasing Factor) comprised of the 44 amino-acid sequence of human GRF with a hex-3-enoyl moiety attached to the tyrosine residue at the N-terminal part of the molecule. It is used to stimulate human GRF receptors. It is a polypeptide and a peptide hormone.


The molecule <smiles>OC1=C(C(=CN=C1C)CO)C2SCC(N2)C(=O)O</smiles> <smiles>OC1=C(C(=CN=C1C)CO)C2SCC(N2)C(=O)O</smiles> is 2-[3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-4-thiazolidinecarboxylic acid. It is also related to or classified as hydroxypyridine , methylpyridines , thiazolidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as nonadecanoyl. It is a lysophosphatidylcholine 19:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a nonadecanoic acid.


The molecule <smiles>[H][C@]1(C[C@@H](O)C=N1)C(O)=O</smiles> <smiles>[H][C@]1(C[C@@H](O)C=N1)C(O)=O</smiles> is (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid. It has the role of human metabolite . Its functional parent is (S)-1-pyrroline-5-carboxylic acid . It is a conjugate acid of (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate . It is also related to or classified as 1-pyrroline-3-hydroxy-5-carboxylic acid  .


The molecule <smiles>C1(C2=CC=CC=C2O)=CC=CC=C1O</smiles> <smiles>C1(C2=CC=CC=C2O)=CC=CC=C1O</smiles> is A member of the class of hydroxybiphenyls carrying hydroxy groups at positions 2 and 2'. It is also related to or classified as hydroxybiphenyls  .


The molecule <smiles>[8He]</smiles> <smiles>[8He]</smiles> is the radioactive isotope of helium with relative atomic mass 8.03392 and half-life of 119.0 ms. It is also related to or classified as helium atom  .


The molecule <smiles>CC1=C(C=CC(=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C)O</smiles> is a member of the class of phenols that is torasemide which carries a hydroxy group at position 4' of the phenyl ring. It is a metabolite of torasemide. It has a role as a drug metabolite and a human xenobiotic metabolite. It is a secondary amino compound, an aminopyridine, a N-sulfonylurea and a member of phenols. It derives from a torasemide.


The molecule <smiles>CCC(=O)NC[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> <smiles>CCC(=O)NC[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at the 14(S)-position. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 14(S)-HPDHE(1-).


The molecule <smiles>NC(CC1C(=O)NC2=CC=CC=C12)C(O)=O</smiles> <smiles>NC(CC1C(=O)NC2=CC=CC=C12)C(O)=O</smiles> is 2-amino-3-(2-oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid. It is also related to or classified as alanine derivative , indolones , oxo monocarboxylic acid .


The molecule <smiles>CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C</smiles> is a vinca alkaloid that is vindoline in which the acetate ester group at position 17 has been hydrolysed to give the corresponding secondary alcohol. It is a vinca alkaloid, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol and a secondary alcohol. It derives from a vindoline. It is a conjugate base of a 17-O-deacetylvindolinium.


The molecule <smiles>CC(=C)C1CCC(=CC1)C([O-])=O</smiles> <smiles>CC(=C)C1CCC(=CC1)C([O-])=O</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of perillic acid; principal microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2C=C(C3=NC4=CC=CC=C4C=C3)C(=O)C(=O)O</smiles> <smiles>C1=CC=C2C(=C1)C=CC=C2C=C(C3=NC4=CC=CC=C4C=C3)C(=O)C(=O)O</smiles> is 4-(1-naphthalenyl)-2-oxo-3-(2-quinolinyl)-3-butenoic acid. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid which has been dehydrogenated to introduce a double bond with E configuration between positions 2 and 3 and in which the pro-R hydrogen at position 17 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.


The molecule <smiles>OC1=C(O)C2=C(O)C=CC(O)=C2N=C1</smiles> <smiles>OC1=C(O)C2=C(O)C=CC(O)=C2N=C1</smiles> is A hydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3, 4, 5, and 8. It is also related to or classified as tetrol , hydroxyquinoline .


The molecule <smiles>C(C(=O)O)NCP(=O)(O)O</smiles> is a phosphonic acid resulting from the formal oxidative coupling of the methyl group of methylphosphonic acid with the amino group of glycine. It is one of the most commonly used herbicdes worldwide, and the only one to target the enzyme 5-enolpyruvyl-3-shikimate phosphate synthase (EPSPS). It has a role as an agrochemical, an EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor and a herbicide. It is a phosphonic acid and a glycine derivative. It is a conjugate acid of a glyphosate(2-) and a glyphosate(1-).


The molecule <smiles>CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC(C3)C(=C)C)OC</smiles> is an extended flavonoid that is 6,7-dihydro-8H-chromeno[3,2-d][1]benzoxepin-8-one substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 11, a (1E)-3-methylbut-1-en-1-yl group at position 10 and a prop-1-en-2-yl at position 6. It is isolated from the woods of Artocarpus elasticus and shows moderate cytotoxicity against murine leukemia P-388 cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an extended flavonoid and an aromatic ether.


The molecule <smiles>CC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a 17(18)-EpETE in which the epoxy group has (17S,18R)-configuration. It is a conjugate acid of a 17(S),18(R)-EETeTr(1-). It is an enantiomer of a 17(R),18(S)-EETeTr.


The molecule <smiles>C(CC/C=C\C/C=C/CCC(CCCCC)=O)C(=O)[O-]</smiles> <smiles>C(CC/C=C\C/C=C/CCC(CCCCC)=O)C(=O)[O-]</smiles> is an oxo fatty acid anion that is the conjugate base of 12-oxo-(5Z,8E)-heptadecadienoic acid; major species at pH 7.3. It is also related to or classified as oxo fatty acid anion .


The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(OC)C1</smiles> <smiles>O=C(O)C(N)CC=1C=CC=C(OC)C1</smiles> is the L-enantiomer of 3-methoxyphenylalanine. It is also related to or classified as 3-methoxyphenylalanine  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)/C(=C/C)/C)C2=CO1)C)Cl</smiles> is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbut-2-enoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is an azaphilone, an enone, an organic heterotricyclic compound, a gamma-lactone and an organochlorine compound.


The molecule <smiles>CSCCCCCCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-hexahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a hexahomomethionine zwitterion.


The molecule <smiles>[H]C(=O)[C@H](N)C([O-])=O</smiles> <smiles>[H]C(=O)[C@H](N)C([O-])=O</smiles> is an L-amino acid anion, being the conjugate base of L-3-oxoalanine. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3S,9R,10S)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-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)[C@@H]1NC(=O)C(=C)NC1=O</smiles> <smiles>CC(C)[C@@H]1NC(=O)C(=C)NC1=O</smiles> is A 2,5-diketopiperazine where the substituents are methylidene and (S)-isopropyl at positions  3 and 6 respectively. It has the role of metabolite . It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>CCN(CC)C(=S)[S-]</smiles> is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of diethyldithiocarbamic acid. It is a conjugate base of a diethyldithiocarbamic acid.


The molecule <smiles>C(CC/C=C\C/C=C/C=C/C(CCCCC)=O)C(=O)[O-]</smiles> <smiles>C(CC/C=C\C/C=C/C=C/C(CCCCC)=O)C(=O)[O-]</smiles> is an oxo fatty acid anion that is the conjugate base of 12-oxo-(5Z,8E,10E)-heptadecatrienoic acid; major species at pH 7.3. It is also related to or classified as oxo fatty acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC(OC)=C3OCOC3=C2)CC4=CC(OC)=C(O)C(=C4)OC)/C=C/C5=CC=CC=C5</smiles> <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC(OC)=C3OCOC3=C2)CC4=CC(OC)=C(O)C(=C4)OC)/C=C/C5=CC=CC=C5</smiles> is Hancockiamide E. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>[13N]</smiles> <smiles>[13N]</smiles> is the radioactive isotope of nitrogen with relative atomic mass 13.0057386. The longest-lived nitrogen radionuclide with half-life of 9.965 min. It is also related to or classified as nitrogen atom  .


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


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl and beta-galactose units connected via sequential (1->2)-, (1->3)- and (1->3)-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A 26-amino acid peptide with formula C129H230N36O29S.  It is a cell permeable inhibitor of NF-kappaB translocation. It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of cardioprotective agent . It is also related to or classified as polypeptide  .


The molecule <smiles>C/C(=C\\CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCCC(C)(C)O)/C)/C)/CCCC(C)(C)O</smiles> is a carotenol obtained by formal hydration across the two double bonds at positions 1 and 1' of neurosporene. It is a carotenol, a tertiary alcohol and a diol. It derives from a neurosporene.


The molecule <smiles>C1COCCC1C(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)CC4=CN=CC=C4)C5=CC=CC=C5)CO</smiles> <smiles>C1COCCC1C(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)CC4=CN=CC=C4)C5=CC=CC=C5)CO</smiles> is 1-[(2S,3R)-2-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(C1=C(O)C(OC)=CC(=C1)C[C@@H]2NC[C@H](CC3=CC=CC=C3)NC2)C</smiles> <smiles>O(C1=C(O)C(OC)=CC(=C1)C[C@@H]2NC[C@H](CC3=CC=CC=C3)NC2)C</smiles> is Hancockiamide D. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O=C([O-])CC(C(=O)[O-])CC(=O)OC(CC(C)CC(O)CCCCC(O)CC(O)C(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C)C(OC(=O)CC(C(=O)[O-])CC(=O)[O-])C(C)CCCC</smiles> <smiles>O=C([O-])CC(C(=O)[O-])CC(=O)OC(CC(C)CC(O)CCCCC(O)CC(O)C(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C)C(OC(=O)CC(C(=O)[O-])CC(=O)[O-])C(C)CCCC</smiles> is major species at pH 7.3. Its functional parent is fumonisin B1 . It is also related to or classified as tetracarboxylic acid anion .


The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-N-acetyl-D-mannosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosamine(2-).


The molecule <smiles>[H]C(=O)N(C[C@@H]1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>[H]C(=O)N(C[C@@H]1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A 10-formyltetrahydrofolic acid that has S-configuration at position 6. It is a conjugate acid of (6S)-10-formyltetrahydrofolate(2-) . It is also related to or classified as 10-formyltetrahydrofolic acid  .


The molecule <smiles>CCCC(C)CCC</smiles> is a branched C8 alkane, comprising heptane with a methyl group attached at C-4. It has been found in Amaranth seeds. It has a role as a plant metabolite.


The molecule <smiles>CC1=CC(=NC(=N1)SCNC(=O)C2=CC=C(C=C2)Cl)C</smiles> <smiles>CC1=CC(=NC(=N1)SCNC(=O)C2=CC=C(C=C2)Cl)C</smiles> is 4-chloro-N-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of cis-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-)  .


The molecule <smiles>CCOC(=O)C1=C(N=C(S1)N2C(=O)C(C(=N2)C)N=NC3=CC=CC(=C3)C)C</smiles> <smiles>CCOC(=O)C1=C(N=C(S1)N2C(=O)C(C(=N2)C)N=NC3=CC=CC(=C3)C)C</smiles> is 4-methyl-2-[3-methyl-4-(3-methylphenyl)azo-5-oxo-4H-pyrazol-1-yl]-5-thiazolecarboxylic acid ethyl ester. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[O-]C(=O)CCc1ccccc1</smiles> <smiles>[O-]C(=O)CCc1ccccc1</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1CC2=CC(=C(C=C2C(=O)[C@@H]1C)O)OC</smiles> is a lignan that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, a methoxy group at position 6 and methyl groups at positions 2 and 3 (the 2R,3S-stereoisomer). It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a member of tetralins, a lignan and a member of guaiacols.


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C</smiles> is a 3beta-sterol that is 24-methylidenelophenol in which the methyl group at position 4 has been oxidised to the corresponding hydroxymethyl group. It is a 3beta-hydroxy steroid, a 3beta-sterol and a Delta(7)-sterol. It derives from a 24-methylidenelophenol. It derives from a hydride of a stigmastane.


The molecule <smiles>[H]C(=O)N(C[C@H]1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>[H]C(=O)N(C[C@H]1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A 10-formyltetrahydrofolic acid that has R-configuration at position 6. It is a conjugate acid of (6R)-10-formyltetrahydrofolate(2-) . It is also related to or classified as 10-formyltetrahydrofolic acid  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O</smiles> is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It derives from an alpha-D-Glcp-(1->3)-alpha-D-Galp and a beta-L-Fucp-(1->4)-alpha-D-Galp.


The molecule <smiles>NC(CCCC(O)=O)C(O)=O</smiles> <smiles>NC(CCCC(O)=O)C(O)=O</smiles> is an alpha-amino acid that is adipic acid bearing a single amino substituent at position 2. An intermediate in the formation of lysine. It has the role of mammalian metabolite . It has the role of Caenorhabditis elegans metabolite . It is a conjugate acid of 2-aminoadipate(2-) . It is also related to or classified as dicarboxylic fatty acid , amino dicarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC(=CC=C4)F)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC(=CC=C4)F)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2R,3R)-1-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN1C=C(N=C1)CC[NH3+]</smiles> is conjugate acid of N(tele)-methylhistamine. It has a role as a human metabolite. It is a conjugate acid of a N(tele)-methylhistamine.


The molecule <smiles>CCC(CC(O)=O)C(O)=O</smiles> <smiles>CCC(CC(O)=O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is succinic acid substituted by an ethyl group at position 2. Its functional parent is succinic acid . It is a conjugate acid of 2-ethylsuccinate . It is also related to or classified as alpha,omega-dicarboxylic acid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is an N-(long-chain-fatty-acyl)-L-glutamic acid in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a marine metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>CCSC1=NC(=CC2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-])C(=O)S1</smiles> <smiles>CCSC1=NC(=CC2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-])C(=O)S1</smiles> is 2-(ethylthio)-4-[[5-(2-nitrophenyl)-2-furanyl]methylidene]-5-thiazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2CC3CCCC3)CO)C4=CC=CC=C4</smiles> <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2CC3CCCC3)CO)C4=CC=CC=C4</smiles> is [(2S,3R)-1-(cyclopentylmethyl)-6-ethylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C</smiles> is trianion of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate.


The molecule <smiles>CC1CC2=CC=C(C)C(O)=C2C(=O)O1</smiles> <smiles>CC1CC2=CC=C(C)C(O)=C2C(=O)O1</smiles> is an isochromane that is mellein bearing an additional methyl substituent at position 7. It has the role of insect attractant . It has the role of pheromone . It has the role of animal metabolite . It has the role of Aspergillus metabolite . Its functional parent is mellein . It is also related to or classified as isochromanes .


The molecule <smiles>CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of 14,15-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an EET(1-). It is a conjugate base of a 14,15-EET.


The molecule <smiles>C(C(O)=O)CCCCCCCCCC/C=C\CCC</smiles> <smiles>C(C(O)=O)CCCCCCCCCC/C=C\CCC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC=C(C=C1)C#CC2=CC=CC=C2</smiles> is an arylacetylene that is acetylene in which the hydrogens are replaced by phenyl groups. It has a role as a fluorochrome. It is an alkyne and an arylacetylene.


The molecule <smiles>CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=NC=CN=C3)C4=CC=CC=C4)CO</smiles> <smiles>CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=NC=CN=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-2-(hydroxymethyl)-6-[oxo(2-pyrazinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14C([C@@]5(O)C[C@H]6C[C@H](OC(=O)[C@@H](N)C(C)C)C[C@@H](N6C[C@@]5(C4)NC)C)(C)C</smiles> <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14C([C@@]5(O)C[C@H]6C[C@H](OC(=O)[C@@H](N)C(C)C)C[C@@H](N6C[C@@]5(C4)NC)C)(C)C</smiles> is Citrinadin D. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCSC1=NC2=C(C3=C(S2)C4=CC=CC=C4CC3)C(=O)N1CC=C</smiles> <smiles>CCCSC1=NC2=C(C3=C(S2)C4=CC=CC=C4CC3)C(=O)N1CC=C</smiles> is LSM-33589. It is also related to or classified as organic heterotricyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O</smiles> is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) diphosphate(1). It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a thiamine(1+) diphosphate(1-) and a thiamine(1+) diphosphate(3-).


The molecule <smiles>C(C(O)=O)CCCCC/C=C\CCCCCC</smiles> <smiles>C(C(O)=O)CCCCC/C=C\CCCCCC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)O)OC(=O)C)O)O</smiles> is an L-threonine derivative in which L-threonine is linked via its nitrogen to C-6 of the non-reducing-end galactose residue of 3-O-acetyl-alpha-D-galacto-hexodialdo-1,5-pyranosyl-(1->3)-N-acetyl-acetamido-2-deoxy-beta-D-galactosamine; an important threonine-containing epitope of the Proteus penneri O-specific polysaccharide. It has a role as an epitope. It is an amino disaccharide and a L-threonine derivative.


The molecule <smiles>O=C1C(=C([O-])C(O)C2OC12)C</smiles> <smiles>O=C1C(=C([O-])C(O)C2OC12)C</smiles> is major species at pH 7.3.  It is also related to or classified as epoxide  . It is also related to or classified as arene epoxide .


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CC5CC5</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CC5CC5</smiles> is (8R,9R,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>C(C(O)=O)CCCCCCCC/C=C\CCC</smiles> <smiles>C(C(O)=O)CCCCCCCC/C=C\CCC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity .


The molecule <smiles>CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a member of the class of piperidines that is the benzhydryl ether derivative of 1-methyl-4-hydroxypiperidine. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold. It has a role as a H1-receptor antagonist and a cholinergic antagonist. It is a member of piperidines and a tertiary amine.