The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a N-hexacosenoylsphingosine-1-phosphocholine consisting of sphingosine as the sphingoid base acylated at the N atom by a (17Z)-hexacosenoyl group. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.


The molecule <smiles>CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5</smiles> is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a peptidomimetic, a hepatitis C protease inhibitor and an antiviral drug. It is an oligopeptide, a member of pyrazines, a cyclopentapyrrole and a member of cyclopropanes.


The molecule <smiles>ONc1ccc(cc1)S(=O)(=O)Nc1ccccn1</smiles> <smiles>ONc1ccc(cc1)S(=O)(=O)Nc1ccccn1</smiles> is A pyridine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has the role of drug metabolite . It has the role of allergen . Its functional parent is sulfanilamide .  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#19. It derives from an oscr#19. It is a conjugate acid of an oscr#19-CoA(4-).


The molecule <smiles>C[C@@]12CC[C@H]([C@]([C@H]1CCC(=C)[C@H]2CC3=C(C(=CC(=C3)Br)Br)O)(C)CCC(C(C)(C)Br)Cl)Br</smiles> is a dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 4-bromo-3-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a carbobicyclic compound, a dibromophenol and an organochlorine compound.


The molecule <smiles>CC(C)C(C(=O)O)NC</smiles> is an N-methylamino acid that is the N-methyl derivative of valine. It is a valine derivative and a N-methyl-amino acid.


The molecule <smiles>CC(C)C1=CC=C(C)CC1</smiles> <smiles>CC(C)C1=CC=C(C)CC1</smiles> is one of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the  double bonds are at the 1- and 3-positions of the p-menthane skeleton. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as monoterpene  . It is also related to or classified as cyclohexadiene  .


The molecule <smiles>C(CC(=O)O)[C@@H](C=O)N</smiles> is a 5-oxo monocarboxylic acid that is 5-oxopentanoic acid substituted by an amino group at position 4 (the 4S-stereoisomer). It has a role as an Escherichia coli metabolite. It is a gamma-amino acid, a 5-oxo monocarboxylic acid and a glutamic semialdehyde. It derives from a valeric acid. It is a conjugate acid of a (S)-4-amino-5-oxopentanoate. It is a tautomer of a (S)-4-amino-5-oxopentanoic acid zwitterion.


The molecule <smiles>O=Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1</smiles> <smiles>O=Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1</smiles> is A pyrimidine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has the role of drug metabolite . It has the role of allergen . Its functional parent is sulfanilamide . It is also related to or classified as sulfonamide  . It is also related to or classified as nitroso compound , pyrimidines .


The molecule <smiles>CCC(CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C</smiles> is a synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches. It has a role as a sympatholytic agent, a vasoconstrictor agent and a serotonergic antagonist. It is an ergot alkaloid and a monocarboxylic acid amide. It derives from a hydride of an ergoline.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA.


The molecule <smiles>CC1=CC2=C(C(=C1)O)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O</smiles> is a member of the class of tetraphenes that is tetraphene-7,12-dione substituted by hydroxy groups at positions 1 and 8 and a methyl group at position 3. It has a role as a bacterial metabolite. It is a member of tetraphenes, a member of phenols and a member of p-quinones.


The molecule <smiles>ONc1ccc(cc1)S(=O)(=O)Nc1ncccn1</smiles> <smiles>ONc1ccc(cc1)S(=O)(=O)Nc1ncccn1</smiles> is A pyrimidine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has the role of drug metabolite . Its functional parent is sulfanilamide . It is also related to or classified as sulfonamide  . It is also related to or classified as pyrimidines .


The molecule <smiles>CC(C)C1=C(C2=C(C=C1)[C@]3(CCC(=O)C([C@@H]3CC2)(C)C)C)O</smiles> is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3 and 14 respectively by oxo and hydroxy groups. It is found in Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a member of phenols, a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C/C=C\\C=C\\C(CCCCCC(=O)[O-])OO)OO</smiles> is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> is an N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component. It is also related to or classified as N(4)-glycosyl-L-asparagine , glucosaminylamine .


The molecule <smiles>CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@H](C)CCCOC(=O)C</smiles> is a sesquiterpene lactone that is (3aS,4R,7aR)-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one with a methylidene at position C-3, a hydroxy at C-4, a methyl at C-6, and a (2S)-5-(acetyloxy)pentan-2-yl group at position C-5. A natural product found in Inula britannica var chinensis and Inula japonica. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpene lactone, an acetate ester and an organic heterobicyclic compound.


The molecule <smiles>CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)cc1C</smiles> <smiles>CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)cc1C</smiles> is an imidazopyridine consisting of 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine having 4-(dimethylamino)-3-methylbenzyl, diphenylacetyl and carboxy and groups at positions 1, 5 and 6 respectively. It has the role of vasoconstrictor agent . It has the role of endothelin receptor antagonist . It has the role of angiotensin receptor antagonist . It is also related to or classified as imidazopyridine .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of all-trans-octaprenyl diphosphate arising from deprotonation of all three diphosphate OH groups; major species at pH 7.3. It is also related to or classified as all-trans-polyprenyl diphosphate(3-) .


The molecule <smiles>C=1OC(=CC1)[C@]2(OC(N(C2)C(C(Cl)Cl)=O)(C)C)[H]</smiles> <smiles>C=1OC(=CC1)[C@]2(OC(N(C2)C(C(Cl)Cl)=O)(C)C)[H]</smiles> is A 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone that has (S)-configuration. It is also related to or classified as 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone  .


The molecule <smiles>ClCC(=O)C1=C(N(C=2C=C([N+]([O-])=O)C=CC2)C(=C1)C)C</smiles> <smiles>ClCC(=O)C1=C(N(C=2C=C([N+]([O-])=O)C=CC2)C(=C1)C)C</smiles> is 2-Chloro-1-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]ethan-1-one. It has the role of anticoronaviral agent . It is also related to or classified as pyrroles .


The molecule <smiles>CC1=CC2=NNN=C2C=C1</smiles> is a member of the class of benzotriazoles that is 1H-benzotriazole substituted by a methyl group at position 5. It has a role as a xenobiotic and an environmental contaminant.


The molecule <smiles>CCOc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> <smiles>CCOc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> is A purine 2'-deoxyribonucleoside having O(6)-ethylguanine as the nucleobase. It is also related to or classified as purine 2'-deoxyribonucleoside  .


The molecule <smiles>CSCCCCCCC/C=N/O</smiles> is a 8-(methylsulfanyl)octanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and an 8-(methylsulfanyl)octanal oxime.


The molecule <smiles>OC(C(O)=O)C(=O)C(O)=O</smiles> <smiles>OC(C(O)=O)C(=O)C(O)=O</smiles> is 2-hydroxy-3-oxosuccinic acid. Its functional parent is succinic acid . It is a conjugate acid of 2-hydroxy-3-oxosuccinate(2-) . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as oxo dicarboxylic acid , C4-dicarboxylic acid .


The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@]([C@H](OC(=O)[C@@H](C(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)[C@@H](C)O)(C)O)C</smiles> is a macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a novapikromycin(1+).


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is A decaprenyl diphosphate having (E)-stereochemistry exclusively in the double bonds. It is a conjugate acid of all-trans-decaprenyl diphosphate(3-) . It is also related to or classified as decaprenyl diphosphate  . It is also related to or classified as all-trans-polyprenyl diphosphate .


The molecule <smiles>[63Cu]</smiles> <smiles>[63Cu]</smiles> is the stable isotope of copper with relative atomic mass 62.929601, 69.2 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as copper(0)  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC)CO)O)OP(=O)(O)OC(CO)CO)O)O)O</smiles> is a methyl glycoside that consists of methyl 3-(2-glycerylphospho)-beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. The core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen functionalized with a phosphoglycerol side chain. It is a beta-D-galactoside, a disaccharide derivative and a methyl glycoside.


The molecule <smiles>C1=CC(=CN=C1)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids. It has a role as a human xenobiotic metabolite. It is a member of pyridines and a monocarboxylic acid.


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


The molecule <smiles>C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)[C@@H](C)O</smiles> is meropenem in which the one of the two methyl groups attached to the amide nitrogen is replaced by hydrogen while the other is replaced by a 3-carboxyphenyl group. The sodium salt is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It has a role as an antibacterial drug. It is a carbapenemcarboxylic acid and a pyrrolidinecarboxamide. It is a conjugate acid of an ertapenem(1-).


The molecule <smiles>NCCCCCCOP(O)(=O)O[C@@H]1[C@@H](COP(O)(=O)Oc2ccc(C[C@H](N)C(O)=O)cc2)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>NCCCCCCOP(O)(=O)O[C@@H]1[C@@H](COP(O)(=O)Oc2ccc(C[C@H](N)C(O)=O)cc2)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an L-tyrosine derivative having a 3'-O-{[(6-aminohexyl)oxy](hydroxy)phosphoryl}uridine phosphate attached to the phenolic hydroxy group via a phosphoester linkage. It is also related to or classified as L-tyrosine derivative , uridine bisphosphate .


The molecule <smiles>OC(C=C)(C)C</smiles> <smiles>OC(C=C)(C)C</smiles> is A tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3. It has the role of pheromone . It has the role of fragrance . It has the role of animal metabolite . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as olefinic compound .


The molecule <smiles>CCCCC(C)/C=C/C(=O)NC1=C[C@@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O</smiles> is an epoxide isolated from Streptomyces sp. E-1625. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and antibiotic. It has a role as an anti-inflammatory agent, an antimicrobial agent, an EC 3.4.22.36 (caspase-1) inhibitor and a bacterial metabolite. It is a cyclic ketone, an enol, an epoxide, a tertiary alcohol and a monocarboxylic acid amide.


The molecule <smiles>CCCCCC/C=C\\CCOS(=O)(=O)O</smiles> is a sulfuric ester of (3Z)-dec-3-en-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-dec-3-en-1-yl sulfate.


The molecule <smiles>CCC(C)NC</smiles> is a secondary aliphatic amine that is sec-butylamine substituted by a methyl group at the N atom. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a sec-butylamine.


The molecule <smiles>OC[C@@H](O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>OC[C@@H](O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O</smiles> is A carbohydrate acid which is the 2-(6-phosphono-alpha-D-mannoside) of D-glyceric acid. Its functional parent is 2-(alpha-D-mannosyl)-D-glyceric acid . It is a conjugate acid of 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate . It is also related to or classified as monocarboxylic acid , carbohydrate acid derivative .


The molecule <smiles>C[C@@H]1C(=O)C[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C</smiles> is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a keto group is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound, a 5-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11-oxopentalenate.


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid taurine conjugate derived from 7-oxodeoxycholic acid. It is a bile acid taurine conjugate, a 3alpha-hydroxy steroid, a 7-oxo steroid, a 12alpha-hydroxy steroid and a monocarboxylic acid amide. It derives from a taurodeoxycholic acid. It is a conjugate acid of a 7-oxotaurodeoxycholate.


The molecule <smiles>COC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OC(=C2)C3=CC=CC=C3Cl)C(F)(F)F)N4CCOCC4</smiles> <smiles>COC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OC(=C2)C3=CC=CC=C3Cl)C(F)(F)F)N4CCOCC4</smiles> is 5-[[[5-(2-chlorophenyl)-2-(trifluoromethyl)-3-furanyl]-oxomethyl]amino]-2-(4-morpholinyl)benzoic acid methyl ester. It is also related to or classified as furans , aromatic amide .


The molecule <smiles>CCOC(=O)C[C@H](C1=CC=C(C=C1)O)NC(=O)[C@@H](CC2=C(NC3=CC=CC=C32)Br)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C/C(=C/[C@H](C)C[C@H](C)O)/C</smiles> is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a depsipeptide, a member of indoles, an organobromine compound and an ethyl ester.


The molecule <smiles>[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12</smiles> <smiles>[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12</smiles> is an organic sodium salt that is the disodium salt of 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydroxanthen-9-yl)benzoic acid. It has the role of fluorescent dye . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin substituted by a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] residue at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a quercetin O-glucoside, a cinnamate ester and a disaccharide derivative. It derives from a trans-4-coumaric acid.


The molecule <smiles>S1C(NC(=O)/C=C/C=2SC=CC2)=C(C(C3=CC=CC=C3)=C1)C(=O)O</smiles> <smiles>S1C(NC(=O)/C=C/C=2SC=CC2)=C(C(C3=CC=CC=C3)=C1)C(=O)O</smiles> is (E)-4-Phenyl-2-(3-(thiophen-2-yl)acrylamido)thiophene-3-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as thiophenecarboxylic acid .


The molecule <smiles>COC1=CC(=C(C=C1)OC)C(CNC(=O)C[NH3+])O</smiles> is an ammonium ion resulting from the protonation of the primary amino group of midodrine. It is a conjugate acid of a midodrine.


The molecule <smiles>NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> <smiles>NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> is A tripeptide consisting of three tyrosine residues each of which is substituted at the 3- and 5-positions by iodine. It is also related to or classified as organoiodine compound  . It is also related to or classified as tripeptide  .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N=C(NC2=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of two of the the three diphosphate OH groups of guanosine 5'-diphosphate. It is a conjugate base of a GDP. It is a conjugate acid of a GDP(3-).


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3OC(C)(C)C=Cc3cc21</smiles> <smiles>[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3OC(C)(C)C=Cc3cc21</smiles> is A benzofuropyranochromene that is 3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene substituted at positions 7a and 10 by hydroxy groups and at position 3 by a gem-dimethyl group. It has the role of phytoalexin . It is also related to or classified as benzofuropyranochromene .


The molecule <smiles>COC(CNC(=O)N)C[Hg]Cl</smiles> is urea in which one of the hydrogens is substituted by a 3-chloromercury-2-methoxyprop-1-yl group. It was formerly used as a diuretic, but more potent and less toxic drugs are now available. Its radiolabelled ((197)Hg, (203)Hg) forms were used in diagnostic aids in renal imaging and brain scans. It has a role as a diuretic and a diagnostic agent. It is an organomercury compound and a member of ureas.


The molecule <smiles>CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1</smiles> <smiles>CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1</smiles> is A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Disc and Nle-NMeBn residues coupled in sequence. It is also related to or classified as tetrapeptide  .


The molecule <smiles>C([C@H](C(=O)C(=O)[O-])O)O</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of (R)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-3,4-dihydroxy-2-oxobutanoic acid. It is an enantiomer of a (S)-3,4-dihydroxy-2-oxobutanoate.


The molecule <smiles>OCCN(CCO)CCO</smiles> <smiles>OCCN(CCO)CCO</smiles> is A tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group. It has the role of surfactant . It has the role of buffer . Its functional parent is triethylamine . It is also related to or classified as amino alcohol , triol , tertiary amino compound .


The molecule <smiles>[H]C(=O)C(O)C(O)=O</smiles> <smiles>[H]C(=O)C(O)C(O)=O</smiles> is 2-hydroxy-3-oxopropanoic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is propionic acid . It is a conjugate acid of 2-hydroxy-3-oxopropanoate . It is also related to or classified as aldehyde  . It is also related to or classified as 3-oxo monocarboxylic acid , 2-hydroxy monocarboxylic acid .


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


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CO)C(=O)O</smiles> is the L-stereoisomer of N-(2,4-dinitrophenyl)serine, an L-serine derivative having a 2,4-dinitrophenyl) substituent on nitrogen. It is a C-nitro compound and a L-serine derivative. It contains a hydroxymethyl group.


The molecule <smiles>OC[C@@H](O)CS(O)(=O)=O</smiles> <smiles>OC[C@@H](O)CS(O)(=O)=O</smiles> is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of (2S)-propane-1,2-diol by a sulfonic acid group. It is a conjugate acid of (2R)-3-sulfopropanediol(1-) . It is also related to or classified as 3-sulfopropanediol  .


The molecule <smiles>CC(CCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)[O-])O)O</smiles> is a thromboxane anion that is the conjugate base of 19-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a thromboxane A2(1-). It is a conjugate base of a 19-hydroxythromboxane A2.


The molecule <smiles>[H+].[H+].CC1=C2C=C(C=CC2=C3C=CC(=CC3=[N+]1CCCNCCNCCC[N+]4=C5C=C(C=CC5=C6C=CC(=CC6=C4C7=CC=CC=C7)N)N)N)N.[Cl-].[Cl-].[Cl-].[Cl-]</smiles> is a hydrochloride. It has a role as an intercalator and a fluorochrome. It contains an ethidium homodimer tetracation. It derives from an ethidium.


The molecule <smiles>CC1=CC(=CC(=C1)C(=O)N2CC(=O)NC3=CC=CC=C32)C</smiles> <smiles>CC1=CC(=CC(=C1)C(=O)N2CC(=O)NC3=CC=CC=C32)C</smiles> is 4-[(3,5-dimethylphenyl)-oxomethyl]-1,3-dihydroquinoxalin-2-one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen 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)C(=O)C4=CC=CC=C4)O</smiles> is an acyl-CoA(4-) that is the tetraanion of phenylglyoxylyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a phenylglyoxylyl-CoA.


The molecule <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1</smiles> <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1</smiles> is A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NMeBn residues coupled in sequence. It is also related to or classified as tetrapeptide  .


The molecule <smiles>C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O</smiles> is the methanesulfonic acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the mesylate and the tartrate salts are used for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic and a vasoconstrictor agent. It contains a dihydroergotamine.


The molecule <smiles>Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2cc3ccc(cc3[nH]2)C(O)=O)c1</smiles> <smiles>Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2cc3ccc(cc3[nH]2)C(O)=O)c1</smiles> is Indo-1 dye. It has the role of fluorochrome . It is also related to or classified as indoles .


The molecule <smiles>S(S(O)(=O)=O)C[C@H](N)C(=O)N(C(=O)CC[C@H](N)C(O)=O)CC(O)=O</smiles> <smiles>S(S(O)(=O)=O)C[C@H](N)C(=O)N(C(=O)CC[C@H](N)C(O)=O)CC(O)=O</smiles> is glutathione sulfonate. It is also related to or classified as S-substituted glutathione  . It is also related to or classified as tripeptide  . It is also related to or classified as L-cysteine derivative .


The molecule <smiles>C1=C(C=C(C(=C1I)O)I)CC(=O)C(=O)O</smiles> is a derivative of pyruvic acid carrying a 3,5-diiodo-4-hydroxyphenyl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a (3,5-diiodo-4-oxidophenyl)pyruvate(2-).


The molecule <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCc1ccccc1</smiles> <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCc1ccccc1</smiles> is A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NHCH2Ph residues coupled in sequence. It is also related to or classified as tetrapeptide  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)O)O)O[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)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)CO)O)O)O)O)O)O</smiles> is a branched mannooligosaccharide comprised of nine alpha-D-mannose residues configured as shown in the diagram. It has a role as an epitope. It is a mannooligosaccharide and a nonasaccharide.


The molecule <smiles>CCCCCCCC/C=C\\CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-tetradecenoyl-L-carnitine in which the acyl group is specified as (5Z)-tetradecenoyl. It has a role as a human metabolite. It derives from a cis-tetradec-5-enoic acid.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H](C(=O)CO)O)O)O)O</smiles> is a CDP-sugar having D-ribulose as the sugar component with the CDP moiety attached at position 5. It is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a D-ribulose. It is a conjugate acid of a CDP-D-ribulose(2-).


The molecule <smiles>N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> is 3,5-Diiodotyrosyl-3,5-diiodotyrosine in which each tyrosine residue has L-configuration. It is also related to or classified as 3,5-diiodotyrosyl-3,5-diiodotyrosine  .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group and the GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is pentacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been identified in the roots of Rhodiola imbricata. It has a role as a plant metabolite. It derives from a hydride of a pentacosane.


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


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 17alpha-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-estradiol 3-glucosiduronate.


The molecule <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCCc1ccccc1</smiles> <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCCc1ccccc1</smiles> is A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NHCH2CH2Ph residues coupled in sequence. It is also related to or classified as tetrapeptide  .


The molecule <smiles>CC(=O)N[C@@H](CCCC=O)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of the carboxy group of N-acetyl-L-2-aminoadipic semialdehyde; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid semialdehyde.


The molecule <smiles>N#N</smiles> is an elemental molecule consisting of two trivalently-bonded nitrogen atoms. It has a role as a member of food packaging gas and a food propellant. It is a diatomic nitrogen, a gas molecular entity and an elemental molecule. It is a conjugate base of a diazynium.


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


The molecule <smiles>CC(C)(C(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups. It has a role as a fatty acid synthesis inhibitor.


The molecule <smiles>NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> <smiles>NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> is A dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen and with each tyrosine residue being substituted at the 3- and 5-positions by iodine. Its functional parent is tyrosine . It is also related to or classified as organoiodine compound  . It is also related to or classified as dipeptide  .


The molecule <smiles>[95Mo]</smiles> <smiles>[95Mo]</smiles> is the stable isotope of molybdenum with relative atomic mass 94.905842, 15.9 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as molybdenum atom  .


The molecule <smiles>CCC(C)COC(=O)C</smiles> is the acetate ester of 2-methylbutan-1-ol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 2-methylbutan-1-ol.


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


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


The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A branched trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted to the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively. Its functional parent is alpha-L-fucose . Its functional parent is alpha-(1->3)-galactobiose . It is also related to or classified as trisaccharide .


The molecule <smiles>C(CC(C(=O)[O-])N)CNC(=O)N</smiles> is an alpha-amino acid anion that is the conjugate base of citrulline, obtained by deprotonation of the carboxy group. It is a conjugate base of a citrulline.


The molecule <smiles>C=1C(=CC=C(C1)O)C[C@@H](C(=O)N[C@H](C(O)=O)CC=2C=CC(=CC2)O)N</smiles> <smiles>C=1C(=CC=C(C1)O)C[C@@H](C(=O)N[C@H](C(O)=O)CC=2C=CC(=CC2)O)N</smiles> is tyrosyltyrosine in which each tyrosine residue has L-configuration. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as tyrosyltyrosine  .


The molecule <smiles>[139La]</smiles> <smiles>[139La]</smiles> is the stable isotope of lanthanum with relative atomic mass 138.906348, 99.9 atom percent natural abundance and nuclear spin 7/2. It is also related to or classified as lanthanum atom  .


The molecule <smiles>C(CC=O)CNCCCN</smiles> is the N-(3-aminopropyl) derivative of 4-aminobutanal. It is a primary aliphatic amine, a secondary aliphatic amine and an alpha-CH2-containing aldehyde. It is a conjugate base of a N-(3-ammoniopropyl)-4-ammoniobutanal.


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)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O</smiles> is a mannopentaose comprised of alpha-D-mannose and beta-D-mannose residues linked (1->6), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues, while to the beta-D-mannose residue is (1->3)-linked a fourth alpha-D-mannose. It has a role as an epitope.


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


The molecule <smiles>COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is an anthocyanin cation that is the 3-O-beta-D-glucoside of peonidin (methylcyanidin). It has a role as an antioxidant and a plant metabolite. It is an anthocyanin cation, a beta-D-glucoside and a monosaccharide derivative. It derives from a peonidin. It is a conjugate acid of a peonidin 3-O-beta-D-glucoside betaine.


The molecule <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NCCc1ccccc1</smiles> <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NCCc1ccccc1</smiles> is A synthetic tetrapeptide comprising Ac-Cha, Arg, Tic and  Nle-NHCH2CH2Ph residues coupled in sequence. It is also related to or classified as tetrapeptide  .


The molecule <smiles>C=1C2=C(C=CC1)C=C(C(=C2)C(N/N=C/C=3C=C(C(=CC3)O)O)=O)O</smiles> <smiles>C=1C2=C(C=CC1)C=C(C(=C2)C(N/N=C/C=3C=C(C(=CC3)O)O)=O)O</smiles> is A carbohydrazide resulting from the formal condensation of the hydrazone moiety of 3,4-dihydroxybenzaldehyde hydrazone with the carboxy group of 3-hydroxy-2-naphthoic acid. It is a cell-permeable, reversible noncompetitive inhibitor of the GTPase activity of dynamin 1 and 2 and Drp1 (mitochondrial), while exhibiting no significant effect against two other small GTPases, MxA and Cdc42. It has the role of EC 3.6.5.5 (dynamin GTPase) inhibitor . Its functional parent is 3-Hydroxy-2-naphthoate .  It is also related to or classified as catechols  . It is also related to or classified as hydrazide  . It is also related to or classified as hydrazone  . It is also related to or classified as naphthols .


The molecule <smiles>C1=CC=C(C=C1)/C(=N/O)/N</smiles> is a member of the class of amidoximes obtained by formal condensation of the carbonyl group of benzamide with hydroxylamine. It has a role as a genotoxin, a bacterial metabolite and a mammalian metabolite. It derives from a benzamide.


The molecule <smiles>C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F</smiles> is a member of the class of quinolines carrying two chloro substituents at positions 5 and 7 together with a 4-fluorophenoxy substituent at position 4. A fungicide used mainly to control powdery mildew in cereals. It has a role as an antifungal agrochemical. It is an aromatic ether, a member of quinolines, an organochlorine compound and a member of monofluorobenzenes.


The molecule <smiles>O([C@H]1[C@H](O)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(O)=C(O)C=C4)C1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O([C@H]1[C@H](O)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(O)=C(O)C=C4)C1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Rhamnetin 3-laminaribioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride where the acyl group is oleoyl. It has a role as a plant metabolite. It is a 1-acylglycerol 18:1 and a monooleoylglycerol. It derives from an oleic acid.


The molecule <smiles>COC(=O)C1=CC=CC=C1N</smiles> is a benzoate ester that is the methyl ester of anthranilic acid. It has a role as a metabolite and a flavouring agent. It derives from an anthranilic acid.


The molecule <smiles>CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of mycophenolic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid, a gamma-lactone, a member of phenols and a carboxylic ester. It derives from a mycophenolic acid and a beta-D-glucuronic acid. It is a conjugate acid of a mycophenolic acid O-acyl-glucuronide(1-).


The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> is (2S,3R)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O</smiles> <smiles>CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O</smiles> is 7''-O-phosphohygromycin B.   It is also related to or classified as ortho ester  . It is also related to or classified as hygromycin , aminoglycoside phosphate .


The molecule <smiles>CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O</smiles> is a L-glutamic acid derivative. It has a role as an Escherichia coli metabolite. It derives from a L-gamma-glutamyl phosphate. It is a conjugate acid of a N-acetyl-L-gamma-glutamyl phosphate(3-).


The molecule <smiles>C(CCCC/C=C/C(=O)NCC(=O)O)CCCCC=C(Br)Br</smiles> is an enamide obtained by the formal condensation of the amino group of glycine with the carboxy group of 14,14-dibromotetradeca-2,13-dienoic acid (the 2E stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a monocarboxylic acid, an enamide, an organobromine compound, a N-acylglycine and a fatty amide.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OCC(CO)O</smiles> is a phosphatidylglycerol (18:3/16:0) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectoively. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid.


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


The molecule <smiles>O([C@H]1[C@H]([C@]2([C@@]([C@@]3([C@](CC2)([C@@]4(C(=C[C@@H]3O)C([C@H](O[C@@H]5OC[C@@H](O)[C@H](O)C5O)CC4)(C)C)[H])C)[H])(C1)C)C)C(CCC=C(C)C)C)[C@@H]6O[C@H]([C@@H](OC(=O)C)[C@H](O)[C@@H]6O)CO</smiles> <smiles>O([C@H]1[C@H]([C@]2([C@@]([C@@]3([C@](CC2)([C@@]4(C(=C[C@@H]3O)C([C@H](O[C@@H]5OC[C@@H](O)[C@H](O)C5O)CC4)(C)C)[H])C)[H])(C1)C)C)C(CCC=C(C)C)C)[C@@H]6O[C@H]([C@@H](OC(=O)C)[C@H](O)[C@@H]6O)CO</smiles> is Hebevinoside XII.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>CN(C)C(=S)SSC(=S)N(C)C</smiles> is an organic disulfide that results from the formal oxidative dimerisation of N,N-dimethyldithiocarbamic acid. It is widely used as a fungicidal seed treatment. It has a role as an antibacterial drug, an antiseptic drug and an antifungal agrochemical. It contains a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.


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)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)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O</smiles> is a linear amino pentasaccharide comprising three N-acetyl-beta-D-glucosamine residues, connected via beta-D-galactose residues in (1->3), (1->4), (1->3) and (1->3) linkages respectively. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CN(C[C@H]1[C@@H]([C@@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC</smiles> <smiles>CN(C[C@H]1[C@@H]([C@@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC</smiles> is N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(N)C(N)CCCCCC([O-])=O</smiles> <smiles>CC(N)C(N)CCCCCC([O-])=O</smiles> is 7,8-diaminononanoate. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is nonanoate . It is also related to or classified as amino-acid anion .


The molecule <smiles>C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-chlorothiophene-2-carboxylic acid with the amino group of 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one. An anticoagulant used for prophylaxis of venous thromboembolism in patients with knee or hip replacement surgery. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a member of thiophenes, an organochlorine compound, an oxazolidinone, a member of morpholines, a lactam, an aromatic amide and a monocarboxylic acid amide.


The molecule <smiles>OCCCc1cccc(c1)C(F)(F)F</smiles> <smiles>OCCCc1cccc(c1)C(F)(F)F</smiles> is an organofluorine compound that is 3-phenylpropan-1-ol bearing a trifluoromethyl group at position 3 on the phenyl ring. It is also related to or classified as propan-1-ols  . It is also related to or classified as organofluorine compound  .


The molecule <smiles>[Na+].[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[Na+].[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is the organic sodium salt of prednisolone succinate. It has the role of anti-inflammatory drug . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1=CC2=C(C=C1Cl)NC=C2C[C@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-D-tryptophan; major species at pH 7.3. It is a tautomer of a 6-chloro-D-tryptophan.


The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(Z-4 coumaryl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a cyanidin cation and a cis-4-coumaric acid.


The molecule <smiles>C=1C(=CC=C2C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)[O-]</smiles> <smiles>C=1C(=CC=C2C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>OC1C=Cc2c(O)cc(nc2C1O)C(O)=O</smiles> <smiles>OC1C=Cc2c(O)cc(nc2C1O)C(O)=O</smiles> is the 7,8-dihydro-7,8-dihydroxy derivative of kynurenic acid. Its functional parent is kynurenic acid . It is a conjugate acid of 7,8-dihydro-7,8-dihydroxykynurenate . It is also related to or classified as quinolinemonocarboxylic acid .


The molecule <smiles>CC(=CCOC(C)(C)[C@@H]1[C@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C(C5)C7=CC=CC=C7N6)C)O)C)O)C</smiles> is an organic heteroheptacyclic compound isolated from Albophoma yamanashiensis and has been shown to exhibit inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heteroheptacyclic compound, an epoxide, an organonitrogen heterocyclic compound, a secondary amino compound, a secondary alcohol and a tertiary alcohol.


The molecule <smiles>CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3O)O)O</smiles> is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. It is a natural dye isolated from the insect species Kermes ilices. It has a role as an animal metabolite and a dye. It is a tetrahydroxyanthraquinone and a monocarboxylic acid. It is a conjugate acid of a kermesate.


The molecule <smiles>NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O</smiles> <smiles>NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O</smiles> is A kanamycin that is kanamycin B lacking the 3- and 4-hydroxy groups on the 2,6-diaminosugar ring. It has the role of antibacterial agent . It has the role of protein synthesis inhibitor . Its functional parent is kanamycin B . It is also related to or classified as kanamycins .


The molecule <smiles>[O-]C(=O)CCCCC=O</smiles> <smiles>[O-]C(=O)CCCCC=O</smiles> is A straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group. Its functional parent is hexanoate .    It is also related to or classified as omega-oxo fatty acid anion  . It is also related to or classified as 6-oxo monocarboxylic acid anion , straight-chain fatty acid anion , aldehydic acid anion .


The molecule <smiles>C1=C(NC=N1)CO</smiles> is a member of the class of imidazoles that is 1H-imidazole substituted by a hydroxymethyl group at position 4. It is a primary alcohol and a member of imidazoles.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol where arachidonoyl forms the 1-acyl group. It is a 1-acyl-sn-glycerol and a 1-arachidonoylglycerol. It is an enantiomer of a 3-arachidonoyl-sn-glycerol.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O</smiles> is a 1-acyl-sn-glycerophosphoserine in which the acyl group is specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-sn-glycero-3-phosphoserine(1-).


The molecule <smiles>C1C(=O)[C@H]([C@H]([C@@H]([C@@]1(COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-epi-5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-epi-5-epi-valiolone 7-phosphate.


The molecule <smiles>CCCCCCCCCCCCCC(O)CC(=O)OC</smiles> <smiles>CCCCCCCCCCCCCC(O)CC(=O)OC</smiles> is A  fatty acid methyl ester of 3-hydroxypalmitic acid. Its functional parent is 3-hydroxypalmitic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC1(C=CC2=C(O1)C=CC3=C2NC(=C3C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4)C(C)(C)C=C)C</smiles> is a pyranoindole that is notoamide S in which the phenolic hydrosy group at position 6 of the indole moiety has formal addition to the 3-methylbut-2-en-1-yl group at postion 7 of the indole moiety to give the corresponding 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indole derivative. Isolated from a mussel-derived Aspergillus species. It has a role as a mycotoxin. It is a dipeptide, a pyrrolopyrazine, a notoamide and a pyranoindole. It derives from a notoamide S.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-7-hydroxyhept-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-hydroxy fatty acid ascaroside. It derives from a (2E)-7-hydroxyhept-2-enoic acid. It is a conjugate acid of an oscr#7(1-).


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(O)=C(OC)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(O)=C(OC)C=C4)CO</smiles> is 8-Hydroxyluteolin 4'-methyl ether 8-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Nc1ccc2ccccc2c1</smiles> <smiles>Nc1ccc2ccccc2c1</smiles> is A naphthylamine carrying the amino group at position 2. It has the role of carcinogenic agent . It is also related to or classified as naphthylamine  .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O</smiles> is a phosphosphingolipid that consists of sphingosine having a phospho group attached at position 1 It has a role as a vasodilator agent, a sphingosine-1-phosphate receptor agonist, a signalling molecule, a T-cell proliferation inhibitor and a mouse metabolite. It derives from a sphingosine. It is a conjugate acid of a sphingosine 1-phosphate(1-).


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA.


The molecule <smiles>CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C</smiles> is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,8aR-enantiomer). It is a delta-cadinene and a cadinene. It is an enantiomer of a (-)-delta-cadinene.


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


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H](CCC(=O)[O-])O)O</smiles> is a 2-hydroxyglutaryl-CoA(5-) that results from the removal of all five protons from the phosphate and carboxylic acid groups of (R)-2-hydroxyglutaryl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxyglutaryl-CoA.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C=C4C(=CC(=O)C=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3,3',5-tri-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3,3',5-tri-O-glucoside.


The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@@H](CC1)C(C)(C)O)/C</smiles> is a germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It has a role as a plant metabolite and a volatile oil component. It is a germacrane sesquiterpenoid and a tertiary alcohol.


The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/CO)/C)(CCCC2(C)C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at C-7 and C-13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 atom. It is a labdane diterpenoid, a primary alcohol and a member of octahydronaphthalenes.


The molecule <smiles>C=1(C(=CC=C2C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)[O-])OC</smiles> <smiles>C=1(C(=CC=C2C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)[O-])OC</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC1=C(C(=CC=C1)C(=O)[O-])C</smiles> is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 3. It derives from a benzoate. It is a conjugate base of a 2,3-dimethylbenzoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)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 tetradecanoyl, hexadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a TG(14:0/16:0/18:1).


The molecule <smiles>C1=2C(O[C@@H](CC1=O)C3=CC=C(C=C3)OC)=CC(=C(C2O)O)OC</smiles> <smiles>C1=2C(O[C@@H](CC1=O)C3=CC=C(C=C3)OC)=CC(=C(C2O)O)OC</smiles> is (2S)-carthamidin-4',7-dimethyl ether. It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as dimethoxyflavanone , dihydroxyflavanone .


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


The molecule <smiles>CC(=O)NCCC1=CN=CN1</smiles> is a member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function. It has a role as a human metabolite. It is a member of acetamides and a member of imidazoles. It derives from a histamine.


The molecule <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is dianion of 13(2)-carboxypyropheophorbide a arising from deprotonation of both carboxylic acid functions. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>OC([C@H](CSCCNC(C)=O)N)=O</smiles> <smiles>OC([C@H](CSCCNC(C)=O)N)=O</smiles> is an L-cysteine thioether resulting from the formal condensation of the carboxy group of acetic acid with the amino group of L-thialysine. Its functional parent is L-thialysine . It is also related to or classified as acetamides , L-cysteine thioether .


The molecule <smiles>[H+].C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.O.[Cl-]</smiles> is the hydrochloride hydrate salt of ziprasidone. It is a hydrochloride and a hydrate. It contains a ziprasidone.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O</smiles> is a non-proteinogenic L-amino acid that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CC(C)NC(=O)N(C[C@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C3CCCC3</smiles> <smiles>CC(C)NC(=O)N(C[C@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C3CCCC3</smiles> is 1-[[(2R,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-1-cyclopentyl-3-propan-2-ylurea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O)N</smiles> is a nucleotide-aldonic acid, a monophosphoglyceric acid and a tetronic acid derivative. It is a conjugate acid of a 3-ADP-glycerate(3-).


The molecule <smiles>CC(=CCNC1=C2C(=NC(=S)N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C</smiles> is a nucleoside analogue in which an adenosine residue has been modified by substitution at C-2 by a mercapto (sulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It is a nucleoside analogue and an aryl thiol. It derives from an adenosine.


The molecule <smiles>CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl.Cl</smiles> is a hydrochloride salt prepared from anileridine and two molar equivalents of hydrogen chloride. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It contains a 1-(5-isoquinolinesulfonyl)-2-methylpiperazine(2+).


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](O)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](O)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C</smiles> is Coumermycin D.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC</smiles> is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an avicide. It derives from an isopropyl salicylate.


The molecule <smiles>C[C@H](CC[C@@H](C(C)C)OS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 24-sulfate. It is a conjugate base of a (24S)-hydroxycholesterol 24-sulfate.


The molecule <smiles>C[C@@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O</smiles> <smiles>C[C@@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O</smiles> is A 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1S,2R)-configuration. It is also related to or classified as 7,8-dihydrobiopterin  .


The molecule <smiles>C(=O)[O-].[Na+]</smiles> is an organic sodium salt which is the monosodium salt of formic acid. It has a role as a buffer and an astringent. It contains a formate.


The molecule <smiles>C=C(C(=O)[O-])OC1=CC=CC(=C1)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-[(1-carboxyvinyl)oxy]benzoic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1-carboxyvinyl)oxy]benzoic acid.


The molecule <smiles>C1=CC(=CC(=C1)O)CC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of m-tyramine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a m-tyramine.


The molecule <smiles>CCCCCCCCCC\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCC\C=C/CCCCCCCC([O-])=O</smiles> is A unsaturated fatty acid anion that is the conjugate base of gadoleic acid, formed by deprotonation of the carboxylic acid group.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as unsaturated fatty acid anion , icosanoid anion .


The molecule <smiles>OC(=O)c1cc(O)c2ccc(O)c(O)c2n1</smiles> <smiles>OC(=O)c1cc(O)c2ccc(O)c(O)c2n1</smiles> is A hydroxyquinoline that is kynurenic acid in which the hydrogens at positions 7 and 8 are replaced by hydroxy groups. Its functional parent is kynurenic acid . It is a conjugate acid of 7,8-dihydroxykynurenate . It is also related to or classified as quinolinemonocarboxylic acid , hydroxyquinoline .


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-39438. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,11Z)-octadecadienoyl-CoA.


The molecule <smiles>CC1=NC=C(C(=N1)N)COP(=O)(O)O</smiles> is an aminopyrimidine having the amino group at the 4-position together with methyl and phosphooxymethyl groups at the 2- and 5-positions respectively. It has a role as an Escherichia coli metabolite. It is a monoalkyl phosphate and an aminopyrimidine. It is a conjugate acid of a 4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-).


The molecule <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is pyropheophorbide a. It is a conjugate acid of pyropheophorbide a anion . It is also related to or classified as pheophorbide  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C</smiles> is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a member of oxolanes, a diol and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCC[NH3+])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)[O-])O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycoside that is beta-D-Gal-(1->4)-[beta-D-GalA(-)-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.


The molecule <smiles>C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N</smiles> is a member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A sympathomimetic agent , it is used in the treatment of hypotension. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Buddlenoid A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@H](O[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](O[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosyl alditol consisting of alpha-D-galactopyranose and D-galactitol residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is galactitol . Its functional parent is alpha-D-galactose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>S(O)(O)(=O)=O.[C@@H]1(O[C@H](O[C@H]2[C@@H]([C@H]([C@@H](C[C@@H]2N)NC([C@H](CN)O)=O)O[C@H]3OC[C@@]([C@@H]([C@H]3O)NC)(O)C)O)[C@H](O)[C@@H](O)[C@@H]1O)CN</smiles> <smiles>S(O)(O)(=O)=O.[C@@H]1(O[C@H](O[C@H]2[C@@H]([C@H]([C@@H](C[C@@H]2N)NC([C@H](CN)O)=O)O[C@H]3OC[C@@]([C@@H]([C@H]3O)NC)(O)C)O)[C@H](O)[C@@H](O)[C@@H]1O)CN</smiles> is isepamicin sulfate. Its functional parent is isepamicin . It is also related to or classified as aminoglycoside sulfate salt .


The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C(O)=O)C(O)=O</smiles> <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C(O)=O)C(O)=O</smiles> is A cephalosporin having an acetoxy group at the 3-position and a 5-carboxy-5-oxopentanamido group at the 7-position. It is a conjugate acid of (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-) . It is also related to or classified as cephalosporin  .


The molecule <smiles>CCC(C)[C@@H]1C(=O)N[C@@H](C(=O)N1)CC(=O)N</smiles> is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine substituted by an (aminocarbonyl)methyl group at position 3 and an isobutyl group at position 6. It is isolated from the fungus Cordyceps sinensis and exhibits significant cytotoxicity against L-929, A375 and HeLa cell lines. It has a role as a metabolite and an antineoplastic agent.


The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CO)(CCCC2(C)C)C</smiles> is a sesquiterpenoid primary alcohol, being methanol in which one of the methyl hydrogens is substituted by a 2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid, a primary alcohol, a member of octahydronaphthalenes and a homoallylic alcohol. It derives from a hydride of a drimane.


The molecule <smiles>OC(=O)C(=O)c1cc(O)cc(O)c1</smiles> <smiles>OC(=O)C(=O)c1cc(O)cc(O)c1</smiles> is A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a 3,5-dihydroxyphenyl group. Its functional parent is glyoxylic acid .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as resorcinols .


The molecule <smiles>C=1C(=CC=C2C1OC(=CC2=O)C3=CC(=C(C=C3)O)OC)[O-]</smiles> <smiles>C=1C(=CC=C2C1OC(=CC2=O)C3=CC(=C(C=C3)O)OC)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)CO</smiles> <smiles>CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)CO</smiles> is 4-[4-[(2S,3S)-1-acetyl-6-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C</smiles> <smiles>COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C</smiles> is A hydroxyisoflavone that is luteone in which the hydroxy group at position 7 is replaced by a methoxy group. It has the role of metabolite . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . Its functional parent is luteone . It is a conjugate acid of 7-O-methylluteone(1-) . It is also related to or classified as 7-methoxyisoflavones  . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>C1=CC2=C(C=C1O)NC=C2CC(C(=O)O)O</smiles> is 2-hydroxy monocarboxylic acid consisting of lactic acid having a 6-hydroxyindol-3-yl group at the 3-position. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(6-hydroxyindol-3-yl)lactate.


The molecule <smiles>CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCC=CCCCCCC</smiles> is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as hexadec-9-enoyl. It has a role as a Mycoplasma genitalium metabolite.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C(O)=O</smiles> is UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid. Its functional parent is UDP-alpha-D-mannuronic acid . It is a conjugate acid of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate . It is also related to or classified as UDP-sugar  .


The molecule <smiles>[N][O-]</smiles> <smiles>[N][O-]</smiles> is oxidonitrate(2.1-) (triplet). It is also related to or classified as nitrogen oxide , inorganic radical anion .


The molecule <smiles>CCCCN(CCCC(=O)O)N=O</smiles> is a nitrosamine that has butyl and 4-carboxybutyl substituents. It is the principal metabolite of the bladder carcinogen N-butyl-N-(4-hydroxybutyl)nitrosamine (BHBN-4). It has a role as a carcinogenic agent. It is a nitrosamine and a monocarboxylic acid. It derives from a N-butyl-N-(4-hydroxybutyl)nitrosamine.


The molecule <smiles>C[C@H](CCCCC(=O)O)O</smiles> is a 6-hydroxyheptanoic acid that has R configuration at the chiral centre. It is an enantiomer of a (6S)-6-hydroxyheptanoic acid.


The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1</smiles> is A folic acid derivative acted upon by dihydrofolate reductase to produce tetrahydrofolic acid. It interacts with bacteria during cell division and is targeted by various drugs to prevent nucleic acid synthesis. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of dihydrofolate(2-) . It is also related to or classified as dihydrofolic acids .


The molecule <smiles>O=C1C=2C=NC(=CC2C(=CN1C)C=3C=C(OC)C(=C(OC)C3)CN4CCC(CN5CCC6(CN(C7=CC=C8C(=C7)C(=O)N(C8)C9C(=O)NC(=O)CC9)C6)CC5)CC4)N%10CCC%10</smiles> <smiles>O=C1C=2C=NC(=CC2C(=CN1C)C=3C=C(OC)C(=C(OC)C3)CN4CCC(CN5CCC6(CN(C7=CC=C8C(=C7)C(=O)N(C8)C9C(=O)NC(=O)CC9)C6)CC5)CC4)N%10CCC%10</smiles> is fHD-609 is a PROTAC degrader and inhibitor of BRD9 (Bromodomain-containing protein 9). FHD-609 targets to ncBAF, can be used for research of wide range of cancers that contain a mutation in a BAF complex subunit. It is also related to or classified as organic molecular entity .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)C5OC(C(O)C(O)C5O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)C5OC(C(O)C(O)C5O)C</smiles> is 6''-O-Malonylnaringin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC2=C(C=C1Cl)C(=O)NC(=N2)C3=C(C=CC(=C3)Cl)OP(=O)(O)O</smiles> is an aryl phosphate, a member of quinazolines and a member of monochlorobenzenes. It has a role as a fluorochrome.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\CCCC(=O)O)OO</smiles> is a 9-HPETE in which the 9-hydroxy group has S stereochemistry. It has a role as a mouse metabolite. It derives from an icosa-5,7,11,14-tetraenoic acid. It is a conjugate acid of a 9(S)-HPETE(1-). It is an enantiomer of a 9(R)-HPETE.


The molecule <smiles>COC1=CC=C(C=C1)SCCC2=CC=NC=C2</smiles> is a member of the class of pyridines that is 2-(pyridin-4-yl)ethane-1-thiol in which the thiol hydrogen is replaced by a 4-methoxyphenyl group. It has a role as a VEGF activator. It is a member of pyridines, a monomethoxybenzene and an aryl sulfide. It is a conjugate base of a GS4012 free base(1+).


The molecule <smiles>C1=CC(=CC=C1CCNC(=O)CCCS)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)OS(=O)(=O)[O-])O)O</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH by loss of two protons, one from each of its sulfo and carboxy groups. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH.


The molecule <smiles>CCOCCOCC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 2-ethoxyethoxy group. It has a role as a human urinary metabolite. It is a diether and a monocarboxylic acid.


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 6-phospho-D-gluconic acid. Its functional parent is D-gluconate . It is a conjugate acid of 6-phosphonatooxy-D-gluconate . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-6-[oxo(pyridin-4-yl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of antioxidant . It has the role of plant metabolite . Its functional parent is luteolin . It is a conjugate acid of luteolin 7-O-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative .


The molecule <smiles>C1C([NH+]=C(S1)N)C(=O)[O-]</smiles> is an amino acid zwitterion obtained from 2-amino-Delta(2)-thiazoline-4-carboxylic acid by the transfer of a proton from the carboxy group to the thiazoline nitrogen. The major species at pH 7.3. It is a tautomer of a 2-amino-Delta(2)-thiazoline-4-carboxylic acid.


The molecule <smiles>COC1=C(C=CC(=C1)C(CO)C(C2=CC(=C(C=C2)O)OC)O)O</smiles> is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted by 4-hydroxy-3-methoxyphenyl groups at positions 1 and 2 respectively. It has a role as a plant metabolite. It is a member of propane-1,3-diols and a member of guaiacols.


The molecule <smiles>CCCCCCCCCC\C=C/CCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCC\C=C/CCCCCCCCCC([O-])=O</smiles> is A straight-chain, monounsaturated fatty acid anion that is the conjugate base of cetoleic acid.  It is also related to or classified as docosenoate  .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion , unsaturated fatty acid anion .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O</smiles> is 6-phospho-2-dehydro-D-gluconate(1-). It is a conjugate acid of 6-phospho-2-dehydro-D-gluconate(3-) . It is also related to or classified as ketoaldonic acid phosphate .


The molecule <smiles>CCCCC\C=C/CCC([O-])=O</smiles> <smiles>CCCCC\C=C/CCC([O-])=O</smiles> is A medium-chain fatty acid anion and the conjugate base of obtusilic acid, arising from deprotonation of the carboxylic acid group.  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(CCCCCCCCCCCCCCC)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with stearic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It has a role as an antigen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC</smiles> is the conjugate acid of ecgonine methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an ecgonine methyl ester.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 3-sn-phosphatidyl-L-serine in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from a heptadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-).


The molecule <smiles>[H][C@]1(CCCC[NH2+]1)C([O-])=O</smiles> <smiles>[H][C@]1(CCCC[NH2+]1)C([O-])=O</smiles> is the zwitterion of L-pipecolic acid formed by proton transfer from the carboxy group to nitrogen; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6R,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA(4-).


The molecule <smiles>CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> <smiles>CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of 7(1)-hydroxychlorophyllide a, arising from deprotonation of the carboxy group. It is a conjugate acid of 7(1)-hydroxychlorophyllide a(2-) . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O</smiles> <smiles>Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O</smiles> is A thiopurine that is 6-mercaptopurine in which the mercapto hydrogen is replaced by a 1-methyl-4-nitroimidazol-5-yl group. It is a prodrug for mercaptopurine and is used as an immunosuppressant, prescribed for the treatment of inflammatory conditions and after organ transplantation and also for treatment of Crohn's didease and MS. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of prodrug . It has the role of carcinogenic agent . It has the role of hepatotoxic agent . It has the role of DNA synthesis inhibitor . It is also related to or classified as imidazoles , thiopurine , aryl sulfide , C-nitro compound .


The molecule <smiles>C1=2C(C(C=C(O1)C=3C=CC(O)=CC3)=O)=C(C=C(C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> <smiles>C1=2C(C(C=C(O1)C=3C=CC(O)=CC3)=O)=C(C=C(C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is A glycosyloxyflavone that is apigenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of metabolite . It has the role of antibacterial agent . It has the role of non-steroidal anti-inflammatory drug . Its functional parent is apigenin . It is a conjugate acid of apigenin 7-O-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone , monosaccharide derivative .


The molecule <smiles>C(C(C(=O)[O-])N)[NH3+]</smiles> is an amino acid zwitterion of 3-aminoalanine where the 3-amino group is protonated. It is a tautomer of a 3-aminoalanine.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.[W]</smiles> is a W-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central tungsten atom. It is a molybdopterin dinucleotide and a W-molybdopterin cofactor. It is a conjugate acid of a tungsten-bis(molybdopterin guanine dinucleotide)(4-).


The molecule <smiles>CCOC(=O)C(C1=CC=CC=C1)O</smiles> is the ethyl ester of mandelic acid. It is an ethyl ester and a secondary alcohol. It derives from a mandelic acid.


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


The molecule <smiles>O=C1C(OC)=C(OC)C(=O)C(=C1C)CCCCCCCCCC[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4</smiles> <smiles>O=C1C(OC)=C(OC)C(=O)C(=C1C)CCCCCCCCCC[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4</smiles> is mitoquinone is based on a novel technology, targeted lipophilic cations, that transport and concentrate antioxidants into the mitochondria -- organelles inside cells that provide energy for life processes -- where they accumulate up to a thousand fold. It is also related to or classified as organic molecular entity .


The molecule <smiles>CN(C[C@@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> <smiles>CN(C[C@@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> is N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN(C[C@@H]1[NH3+])C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O</smiles> is a hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It contains a (R)-tosufloxacin tosylate. It is an enantiomer of a (S)-tosufloxacin tosylate hydrate.


The molecule <smiles>C1=CC=C(C=C1)CC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of keto-phenylpyruvic acid. It has a role as a human metabolite, a chromogenic compound and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a phenylpyruvate. It derives from a pyruvate. It is a conjugate base of a keto-phenylpyruvic acid.


The molecule <smiles>C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N</smiles> is a member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, an aromatic amine, an aromatic ether, a member of acrylamides, a N-acylpiperidine and a tertiary carboxamide.


The molecule <smiles>O(C1=CC(=CC(OC)=C1O)/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C</smiles> <smiles>O(C1=CC(=CC(OC)=C1O)/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C</smiles> is Avenanthramide 1s. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7S,8S)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CCCC(SC[C@@H](C([O-])=O)[NH3+])CCO</smiles> <smiles>CCCC(SC[C@@H](C([O-])=O)[NH3+])CCO</smiles> is an S-conjugate L-cysteine zwitterion substituted by a 3-sulfanylhexan-1-ol group; major species at pH 7.3. It is also related to or classified as S-alkyl-L-cysteine zwitterion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OC)O</smiles> is a member of the class of N-acetylneuraminic acids that is N-acetyl-9-O-acetyl-alpha-neuraminic acid in which the hydroxy group at position 2 (adjacent to the carboxy group) has been methylated to give the corresponding methoxy group. It is a member of N-acetylneuraminic acids, a cyclic acetal and an acetate ester. It derives from a N-acetyl-9-O-acetyl-alpha-neuraminic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)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[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O</smiles> is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O=C1C=CC(=CN1CC(=O)C=2C=C(N(C2C)CC=3C=CC=CC3)C)C(F)(F)F</smiles> <smiles>O=C1C=CC(=CN1CC(=O)C=2C=C(N(C2C)CC=3C=CC=CC3)C)C(F)(F)F</smiles> is cYM-5478 is a potent and highly selective S1P2 agonist with an EC50 of 119 nM in a TGFa-shedding assay. CYM-5478 protects neural-derived cell lines against Cisplatin toxicity. It is also related to or classified as organic molecular entity .


The molecule <smiles>C/C=C/C(=O)[O-]</smiles> is the conjugate base of crotonic acid; used by some bacterial species as a carbon and energy source. It is a conjugate base of a crotonic acid.


The molecule <smiles>CNNC.Cl.Cl</smiles> is a hydrochloride resulting from the reaction of 1,2,dimethylhydrazine with 2 mol eq. of hydrogen chloride. It contains a 1,2-dimethylhydrazine(2+).


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO</smiles> is N-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C=C(C(=O)O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)COP(=O)(O)O</smiles> is a uridine 5'-phosphate that is UMP in which the hydroxy hydrogen at position 3 has been replaced by an enolpyruvyl group. It has a role as a bacterial metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and a uridine 5'-phosphate. It derives from a uridine.


The molecule <smiles>CC(=CCC1=C(C2=CC=CC=C2C(=C1)O)O)C</smiles> is a polyprenylnaphthohydroquinone that is naphthalene-1,4-diol having a polyprenyl substituent of unspecified chain-length at the 2-position. It is a polyprenylhydroquinone and a naphthohydroquinone.


The molecule <smiles>COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O</smiles> <smiles>COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O</smiles> is 7-O-acetylsalutaridinol. Its functional parent is (7S)-salutaridinol . It is also related to or classified as morphinane alkaloid .


The molecule <smiles>C=C[C@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is the stereoisomer of xi-progoitrin that has S at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of an epi-progoitrin(1-).


The molecule <smiles>C1=CC(=CC=C1COP(=O)(CCCC(=O)NCC(=O)O)O)[N+](=O)[O-]</smiles> is an N-acylglycine whose structure comprises a glycine core carrying an N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl) substituent. It is an organic phosphonate, a C-nitro compound and a N-acylglycine.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC(O)=C(O)C=C4)CO</smiles> is Quercetagitrin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12CC[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12CC[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is 7-deoxyloganin. Its functional parent is loganin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  . It is also related to or classified as alpha,beta-unsaturated carboxylic ester .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C(C(=O)C[C@@H]1O)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C</smiles> is a sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a butan-4-olide, a sesquiterpene lactone, a methyl ketone, a secondary alcohol and an enone.


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)OP(=O)([O-])[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is the lipid IVA oxoanion that is (KDO)-lipid IVA(5-) phosphorylated at the 4 position on the KDO moiety; protonated to pH 7.3. It derives from a (KDO)-lipid IVA(5-).


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA.