The molecule <smiles>OC(=O)[C@@H]1CCC(=O)N1</smiles> <smiles>OC(=O)[C@@H]1CCC(=O)N1</smiles> is an optically active form of 5-oxoproline having L-configuration. It has the role of algal metabolite . It is a conjugate acid of 5-oxo-L-prolinate . It is also related to or classified as 5-oxoproline  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-proline derivative .


The molecule <smiles>CC(=CC[C@@H](CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H](CC=C(C)C)C(C)(C)O)/C)/C)/C)C(C)(C)O)C</smiles> is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a diol.


The molecule <smiles>OC=1C(=C(CCCCCC/C=C\CCCCC)C=CC1)C(O)=O</smiles> <smiles>OC=1C(=C(CCCCCC/C=C\CCCCC)C=CC1)C(O)=O</smiles> is 2-Hydroxy-6-(8-tridecenyl)benzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>CN(C)c1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3nc(=O)[nH]c(=O)c3nc2cc1C</smiles> <smiles>CN(C)c1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3nc(=O)[nH]c(=O)c3nc2cc1C</smiles> is A benzopteridine that is riboflavin in which the methyl group at position 8 is substituted by a dimethylamino group. It has the role of antimicrobial agent . It has the role of bacterial metabolite . Its functional parent is riboflavin . It is a conjugate acid of roseoflavin(1-) . It is also related to or classified as benzopteridine .


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)O</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(Z-caffeoyl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, an aromatic ether, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a malvidin and a cis-caffeic acid.


The molecule <smiles>C(C(=O)[C@@H]([C@H]([C@@H](C(=O)O)O)O)O)O</smiles> is a ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidised to the corresponding ketone. It has a role as a marine metabolite and a bacterial metabolite. It is a ketogluconic acid and a hexonic acid. It derives from a L-gluconic acid. It is a conjugate acid of a 5-dehydro-L-gluconate. It is an enantiomer of a 5-dehydro-D-gluconic acid.


The molecule <smiles>C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)[O-])O)O)NC(=O)C)NC(=O)C)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of N,N-diacetyllegionaminic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N,N-diacetyllegionaminic acid.


The molecule <smiles>CN1CC2=C(C3=C1C4=CC5=C(C=C4C=C3)OCO5)C(=CC6=C2OCO6)O</smiles> is a benzophenanthridine alkaloid comprising dihydrosanguinarine carrying a hydroxy substituent at the 10-position. It derives from a hydride of a sanguinarine.


The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N(C)C)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N(C)C)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is an organic anion that is the conjugate base of roseoflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>S(OC=1C=C2CCC(OC2=C(C1C)C)(CCC(O)=O)C)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2CCC(OC2=C(C1C)C)(CCC(O)=O)C)(O)(=O)=O</smiles> is gamma-CEHC sulfate. Its functional parent is gamma-CEHC . It is also related to or classified as aryl sulfate .


The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate.


The molecule <smiles>C1=CC=C(C=C1)CC#N</smiles> is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group. It has a role as a pheromone and an animal metabolite. It is a nitrile and a member of benzenes. It derives from an acetonitrile.


The molecule <smiles>CC1=CC=CC2=CC=CC=C12</smiles> is a methylnaphthalene carrying a methyl substituent at position 1. It has a role as a carcinogenic agent and a plant metabolite.


The molecule <smiles>O(C12C(O)(CC(O)(C(O)C1=O)C)C=CC3=C2C(=O)C4=C(C3=O)C(O)=CC=C4)C5OC(C(O)CC5)C</smiles> <smiles>O(C12C(O)(CC(O)(C(O)C1=O)C)C=CC3=C2C(=O)C4=C(C3=O)C(O)=CC=C4)C5OC(C(O)CC5)C</smiles> is 2,3,4a,8-Tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A dipeptide composed of L-phenylalanine and L-arginine joined by a peptide linkage. It has the role of metabolite . Its functional parent is L-arginine . Its functional parent is L-phenylalanine . It is also related to or classified as dipeptide  .


The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)NC)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)NC)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is A benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by a methylamino group. Its functional parent is riboflavin . It is a conjugate acid of 8-demethyl-8-(methylamino)riboflavin(1-) . It is also related to or classified as tetrol , aromatic amine , benzopteridine , secondary amino compound .


The molecule <smiles>C1=CC(=C(C(=C1)O)CC(=O)O)O</smiles> is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 2- and 6-positions. It derives from an acetic acid. It is a conjugate acid of a (2,6-dihydroxyphenyl)acetate.


The molecule <smiles>CCCCCCCCCC[N+](C)(C)C.[Br-]</smiles> is a quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a decyltrimethylammonium ion.


The molecule <smiles>CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCC[NH+]2CC[NH+](C)CC2)C(Cl)=C1O</smiles> <smiles>CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCC[NH+]2CC[NH+](C)CC2)C(Cl)=C1O</smiles> is an organic cation obtained by protonation of the two tertiary amino groups of JTE-607 free base. It is a conjugate acid of JTE-607 free base . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F</smiles> is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethylamine. A fungicide used for foiliar application and as a seed treatment in order to control botrystis, powdery mildew and other diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an organochlorine compound, a member of pyridines, a member of (trifluoromethyl)benzenes and a benzamide fungicide.


The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)NC)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)NC)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>[O-][N+](=O)c1cccc2ccccc12</smiles> <smiles>[O-][N+](=O)c1cccc2ccccc12</smiles> is A mononitronaphthalene substituted by a nitro group at position 1. It has the role of mouse metabolite . It has the role of environmental contaminant . It is also related to or classified as mononitronaphthalene .


The molecule <smiles>C1COCCN1P(=O)(N2CCOCC2)OCCCCCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.


The molecule <smiles>O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is the dianion of 1D-myo-inositol 3-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as myo-inositol phosphate(2-) , inositol phosphate oxoanion .


The molecule <smiles>C1CCC(CC1)(C(=O)O)N</smiles> is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. It derives from a cyclohexanecarboxylic acid.


The molecule <smiles>C(COCC(COCCO)(COCCO)COCCO)O</smiles> is a hydroxypolyether in which a hydroxy-poly(ethylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. It has a role as a crystallisation adjutant.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an optically active form of 1,2-distearoylphosphatidylethanolamine having (S)-configuration. It is a conjugate base of a (S)-1,2-distearoylphosphatidylethanolaminium. It is an enantiomer of a (R)-1,2-distearoylphosphatidylethanolamine.


The molecule <smiles>CCCCN=C=O</smiles> <smiles>CCCCN=C=O</smiles> is an isocyanate having a butyl group attached to the nitrogen. It has the role of allergen . It is also related to or classified as isocyanates .


The molecule <smiles>CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC(=CC=C4)OC)C=C1</smiles> is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-(3-methoxyanilino)pyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a CLK4 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a pyrazolopyridazine, an aromatic ether, a substituted aniline, a secondary amino compound and a member of pyrimidines.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC3=C(C=C(C=C3O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)[O-])O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of montbretin A. The major species at pH 7.3. It is a conjugate base of a montbretin A.


The molecule <smiles>CNC(=NC)NCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained from N(omega),N'(omega)-dimethyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine.


The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is A benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by an amino group. Its functional parent is riboflavin . It is a conjugate acid of 8-amino-8-demethylriboflavin(1-) . It is also related to or classified as tetrol , aromatic amine , benzopteridine , primary amino compound .


The molecule <smiles>CC(=O)CCCC(O)=O</smiles> <smiles>CC(=O)CCCC(O)=O</smiles> is A medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has the role of bacterial xenobiotic metabolite . Its functional parent is hexanoic acid . It is a conjugate acid of 5-oxohexanoate .   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as 5-oxo monocarboxylic acid , straight-chain fatty acid , oxo fatty acid .


The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is the furanose form of D-ribose 5-phosphate. Its functional parent is D-ribofuranose . It is a conjugate acid of D-ribofuranose 5-phosphate(2-) . It is also related to or classified as D-ribose 5-phosphate .


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C)CCSC)CC2=CC=C(C=C2)O)CCCN=C(N)N)C(C)C)CC3=CC=CC=C3)C(C)C)C(C)C)C(C)C)[C@@H](C)O</smiles> is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as an antifungal agent and a bacterial metabolite.


The molecule <smiles>C[C@@H](C1=CC=CC=C1)N</smiles> is the (S)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1S)-1-phenylethanaminium. It is an enantiomer of a (1R)-1-phenylethanamine.


The molecule <smiles>C1C(C2=C(C(=O)C(=O)C(=C2)CC(C(=O)O)N)NC1C(=O)O)C(=O)O</smiles> is a tricarboxylic acid, an organic heterobicyclic compound and a member of orthoquinones. It is a conjugate acid of a 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate.


The molecule <smiles>IC(I)=CC(OCC)=O</smiles> <smiles>IC(I)=CC(OCC)=O</smiles> is Ethyl 3,3-diiodoacrylate. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is an organic anion that is the conjugate base of 8-amino-8-demethylriboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 13-hydroxyoctadecanoic acid. It is a conjugate acid of a 13-[(9Z)-hexadecenoyloxy]octadecanoate.


The molecule <smiles>CN(C)C1=CC=C(C=C1)CC(\N=C/2\C=C(C3CCC3)NN2)=O</smiles> <smiles>CN(C)C1=CC=C(C=C1)CC(\N=C/2\C=C(C3CCC3)NN2)=O</smiles> is CP681301. It has the role of antineoplastic agent . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@H]([C@H]([C@H]([C@@H](CO)O)O)O)C(=O)O</smiles> is a carbohydrate acid derivative comprising D-galactonic acid having the 2-hydroxy group replaced by acetamido. It is a carbohydrate acid derivative and a monocarboxylic acid. It derives from a D-galactonic acid. It is a conjugate acid of a N-acetyl-D-galactosaminate.


The molecule <smiles>O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC(O)C(O)C=CC3=O)C)CC(C)C</smiles> <smiles>O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC(O)C(O)C=CC3=O)C)CC(C)C</smiles> is (3E,9E)-5,6-Dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C=1(NC=C(C1C)C=C)/C=C/2\N=C(\C=C/3\C(=C(\C(=C\C4=NC(C=C)C(=C4C=C)C)\N3)C)CCC(O)=O)C(=C2C)CCC(O)=O</smiles> <smiles>C=1(NC=C(C1C)C=C)/C=C/2\N=C(\C=C/3\C(=C(\C(=C\C4=NC(C=C)C(=C4C=C)C)\N3)C)CCC(O)=O)C(=C2C)CCC(O)=O</smiles> is A linear tetrapyrrole obtained by degradation of heme by an enzyme isolated from Escherichia coli O157:H7. It is also related to or classified as linear tetrapyrrole , dicarboxylic acid .


The molecule <smiles>[H]C(=O)CCCC([O-])=O</smiles> <smiles>[H]C(=O)CCCC([O-])=O</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of 5-oxopentanoic acid, arising from deprotonation of the carboxy group. Its functional parent is valerate . It is also related to or classified as oxopentanoates  .   It is also related to or classified as omega-oxo fatty acid anion  . It is also related to or classified as 5-oxo monocarboxylic acid anion , aldehydic acid anion .


The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)/C(=C\\C=C\\C3=CC=C(C=C3)N(C)C)/C(=O)NC2=O</smiles> is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a p-tolyl group while the carbon at position 5 is substituted by a (2E)-3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as an osteogenesis regulator. It is a member of barbiturates and a substituted aniline.


The molecule <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)C(O)=O</smiles> <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)C(O)=O</smiles> is Soyasapogenol E base + O-Hex-HexA. It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)[O-].[K+]</smiles> is a potassium salt having clavulanate as the counterion. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes and has only weak anitbiotic activity when administered alone. However it can be used in combination with amoxicillin trihydrate (under the trade name Augmentin) for treatment of a variety of bacterial infections, where it prevents antibiotic inactivation by microbial lactamases. It has a role as an antibacterial drug, an EC 3.5.2.6 (beta-lactamase) inhibitor and an antimicrobial agent. It contains a clavulanate.


The molecule <smiles>OC12NC(=O)NC1=NC(=O)NC2=O</smiles> <smiles>OC12NC(=O)NC1=NC(=O)NC2=O</smiles> is an oxopurine that is 5,7-dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is 5,7-dihydro-1H-purine-2,6,8(9H)-trione . It is a conjugate acid of 5-hydroxyisouric acid anion . It is also related to or classified as oxopurine .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin N. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aclacinomycin N(1+). It is a tautomer of an aclacinomycin N.


The molecule <smiles>CCCCCCCCCCCCOS(O)(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> <smiles>CCCCCCCCCCCCOS(O)(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is erythromycin estolate. It has the role of enzyme inhibitor . It is also related to or classified as aminoglycoside sulfate salt , erythromycin derivative .


The molecule <smiles>C=1(NC=C(C1C)C=C)/C=C/2\[NH+]=C(\C=C/3\C(=C(\C(=C\C4=[NH+]C(C=C)C(=C4C=C)C)\N3)C)CCC([O-])=O)C(=C2C)CCC([O-])=O</smiles> <smiles>C=1(NC=C(C1C)C=C)/C=C/2\[NH+]=C(\C=C/3\C(=C(\C(=C\C4=[NH+]C(C=C)C(=C4C=C)C)\N3)C)CCC([O-])=O)C(=C2C)CCC([O-])=O</smiles> is an  iminium betaine resulting from a transfer of two protons from the carboxy groups to the imino groups of anaerobilin; major species at pH 7.3. It is also related to or classified as iminium betaine .


The molecule <smiles>CCCCCC(O)C=C</smiles> <smiles>CCCCCC(O)C=C</smiles> is an alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2. It is a major volatile compound present in many mushrooms and fungi. It has the role of insect attractant . It has the role of volatile oil component . It has the role of antimicrobial agent . It has the role of fungal metabolite . It is also related to or classified as medium-chain fatty alcohol , alkenyl alcohol .


The molecule <smiles>C1=CC(=CC2=[N+](C3=C(C=CC(=C3)N)C=C21)CCCC(=O)O)N</smiles> is the cationic form of 3,6-diamino-10-(3-carboxypropyl)acridine. It has a role as a fluorochrome. It is a member of aminoacridines, a monocarboxylic acid and an acridinium ion.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxyhexacosanoic acid. It is a conjugate acid of a 2-carboxyhexacosanoyl-CoA(5-).


The molecule <smiles>C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ketorolac. The major species at pH 7.3. It is a monocarboxylic acid anion and an amino-acid anion. It is a conjugate base of a ketorolac.


The molecule <smiles>CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CC[NH+](C)CC2)C(Cl)=C1[O-]</smiles> <smiles>CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CC[NH+](C)CC2)C(Cl)=C1[O-]</smiles> is A zwitterion formed from JTE-607 by transfer of a proton from the hydroxy to the methylated amino group. Major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>C1(=CNC2=C1C=CC=C2)CN(C)C</smiles> <smiles>C1(=CNC2=C1C=CC=C2)CN(C)C</smiles> is an aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. It has the role of antiviral agent . It has the role of antibacterial agent . It has the role of serotonergic antagonist . It has the role of plant metabolite . It is also related to or classified as aminoalkylindole , indole alkaloid , tertiary amino compound .


The molecule <smiles>CC1C(=O)C(=C(C)O1)OS(=O)(=O)O</smiles> <smiles>CC1C(=O)C(=C(C)O1)OS(=O)(=O)O</smiles> is furaneol sulfate. Its functional parent is 4-hydroxy-2,5-dimethylfuran-3-one . It is also related to or classified as oxolanes .


The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C2=C(C(=C(C(=C2F)F)F)F)F)C(=O)OCC)C)C</smiles> is a dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives.


The molecule <smiles>CC(OP(O)(O)=O)C(O)=O</smiles> <smiles>CC(OP(O)(O)=O)C(O)=O</smiles> is the phosphoric acid monoester resulting from formal condensation of the alcohol group of lactic acid with phosphoric acid. It is also related to or classified as carboxyalkyl phosphate .


The molecule <smiles>O1C(CCC=2C1=C(C(=C(C2)O)C)C)(CCC(=O)O)C</smiles> <smiles>O1C(CCC=2C1=C(C(=C(C2)O)C)C)(CCC(=O)O)C</smiles> is gamma-CEHC. It has the role of antioxidant . It is also related to or classified as benzopyran .


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)OCCCCCCC=C)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-yl group. It derives from an oct-7-en-1-ol.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O</smiles> is Sagittatoside B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N)O)O)COP(O)(=O)O</smiles> <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N)O)O)COP(O)(=O)O</smiles> is the beta-anomer of 5-phospho-D-ribosylamine. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 5-phospho-beta-D-ribosylaminium(1-) . It is also related to or classified as 5-phospho-D-ribosylamine  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[NH+](C)C</smiles> <smiles>C1=CC=C2C(=C1)C(=CN2)C[NH+](C)C</smiles> is an organic cation obtained by protonation of the tertiary amino function of gramine; major species at pH 7.3. It is a conjugate acid of gramine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl</smiles> is a monocarboxylic acid, a member of cyclopropanes and an organochlorine compound. It has a role as an antilipemic drug.


The molecule <smiles>[PH4+]</smiles> is a phosphorus hydride consisting of a single pentavalent phosphorus carrying five hydrogens. The parent hydride of the phosphorane class. It is a member of phosphoranes, a phosphorus hydride and a mononuclear parent hydride.


The molecule <smiles>CCN(CC)CCNC(=O)C1=CC=C(C=C1)N=O</smiles> is a benzamide obtained via formal condensation of 4-nitrosobenzoic acid and 2-(diethylamino)ethylamine. It is a member of benzamides and a nitroso compound.


The molecule <smiles>Cl.Cl.CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CCN(C)CC2)C(Cl)=C1O</smiles> <smiles>Cl.Cl.CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CCN(C)CC2)C(Cl)=C1O</smiles> is the dihydrochloride salt of JTE-607. It is a cytokine inhibitor which suppresses the production of proinflammatory cytokines such as interleukin (IL-1beta), IL-6, IL-8, granulocyte macrophage colony stimulating factor (GM-CSF), and tumor necrosis factor (TNF-alpha). It acts as a pro-drug which is cleaved by carboxylesterase 1 (CES1) to its active free acid form, which then binds to cleavage and polyadenylation specificity factor 3 (CPSF3). It has the role of CPSF3 inhibitor . It has the role of antineoplastic agent . It has the role of prodrug . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of cardioprotective agent . It is also related to or classified as hydrochloride .


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


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 11-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a human metabolite and a hypoglycemic agent. It is a conjugate base of an 11-PAHSA.


The molecule <smiles>CC1=C2[C@H]3[C@H](C3(C)C)CC[C@@]2(CCC1)C</smiles> is a sesquiterpene that is 1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene carrying foru methyl substituents at positions 1, 1, 3a and 7. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[NH2+]C</smiles> <smiles>C1=CC=C2C(=C1)C(=CN2)C[NH2+]C</smiles> is an organic cation obtained by protonation of the secondary amino function of 3-(methylaminomethyl)indole; major species at pH 7.3. It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COCCNC(=O)C1=CC=C(C=C1)NC2=NC=C3C=C(C=CC3=N2)C4=CC=NC=C4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a {4-[(2-methoxyethyl)carbamoyl]phenyl}nitrilo group and a pyridin-4-yl group at positions 2 and 6, respectively. It is a B-Raf and MKNK2 kinase inhibitor. It has a role as a B-Raf inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, a member of benzamides and an ether.


The molecule <smiles>[O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34</smiles> <smiles>[O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34</smiles> is A nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion,  it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine. It has the role of carcinogenic agent . It is also related to or classified as nitroarene .


The molecule <smiles>C=CCCCCCCCC(=O)O</smiles> is a decenoic acid having the double bond at position 9. It has a role as a metabolite. It is a conjugate acid of a dec-9-enoate.


The molecule <smiles>OC(=O)C1CCC(=O)N1</smiles> <smiles>OC(=O)C1CCC(=O)N1</smiles> is an oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle. It has the role of human metabolite . It is a conjugate acid of 5-oxoprolinate . It is also related to or classified as oxoproline  . It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as pyrrolidinemonocarboxylic acid .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)CO)=C(O)C3O)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)CO)=C(O)C3O)CO</smiles> is Quercetagetin 3,7-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H](CC(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-methylsuccinyl-CoA; major species at pH 7.3. It is a conjugate base of a (2S)-methylsuccinyl-CoA.


The molecule <smiles>CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12</smiles> <smiles>CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12</smiles> is N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide. Its functional parent is propionamide . It is also related to or classified as methoxynaphthalene .


The molecule <smiles>NCc1c[nH]c2ccccc12</smiles> <smiles>NCc1c[nH]c2ccccc12</smiles> is an aralkylamino compound that is indole substituted at position 3 by an aminomethyl group. It has the role of metabolite . It is also related to or classified as aminoalkylindole , aralkylamino compound .


The molecule <smiles>C1CSC(=O)[C@H]1N</smiles> is a thiolactone arising from formal condensation of the mercapto (sulfanyl) and carboxylic acid groups of L-homocysteine. It has a role as a human metabolite. It is a thiolactone and a member of tetrahydrothiophenes. It derives from a L-homocysteine.


The molecule <smiles>C1C[C@@H](NC2=NC3=CC=CC=C3N2)C2=CC=CC=C2C1</smiles> <smiles>C1C[C@@H](NC2=NC3=CC=CC=C3N2)C2=CC=CC=C2C1</smiles> is A member of the class of tetralins that is tetraline substituted by a 1H-benzimidazol-2-ylamino group at position 1 (the 1R-stereoisomer). It has the role of TRP channel blocker . It is also related to or classified as benzimidazoles , tetralins , secondary amino compound .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)[NH3+]</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-4-amino-4-deoxy-beta-L-arabinopyranose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-4-amino-4-deoxy-beta-L-arabinopyranose.


The molecule <smiles>COCCN(C(=O)C1=CC=C(F)C=C1)C1=CC=CC(C(=O)NC2=C(C=C(C=C2Br)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)=C1F</smiles> <smiles>COCCN(C(=O)C1=CC=C(F)C=C1)C1=CC=CC(C(=O)NC2=C(C=C(C=C2Br)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)=C1F</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 2-fluoro-3-[(4-fluorobenzoyl)(2-methoxyethyl)amino]benzoic acid with the amino group of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline. It is an insecticide developed by Zhejiang Udragon Pesticides and Chemicals Co. Ltd. It has the role of insecticide . 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 ether  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , bromobenzenes , (trifluoromethyl)benzenes .


The molecule <smiles>CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is prostaglandin E3. It has the role of human metabolite . It is a conjugate acid of prostaglandin E3(1-) . It is also related to or classified as prostaglandins E  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[NH3+]</smiles> <smiles>C1=CC=C2C(=C1)C(=CN2)C[NH3+]</smiles> is A primary ammonium ion obtained by protonation of the primary amino function of indol-3-ylmethylamine; major species at pH 7.3. It is a conjugate acid of indol-3-ylmethylamine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C1CC(=O)OC1C(=O)O</smiles> is a gamma-lactone resulting from the formal intramolecular condensation of the alcoholic hydroxy group of 2-hydroxyglutaric acid with the carboxy group at position 5. It is a gamma-lactone and a monocarboxylic acid.


The molecule <smiles>CCCCC/C=C\\C=C\\CCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (10E,12Z)-octadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (10E,12Z)-octadecadienoic acid.


The molecule <smiles>C(CCN)C[C@@H](C(=O)O)NC(=O)[C@H](CO)N</smiles> is a dipeptide composed of L-serine and L-lysine joined by a peptide linkage. It is a constituent of bacterial cell wall peptidoglycan type A11.14 and A3alpha. It has a role as a bacterial metabolite. It derives from a L-serine and a L-lysine.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCO</smiles> is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and one of the hydroxy groups of ethylene glycol. It is an ingredient in many personal care products and cosmetics. It has the role of nonionic surfactant . It has the role of emulsifier . It has the role of plasticiser . Its functional parent is ethylene glycol . It is also related to or classified as octadecanoate ester  . It is also related to or classified as long-chain primary fatty alcohol  .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of a beta-D-glucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is D-galactopyranose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-phenylalanine and L-alanine residues. It has the role of metabolite . Its functional parent is L-alanine . Its functional parent is L-phenylalanine . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 33:1 in which the 1- and 2-acyl groups are specified as pentadecanoyl and oleoyl respectively. It derives from a pentadecanoic acid and an oleic acid.


The molecule <smiles>C(CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C(=O)O)N</smiles> is an oligopeptide comprising nine D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.


The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a taxifolin that has (2R,3S)-configuration. It has a role as a metabolite. It is an enantiomer of a (+)-epitaxifolin.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C([O-])=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C([O-])=O</smiles> is conjugate base of 2-oxophytanic acid. Its functional parent is hexadecanoic acid . Its functional parent is hexadecanoate . It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a HEPE(1-) that is the conjugate base of 15(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a HEPE(1-) and a long-chain fatty acid anion. It is a conjugate base of a 15(S)-HEPE. It is an enantiomer of a 15(R)-HEPE(1-).


The molecule <smiles>NC[C@@H](CC[C@H](N)C(O)=O)OP(O)(O)=O</smiles> <smiles>NC[C@@H](CC[C@H](N)C(O)=O)OP(O)(O)=O</smiles> is the 5-phosphonooxy derivative of L-lysine having erythro-stereochemistry. It is a conjugate acid of erythro-5-phosphonatoooxy-L-lysinium(1-) . It is also related to or classified as O-phosphoamino acid , L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CN1/C(=C\\C=C\\C2=CC=[N+](C3=CC=CC=C23)CCC(=[N+](C)C)CCCC(=[N+](C)C)CC[N+]4=CC=C(C5=CC=CC=C45)/C=C/C=C\\6/OC7=CC=CC=C7N6C)/OC8=CC=CC=C18</smiles> is the tetracation of YoYo-1 dye. It has a role as a fluorochrome. It is a benzoxazolium ion, a quinolinium ion, a cyanine dye and an iminium ion.


The molecule <smiles>O1C2=C(C(C3=C(C(OC(C(OC=4C(N(C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])=C(C(=C(C4[H])[H])[H])[H])([H])[H])([H])[H])=C(N(C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(=C3[H])[H])[H])=C5C1=C(C(=O)C(=C5[H])[H])[H])C(=C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=C2[H])[H])[H]</smiles> <smiles>O1C2=C(C(C3=C(C(OC(C(OC=4C(N(C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])=C(C(=C(C4[H])[H])[H])[H])([H])[H])([H])[H])=C(N(C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(=C3[H])[H])[H])=C5C1=C(C(=O)C(=C5[H])[H])[H])C(=C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=C2[H])[H])[H]</smiles> is A fluorescent calcium indicator commonly used in cell biology and molecular biology research to measure intracellular calcium levels. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)OC)S(=O)(=O)[O-])OC)N.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonic acid. Occasionally used for the selective staining of amyloid. It has a role as a histological dye and a fluorochrome. It contains a 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate.


The molecule <smiles>C(CCCCC(=O)O)CCCC(=O)CCCCCCO</smiles> is an omega-hydroxy-long-chain fatty acid that is hexadecanoic acid substituted by an oxo group at position 10 and by a hydroxy group at position 16. It has a role as a plant metabolite. It is an oxo fatty acid and an omega-hydroxy-long-chain fatty acid.


The molecule <smiles>C[C@H]1[C@@H]2[C@@]3(CC[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)OC3=O)C)[C@H](CC1=C)O</smiles> is a hexacyclic triterpenoid that is 13,28-epoxyursan-28-one with a terminal double bond between positions 20(30) and is substituted by hydroxy groups at position 3 and 22 (the 3beta,19alpha,22alpha stereoisomer). It is a taraxastane-type triterpene isolated from Hypericum oblongifolium and exhibits enzyme inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a gamma-lactone, a bridged compound, a diol, a hexacyclic triterpenoid and a secondary alcohol. It derives from a hydride of a taraxastane.


The molecule <smiles>O=C(C[S+]1CCCC1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2</smiles> <smiles>O=C(C[S+]1CCCC1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2</smiles> is 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate. Its functional parent is idramantone . It is also related to or classified as organic salt .


The molecule <smiles>CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl</smiles> is an organic thiophosphate, an organophosphate insecticide, an organochlorine insecticide and a member of monochlorobenzenes. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 4-bromo-2-chlorophenol.


The molecule <smiles>CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CCN(C)CC2)C(Cl)=C1O</smiles> <smiles>CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CCN(C)CC2)C(Cl)=C1O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid with the amino group of ethyl L-phenylalaninate. It inhibits cytokine production in human peripheral blood mononuclear cells (PBMC's) without causing immunosuppression. It has the role of CPSF3 inhibitor . It has the role of antineoplastic agent . It has the role of prodrug . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as ethyl ester  . It is also related to or classified as phenols  . It is also related to or classified as benzamides , aromatic ether , N-methylpiperazine , L-phenylalanine derivative .


The molecule <smiles>C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that has been isolated from Tripterygium wilfordii and exhibits immunosuppressive and insecticidal properties. It was found to be identical with euonine, previously isolated from Euonymous sieboldiana. It has a role as a plant metabolite, an immunosuppressive agent and an insecticide. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.


The molecule <smiles>S1C=2C(N3CCOCC3)=NC(=NC2C=C1)C4=CC(O)=CC=C4</smiles> <smiles>S1C=2C(N3CCOCC3)=NC(=NC2C=C1)C4=CC(O)=CC=C4</smiles> is PI3-Kinase alpha Inhibitor 2. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=CC(=C(C=C1C2=C([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)[O-]</smiles> is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucocyanidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucocyanidin.


The molecule <smiles>COc1c2ccoc2cc2oc(=O)ccc12</smiles> <smiles>COc1c2ccoc2cc2oc(=O)ccc12</smiles> is A 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5. It has the role of hepatoprotective agent . It has the role of plant metabolite . Its functional parent is psoralen .  It is also related to or classified as 5-methoxyfurocoumarin  . It is also related to or classified as psoralens , organic heterotricyclic compound .


The molecule <smiles>C=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is an L-glutamyl amino acid that is (2S,4S)-hypoglycin A in which the amino group has been acylated by the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a member of cyclopropanes, an olefinic compound and a 5-L-glutamyl amino acid. It derives from a (2S,4S)-hypoglycin A.


The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)O)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-octaprenyl group at position 6. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones.


The molecule <smiles>CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C</smiles> is a sulfonic acid containing the camphorsulfonate anion. It derives from a camphor. It is a conjugate acid of a camphorsulfonate anion.


The molecule <smiles>CCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCO</smiles> is A long-chain primary fatty alcohol that is tridecane substituted by a hydroxy group at position 1. It has the role of plant metabolite . It has the role of bacterial metabolite . It has the role of human metabolite .  It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as tridecanol .


The molecule <smiles>CCCCCCCCCC(CC(=O)[O-])O</smiles> is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a medium-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3-hydroxylauric acid.


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[Fe-]1(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)S[Fe-](SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)S1)C(=O)NCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[Fe-]1(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)S[Fe-](SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)S1)C(=O)NCC([O-])=O)C([O-])=O</smiles> is A glutathione-coordinated [2Fe-2S] cluster; major species at pH 7.3. It is also related to or classified as iron-sulfur cluster .


The molecule <smiles>O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O</smiles> is A derivative of alpha-D-ribose having a phosphate group at the 5-position and a diphosphate at the 1-position. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is alpha-D-ribose . It is a conjugate acid of 5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-) . It is also related to or classified as 5-O-phosphono-D-ribofuranosyl diphosphate  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC=CC=C4)C=C(O)C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC=CC=C4)C=C(O)C2)CO</smiles> is Pinocembrin 5-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[Mn](=O)=O</smiles> <smiles>[Mn](=O)=O</smiles> is A manganese molecular entity with formula MnO2. It is also related to or classified as metal oxide , manganese molecular entity .


The molecule <smiles>OC[C@H]1O[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]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[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]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> is A hexasaccharide consisting of three alpha-D-mannosyl residues linked sequentially (1->3), with two mannosyl residues also having linked (1->2) to beta-D-xylopyranosyl residues and the third mannosyl residue linked ((1->2) to a beta-D-glucopyranuronosyl residue. It is a motif found in the capsule of Cryptococcus neoformans. It is also related to or classified as hexasaccharide .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)OP(=O)(O)O</smiles> is a D-ribose 1,5-diphosphate in which the anomeric centre has alpha-configuration. It is a conjugate acid of an alpha-D-ribose 1,5-bisphosphate(4-).


The molecule <smiles>CC/C=C\\C/C=C\\[C@H](/C=C\\CCCCCCCC(=O)O)OO</smiles> is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11S-stereoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate.


The molecule <smiles>C(CC[C@@](CC(=O)[O-])(C(=O)[O-])O)CC(=O)[O-]</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R)-trihomocitric acid; major species at pH 7.3. It is a conjugate base of a (2R)-trihomocitric acid.


The molecule <smiles>CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A guanosine where the hydrogens of the amine group at C-2 are substituted by methyl groups. It has the role of human metabolite . It is also related to or classified as methylguanosine .


The molecule <smiles>C1(NC(/C=C/2\N=C(/C=C/3\N\C(=C/C4=NC(C(=C4CCC(O)=O)C)=O)\C(=C3C)CCC(O)=O)C(=C2C)C=C)=C(C1C)C=C)=O</smiles> <smiles>C1(NC(/C=C/2\N=C(/C=C/3\N\C(=C/C4=NC(C(=C4CCC(O)=O)C)=O)\C(=C3C)CCC(O)=O)C(=C2C)C=C)=C(C1C)C=C)=O</smiles> is A linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It has the role of marine metabolite . It is a conjugate acid of biliverdin delta(1-) . It is also related to or classified as linear tetrapyrrole , dicarboxylic acid .


The molecule <smiles>NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A ribose monophosphate having the phosphate group at the 5-position and an amino group in place of hydroxy at the anomeric centre. It is a conjugate acid of 5-phosphonato-D-ribosylaminium(1-) . It is also related to or classified as ribosylamine , ribose monophosphate .


The molecule <smiles>C1=CC(=CC=C1C(=O)O)C(F)(F)F</smiles> is a benzoic acid carrying a 4-trifluoromethyl substituent. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.


The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(C(C)C)C(O)=O)C)[H])[H])C</smiles> <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(C(C)C)C(O)=O)C)[H])[H])C</smiles> is Valine conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(C[NH2+]C(C)C)O.[Cl-]</smiles> is the hydrochloride salt of metipranolol. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug.


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is an androstane-3,17-diol that is 5alpha-androstane substituted by beta-hydroxy groups at positions 3 and 17. It is a metabolite of dihydrotestosterone. It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as androstane-3,17-diol  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3O)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3O)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Ranupenin 3-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1(NC(/C=C/2\[NH+]=C(/C=C/3\N\C(=C/C4=NC(C(=C4CCC([O-])=O)C)=O)\C(=C3C)CCC([O-])=O)C(=C2C)C=C)=C(C1C)C=C)=O</smiles> <smiles>C1(NC(/C=C/2\[NH+]=C(/C=C/3\N\C(=C/C4=NC(C(=C4CCC([O-])=O)C)=O)\C(=C3C)CCC([O-])=O)C(=C2C)C=C)=C(C1C)C=C)=O</smiles> is A linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups and protonation of the imine nitrogen of biliverdin delta; It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as dicarboxylic acid monoanion , linear tetrapyrrole anion .


The molecule <smiles>C=1C=CN2C(C1)=NC(=C2[N+]([O-])=O)SC[C@@]([H])(C(=O)O)N</smiles> <smiles>C=1C=CN2C(C1)=NC(=C2[N+]([O-])=O)SC[C@@]([H])(C(=O)O)N</smiles> is NSC294149. It has the role of agonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C=C2O)O)O</smiles> is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions. It has a role as an Aspergillus metabolite. It is a conjugate acid of a flaviolin-2-olate.


The molecule <smiles>C([C@H]([C@@H](COP(=O)([O-])[O-])O)O)C(=O)C(=O)[O-]</smiles> is an organophosphate oxoanion that is a trianion obtained via deprotonation of the carboxy and phosphate OH groups of 6-phospho-2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 6-phospho-2-dehydro-3-deoxy-D-galactonic acid.


The molecule <smiles>O1C2C(C3(O)C(C4C(OC5=C(C4)C(OC(C5)C)=O)(CC3)C)(C(=O)C12)C)(C)C</smiles> <smiles>O1C2C(C3(O)C(C4C(OC5=C(C4)C(OC(C5)C)=O)(CC3)C)(C(=O)C12)C)(C)C</smiles> is 8-Hydroxy-2,7,7,11,15-pentamethyl-5,12,16-trioxapentacyclo[9.8.0.0(2),.0,.0(1)(3),(1)]nonadec-13(18)-ene-3,17-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H](CN)O</smiles> is a bioactive sphingoid which is the 1-deoxymethyl derivative of sphinganine. It is an amino alcohol and a sphingoid. It derives from a sphinganine. It is a conjugate base of a 1-deoxymethylsphinganine(1+).


The molecule <smiles>C=1(NC(/C=C/2\NC(C(=C2C)C=C)=O)=C(C1C)C=C)/C=C/3\N=C(\C=C/4\C(=C(C(N4)=O)C)CCC(O)=O)C(=C3C)CCC(O)=O</smiles> <smiles>C=1(NC(/C=C/2\NC(C(=C2C)C=C)=O)=C(C1C)C=C)/C=C/3\N=C(\C=C/4\C(=C(C(N4)=O)C)CCC(O)=O)C(=C3C)CCC(O)=O</smiles> is A linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It is a conjugate acid of biliverdin beta(2-) . It is also related to or classified as linear tetrapyrrole , dicarboxylic acid .


The molecule <smiles>O=C1CCCCO1</smiles> <smiles>O=C1CCCCO1</smiles> is the simplest member of the class of delta-lactone that is tetrahydro-2H-pyran substituted by an oxo group at position 2. It is also related to or classified as delta-lactone  .


The molecule <smiles>CC(CCCN)NC=1C=C(C=C2C=CC=NC21)OC.OP(O)(O)=O.OP(O)(O)=O</smiles> <smiles>CC(CCCN)NC=1C=C(C=C2C=CC=NC21)OC.OP(O)(O)=O.OP(O)(O)=O</smiles> is primaquine Phosphate is the phosphate salt form of primaquine, a synthetic, 8-aminoquinoline derivative with antimalarial properties. Although its mechanism of action is unclear, primaquine bind to and alter the properties of protozoal DNA. This agent eliminates tissue (exo-erythrocytic) malarial infection, preventing the development of the erythrocytic forms of the parasite which are responsible for relapses in Plasmodium vivax and ovale malaria. Primaquine is active against late hepatic stages (hypnozoites, schizonts). It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,11R)-11-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,11R)-11-hydroxydodec-2-enoic acid. It is a conjugate acid of an ascr#19(1-).


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NO</smiles> is an N-hydroxyamino acid that is derived from L-isoleucine. It is a hydroxy-L-isoleucine, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid. It is a conjugate acid of a N-hydroxy-L-isoleucinate.


The molecule <smiles>CCCCC(O)CCCCCCCCC(O)=O</smiles> <smiles>CCCCC(O)CCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is myristic acid carrying a single hydroxy substituent at position 10. Its functional parent is tetradecanoic acid . It is a conjugate acid of 10-hydroxymyristate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino decasaccharide comprised of a linear trisaccharide chain of a beta-D-glucose residue and two N-acetyl-beta-D-glucosamine residues, all connected by beta-linkages, to the mannose residue of which are (1->3)- and (1->6)-linked two trisaccharide branches each comprised of a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue and an alpha-D-mannose residue, these connected sequentially by (1->3) and (1->2) linkages, together with an alpha-L-fucose residue (1->6)-linked to the reducing-end Nacetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.OC1C2CC3CC1CC(C3)(C2)OC(=O)C(F)(F)S([O-])(=O)=O</smiles> <smiles>c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.OC1C2CC3CC1CC(C3)(C2)OC(=O)C(F)(F)S([O-])(=O)=O</smiles> is triphenylsulfonium 4-hydroxy-1-adamantyloxycarbonyldifluoromethanesulfonate. Its functional parent is adamantane-1,4-diol . It is also related to or classified as organic salt .


The molecule <smiles>C=1(NC(/C=C/2\NC(C(=C2C)C=C)=O)=C(C1C)C=C)/C=C/3\N=C(\C=C/4\C(=C(C(N4)=O)C)CCC([O-])=O)C(=C3C)CCC([O-])=O</smiles> <smiles>C=1(NC(/C=C/2\NC(C(=C2C)C=C)=O)=C(C1C)C=C)/C=C/3\N=C(\C=C/4\C(=C(C(N4)=O)C)CCC([O-])=O)C(=C3C)CCC([O-])=O</smiles> is A linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of biliverdin beta; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is the 5alpha-stereoisomer of androstane-3,17-dione. It has the role of mouse metabolite . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as androstane-3,17-dione  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O)CO)O)CO)NC(=O)C)O)O)O</smiles> is an amino tetrasaccharide consisting of alpha-fucosyl, N-acetyl-beta-galactosaminyl, N-acetyl-beta-glucosaminyl and alpha-galactose residues joined in a linear sequence. It has a role as an epitope.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoic 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,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA(4-).


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a conjugate acid of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA(4-).


The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O)=O)/C=C/3\N=C(C(C=4NC(=C(C4C)C=C)C=O)=O)C(=C3CCC(O)=O)C</smiles> <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O)=O)/C=C/3\N=C(C(C=4NC(=C(C4C)C=C)C=O)=O)C(=C3CCC(O)=O)C</smiles> is A linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is a conjugate acid of mycobilin b(2-) .  It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as linear tetrapyrrole , dicarboxylic acid , aromatic ketone .


The molecule <smiles>CF</smiles> is a member of the class of fluoromethanes that is methane in which a single hydrogen is substituted by a fluorine atom. It has a role as a refrigerant. It is a member of fluoromethanes, a fluorohydrocarbon and a member of methyl halides.


The molecule <smiles>C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C.[I-]</smiles> is a quaternary ammonium salt obtained by combining equimolar amounts of 4-diphenylacetoxy-N-methylpiperidine and iodomethane. It has a role as a muscarinic antagonist and a cholinergic antagonist. It is a quaternary ammonium salt and an iodide salt. It contains a 4-DAMP(1+).


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C/C=C/[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is the 6-trans,12S-isomer of leukotriene B4. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a Delta(6)-trans-12-epi-leukotriene B4(1-).


The molecule <smiles>O([C@@H]1[C@@]([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=C[C@H]3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](OC(=O)C)[C@@H](O)[C@H]6O)COC(=O)C</smiles> <smiles>O([C@@H]1[C@@]([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=C[C@H]3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](OC(=O)C)[C@@H](O)[C@H]6O)COC(=O)C</smiles> is Hebevinoside VII.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>CCC(O)CCCCCCCCCCC(O)=O</smiles> <smiles>CCC(O)CCCCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is myristic acid carrying a single hydroxy substituent at position 12. Its functional parent is tetradecanoic acid . It is a conjugate acid of 12-hydroxymyristate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is 5alpha-androstane-3beta,17alpha-diol. It is also related to or classified as androstane-3,17-diol  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 17alpha-hydroxy steroid .


The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(C(C=4NC(=C(C4C)C=C)C=O)=O)C(=C3CCC([O-])=O)C</smiles> <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(C(C=4NC(=C(C4C)C=C)C=O)=O)C(=C3CCC([O-])=O)C</smiles> is A linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin b; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


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


The molecule <smiles>C1[C@H](C2=C(NC=N1)[N+](=CN2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is the conjugate acid of coformycin arising from protonation of the imine nitrogen. It is a conjugate acid of a coformycin.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O</smiles> is a branched amino tetrasaccharide comprising a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine disaccharide, to the galactosyl residue of which are (1->3)- and (1->6)-linked two N-acetyl-beta-D-glucosamine residues. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=C[C@@H](O)[C@]1(C(O)(C)C)[H])[H]</smiles> <smiles>O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=C[C@@H](O)[C@]1(C(O)(C)C)[H])[H]</smiles> is beta-PC-M6. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)s1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)s1</smiles> is an acyl-CoA that is the S-(5-hydroxythiophene-2-carbonyl) derivative of coenzyme A. Its functional parent is coenzyme A . It is a conjugate acid of 5-hydroxythiophene-2-carbonyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 52:1.


The molecule <smiles>C=1(C(C=2NC(C=O)=C(C2C=C)C)=O)NC(=C(C1C)CCC(O)=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC(O)=O)C</smiles> <smiles>C=1(C(C=2NC(C=O)=C(C2C=C)C)=O)NC(=C(C1C)CCC(O)=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC(O)=O)C</smiles> is A linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is a conjugate acid of mycobilin a(2-) .  It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as linear tetrapyrrole , dicarboxylic acid , aromatic ketone .


The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is A cholestanoid that is (5alpha)-cholest-7-ene substituted by a beta-hydroxy group at position 3. It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as Delta(7)-sterol  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as C27-steroid , cholestanoid .


The molecule <smiles>C([C@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O</smiles> is the (1S,2R)-stereoisomer of isocitric acid. It is a conjugate acid of a L-threo-isocitrate(3-). It is an enantiomer of a D-threo-isocitric acid.


The molecule <smiles>O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=C[C@H](O)[C@]1(C(O)(C)C)[H])[H]</smiles> <smiles>O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=C[C@H](O)[C@]1(C(O)(C)C)[H])[H]</smiles> is alpha-PC-M6. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-glucopyranoside. It is a glycoside, a beta-D-glucoside and a glycosylgalactose.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine (O-16:0/18:1) in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and oleoyl respectively. Its functional parent is oleic acid . Its functional parent is lysophosphatidylcholine O-16:0/0:0 . It is also related to or classified as phosphatidylcholine (O-16:0/18:1)  .


The molecule <smiles>OC(CCCCCCCCCCC)CC(O)/C=C/CCCCCCCC(O)=O</smiles> <smiles>OC(CCCCCCCCCCC)CC(O)/C=C/CCCCCCCC(O)=O</smiles> is Axillarenic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)COC)OC)NC(=O)C)OC)O</smiles> is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.


The molecule <smiles>O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O)[C@@H]1O)CO)[C@]5(O[C@H]([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)CO)C(O)=O</smiles> <smiles>O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O)[C@@H]1O)CO)[C@]5(O[C@H]([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)CO)C(O)=O</smiles> is (2S,4S,5R,6R)-5-Acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid. It is a conjugate acid of beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp(2-) . It is also related to or classified as neuraminic acids .


The molecule <smiles>C=1(C(C=2NC(C=O)=C(C2C=C)C)=O)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C</smiles> <smiles>C=1(C(C=2NC(C=O)=C(C2C=C)C)=O)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C</smiles> is A linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin a; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O)O)CO)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


The molecule <smiles>CCC(C)C(=O)O</smiles> is a methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of a 2-methylbutyrate.


The molecule <smiles>S(SCCNC(=O)CCNC(=O)C(O)C(CO)(C)C)CCNC(=O)CCNC(=O)C(O)C(CO)(C)C</smiles> <smiles>S(SCCNC(=O)CCNC(=O)C(O)C(CO)(C)C)CCNC(=O)CCNC(=O)C(O)C(CO)(C)C</smiles> is Bis(N-pantothenylamidoethyl) disulfide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCC(C)CC(C)/C=C/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O</smiles> is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E)-4,6-dimethyldec-2-enoyl group. TMC-1D is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a cyclic ketone, an enol, a polyene antibiotic, a secondary alcohol, a tertiary alcohol, an enone, an enamide and a secondary carboxamide.


The molecule <smiles>NC(CCS)C(O)=O</smiles> <smiles>NC(CCS)C(O)=O</smiles> is A sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain. It has the role of fundamental metabolite . It is a conjugate acid of homocysteinate . It is also related to or classified as homocysteines , sulfur-containing amino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a beta-D-galactoside compound with a 4',5,7-trihydroxychromen-3-yl group at the anomeric position. It has a role as a plant metabolite and an antifungal agent. It is a beta-D-galactoside, a monosaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a kaempferol. It is a conjugate acid of a kaempferol 3-O-beta-D-galactoside(1-).


The molecule <smiles>CC1=CC2=C(C=C1C(=O)[O-])N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate, carboxy and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphate oxoanion and an aromatic carboxylate. It is a conjugate base of an 8-carboxy-8-demethylriboflavin 5'-phosphate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a conjugate acid of a 1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-).


The molecule <smiles>CC(C(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1</smiles> <smiles>CC(C(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1</smiles> is 2,2-bis(4-hydroxyphenyl)propanoic acid. Its functional parent is propionic acid . It is also related to or classified as bisphenol .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is A cholestanoid that is 5alpha-cholestane substituted by a beta-hydroxy group at position 3. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>C1CC1(N)P(=O)(O)[O-]</smiles> is an organophosphonate oxoanion resulting from the removal of a proton from the phosphonic acid group of 1-aminocyclopropylphosphonic acid. It derives from a phosphonate(1-). It is a conjugate base of a 1-aminocyclopropylphosphonic acid. It is a conjugate acid of a 1-aminocyclopropylphosphonate(2-).


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCC)O)O</smiles> is a ceramide 1-phosphate in which the sphingoid and acyl components are specified as phytosphingosine and hexanoyl respctively. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoylphytosphingosine 1-phosphate(2-).


The molecule <smiles>CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC</smiles> is an organic disulfide that results from the formal oxidative dimerisation of 2-methylundecane-2-thiol. It has a role as a human metabolite.


The molecule <smiles>CCCC(O)CCCCCCCCCC(O)=O</smiles> <smiles>CCCC(O)CCCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is myristic acid carrying a single hydroxy substituent at position 11. Its functional parent is tetradecanoic acid . It is a conjugate acid of 11-hydroxymyristate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid .


The molecule <smiles>O([C@@H]1OC([C@H](O)C(O)C1O[C@@H]2OC([C@@H](O)C(O)[C@H]2O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)CO)C4[C@@H](O)[C@H](O)C(O[C@H]4OC5=C(OC=6C(C5=O)=C(O)C=C(O)C6)C7=CC(O)=C(O)C=C7)CO</smiles> <smiles>O([C@@H]1OC([C@H](O)C(O)C1O[C@@H]2OC([C@@H](O)C(O)[C@H]2O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)CO)C4[C@@H](O)[C@H](O)C(O[C@H]4OC5=C(OC=6C(C5=O)=C(O)C=C(O)C6)C7=CC(O)=C(O)C=C7)CO</smiles> is Quercetin 3-(6''''-caffeylsophorotrioside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O</smiles> is a tetrahydroxyflavone isolated from the plant species of the genus Morus. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a member of resorcinols.


The molecule <smiles>COP(O)(O)=O</smiles> <smiles>COP(O)(O)=O</smiles> is A monoalkyl phosphate having methyl as the alkyl group. It has the role of epitope . It has the role of phosphoantigen . It has the role of algal metabolite . It is a conjugate acid of methyl phosphate(2-) . It is also related to or classified as monoalkyl phosphate , one-carbon compound .


The molecule <smiles>CC(=CCCC(C)(C1CC2=C(O1)C(=CC(=C2)C(=O)O)CC=C(C)C)O)C</smiles> is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a 1',5'-dimethyl-1'-hydroxy-4'-hexenyl group at position 2 and a prenyl group at position 7. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of 1-benzofurans and a monocarboxylic acid.


The molecule <smiles>CC1=C(N=C2C(=CC(=CC2=C1OC(=O)C)C(C)(C)C)F)C</smiles> is a member of the class of quinolines that is quinoline which is substituted at positions 2 and 3 by methyl groups and at positions 4, 6, and 8 by acetoxy, tert-butyl, and fluorine, respectively. A fungicide developed mainly for the control of rice blast (Magnaporthe grisea), it has also been found to be effective against fungal diseases in soya beans and tomatoes. It has a role as an antifungal agrochemical. It is a member of quinolines, an organofluorine compound and an acetate ester.


The molecule <smiles>C(=O)(O)CCCCCCCCCCCCCCCCCCC(=O)O</smiles> <smiles>C(=O)(O)CCCCCCCCCCCCCCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,18-dicarboxy derivative of octadecane. It has the role of metabolite . It is a conjugate acid of icosanedioic acid anion . It is also related to or classified as alpha,omega-dicarboxylic acid .


The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC=CC5)[H])C)(CC[C@@]6(O[C@@]([C@H](O)C=C26)(C(O)(C)C)[H])[H])C</smiles> <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC=CC5)[H])C)(CC[C@@]6(O[C@@]([C@H](O)C=C26)(C(O)(C)C)[H])[H])C</smiles> is Paxillinol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC=CC=C4)O)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-phenylpropionyl-CoA; major species at pH 7.3. It is a conjugate acid of a 3-hydroxy-3-phenylpropionyl-CoA.


The molecule <smiles>C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO</smiles> <smiles>C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO</smiles> is (2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide.   It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as hydroxamic acid , quinolines .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe]</smiles> is the cyclic tetrapyrrole anion that is ferroheme o protonated to pH 7.3. It is a conjugate base of a ferroheme o.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O)N</smiles> is a glycoside phosphate that is ribostamycin (vistamycin) in which the ribofuranosyl residue is substituted at position 5 by a phosphate group. It is an amino cyclitol glycoside and a glycoside phosphate. It derives from a ribostamycin. It is a conjugate base of a 5''-phosphoribostamycin(2+).


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O</smiles> is a polyketide that is monacolin L bearing an additional hydroxy substituent at position 8. It has a role as an antimicrobial agent, a fungal metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a secondary alcohol, a polyketide, a carbobicyclic compound, a member of 2-pyranones and a member of hexahydronaphthalenes. It derives from a monacolin L.


The molecule <smiles>CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC</smiles> is a member of the class of rotenones that consists of 1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one substituted at position 2 by a prop-1-en-2-yl group and at positions 8 and 9 by methoxy groups (the 2R,6aS,12aS-isomer). A non-systemic insecticide, it is the principal insecticidal constituent of derris (the dried rhizome and root of Derris elliptica). It has a role as a phytogenic insecticide, a mitochondrial NADH:ubiquinone reductase inhibitor, a metabolite, an antineoplastic agent and a toxin. It is an organic heteropentacyclic compound and a member of rotenones.


The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=C(C(C)(C)C=C)C=CC5)[H])C)(CC[C@]67O[C@](C(O6)(C)C)(C(=O)C=C27)[H])C</smiles> <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=C(C(C)(C)C=C)C=CC5)[H])C)(CC[C@]67O[C@](C(O6)(C)C)(C(=O)C=C27)[H])C</smiles> is Aflatrem. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite. It derives from a 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid.


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N</smiles> is A 2'-deoxycytidine phosphate having 5-methylcytosine as the nucleobase. It is a conjugate acid of 5-methyl-dCTP(4-) . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-triphosphate , 2'-deoxycytidine phosphate .


The molecule <smiles>C1=CC=C2C(=C1)C(=NC(=N2)SCCN3CCN(CC3)C4=CC=CC=N4)O</smiles> <smiles>C1=CC=C2C(=C1)C(=NC(=N2)SCCN3CCN(CC3)C4=CC=CC=N4)O</smiles> is MC2050. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C</smiles> <smiles>[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C</smiles> is 5-methyl-5,6,7,8-tetrahydromethanopterin. It is a conjugate acid of 5-methyl-5,6,7,8-tetrahydromethanopterin(3-) . It is also related to or classified as tetrahydromethanopterin .


The molecule <smiles>C1=CC(=CC(=C1)O)C2=C(C=CC(=C2)Cl)Cl</smiles> is an member of the class of hydroxybiphenyls formed formally by chlorination of biphenyl-3-ol at C-2' and -5'. It is a dichlorobenzene and a member of hydroxybiphenyls. It derives from a biphenyl-3-ol.


The molecule <smiles>C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CCC1=O)C)[C@H](C)CCC(=C)C(C)C)C</smiles> is a pentacyclic triterpenoid that is 4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-ene which is substituted by an oxo group at position 3. It has been isolated from several plant species including Quercus variabilis, Ammocharis coranica, Solanum cernuum and Tinospora crispa. It has a role as a plant metabolite. It is a 3-oxo-5alpha-steroid, a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>OC(=O)CCCNC(=O)N</smiles> <smiles>OC(=O)CCCNC(=O)N</smiles> is 4-ureidobutyric acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>N[C@H](C(O)C(O)=O)C(O)=O</smiles> <smiles>N[C@H](C(O)C(O)=O)C(O)=O</smiles> is A 3-hydroxyaspartic acid that has R configuration at the carbon bearing the amino group. It has the role of fungal metabolite . It is also related to or classified as D-alpha-amino acid  .  It is also related to or classified as 3-hydroxyaspartic acid  . It is also related to or classified as D-aspartic acid derivative .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C(O)=C(O)C3O)C4=CC=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C(O)=C(O)C3O)C4=CC=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is 6,8-Dihydroxykaempferol 3-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@]23[C@]4([C@@]([C@@]5([C@@](CC4)(CC6=C5NC=7C6=CC=CC7)[H])C)(CC[C@@]3(O[C@@]([C@@H](O)[C@@]12[H])(C(O)(C)C)[H])[H])C)[H]</smiles> <smiles>O1[C@]23[C@]4([C@@]([C@@]5([C@@](CC4)(CC6=C5NC=7C6=CC=CC7)[H])C)(CC[C@@]3(O[C@@]([C@@H](O)[C@@]12[H])(C(O)(C)C)[H])[H])C)[H]</smiles> is 13-Desoxyterpendole I. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoic 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,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA(4-).


The molecule <smiles>CN1CCN(CC1)C(CNC(/C(=N/C2=CC=C(C=C2)OC)/O)=O)C3=CC=CC=C3</smiles> <smiles>CN1CCN(CC1)C(CNC(/C(=N/C2=CC=C(C=C2)OC)/O)=O)C3=CC=CC=C3</smiles> is GTS467. It has the role of glutamate transporter activator . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3[O-])C(=O)C5=C(C4=O)C=C(C=C5O)O</smiles> is a phenolate anion obtained by deprotonation of the 8-hydroxy group of versicolorin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a versicolorin A.


The molecule <smiles>CCCCCCCCCC(=O)OCC[N+](C)(C)C</smiles> is an acylcholine obtained by formal condensation of the carboxy group of decanoic acid with the hydroxy group of choline. It has a role as a metabolite. It derives from a decanoic acid.


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2</smiles> is A 3-oxo-5alpha- steroid that is 5alpha-cholestane substituted by an oxo group at position 3. It has the role of mammalian metabolite . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 3-oxocholestane  .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)OC)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC=O</smiles> is a glycoside that consists of an alpha-D-mannose residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which in turn is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a disaccharide derivative.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C</smiles> is a 3-hydroxy steroid that is 19-norcholesta-1,3,5(10)-triene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4C[C@@H]3OC(=O)[C@@H](N(C)C)C(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4C[C@@H]3OC(=O)[C@@H](N(C)C)C(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> is 14-(N,N-dimethyl-L-valyloxy)paspalinine. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C81 alpha-mycolate having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid.


The molecule <smiles>CCCN(CCC)[C@@]1(CCC=2C=CC3=C(C=C(C#N)N3)C2C1)[H]</smiles> <smiles>CCCN(CCC)[C@@]1(CCC=2C=CC3=C(C=C(C#N)N3)C2C1)[H]</smiles> is U-92016A. It has the role of serotonergic agonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H](C=O)O</smiles> is a lactaldehyde. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite.


The molecule <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@](C(C1)=C)(C)O)=O)CC2)[H])=O</smiles> <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@](C(C1)=C)(C)O)=O)CC2)[H])=O</smiles> is A pyrrolizine alkaloid that is jacoline in which the 5-methyl group has been replaced by methylene. It has the role of Jacobaea metabolite . Its functional parent is senecionine . It is also related to or classified as organic heterotricyclic compound , triol , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone .


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


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> is a maltose phosphate having the phosphate group placed at the 6'-position. It has a role as an Escherichia coli metabolite. It derives from a maltose. It is a conjugate acid of an alpha-maltose 6'-phosphate(2-).


The molecule <smiles>CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)[O-]</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of cephalexin. It is a conjugate base of a cephalexin.


The molecule <smiles>P(OOOCC1OC(N2C=3N=C(NC(=O)C3N=C2)N)CC1O)(OP(O)(O)=O)(O)=O</smiles> <smiles>P(OOOCC1OC(N2C=3N=C(NC(=O)C3N=C2)N)CC1O)(OP(O)(O)=O)(O)=O</smiles> is [5-(2-Amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methylperoxy phosphono hydrogen phosphate. It is also related to or classified as purine 2'-deoxyribonucleoside  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a sphingomyelin 42:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.


The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is 5alpha-cholesta-7,24-dien-3beta-ol. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>C1=CC=C(C(=C1CC)NC(CCl)=O)C</smiles> <smiles>C1=CC=C(C(=C1CC)NC(CCl)=O)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2-ethyl-6-methylaniline. Its functional parent is chloroacetic acid . It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic amide .


The molecule <smiles>[H+].CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C</smiles> is an organic cation obtained by protonation of alectinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alectinib.


The molecule <smiles>CNCCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a N(6)-methyl-L-lysinium(1+).