The molecule <smiles>[H][C@@]1(C2NC3=C(C=CC=C3)C2C[C@@H](N1C(=O)CCl)C(=O)OC)C1=CC=C(C=C1)C(=O)OC</smiles> <smiles>[H][C@@]1(C2NC3=C(C=CC=C3)C2C[C@@H](N1C(=O)CCl)C(=O)OC)C1=CC=C(C=C1)C(=O)OC</smiles> is A beta-carboline that is 2,3,4,4a,9,9a-hexahydro-1H-beta-carboline in which the hydrogens at positions 1, 2 and 3 are replaced by 4-(methoxycarbonyl)phenyl, chloroacetyl and methoxycarbonyl groups, respectively (the 1S,2R stereoisomer). It is a potential antineoplastic agent which triggers ferroptosis by inactivating the glutathione peroxidase 4 (GPX4) enzyme. It has the role of ferroptosis inducer . It has the role of EC 1.11.1.9 (glutathione peroxidase) inhibitor . It has the role of antineoplastic agent . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as methyl ester  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as diester  . It is also related to or classified as benzoate ester , beta-carbolines .


The molecule <smiles>OC1=CC=CC(O)=C(O)C1=O</smiles> <smiles>OC1=CC=CC(O)=C(O)C1=O</smiles> is A cyclic ketone that is tropolone in which the hydrogens at positions 3 and 7 are substituted by hydroxy groups. It is isolated from the soil bacterium Streptomyces tropolofaciens strain K611-97. It has the role of antineoplastic agent . It has the role of bacterial metabolite . Its functional parent is tropolone .   It is also related to or classified as enol  . It is also related to or classified as alpha-hydroxy ketone , triol , cyclic ketone .


The molecule <smiles>C[C@@H]([C@H](O)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H]([C@H](O)C(O)=O)C(O)=O</smiles> is A threo-3-methylmalic acid that has (2S,3S)-configuration. It is also related to or classified as threo-3-methylmalic acid .


The molecule <smiles>C([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)C(=O)[O-]</smiles> is trianion of 6-phospho-5-dehydro-2-deoxy-D-gluconic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion, a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 6-phospho-5-dehydro-2-deoxy-D-gluconic acid.


The molecule <smiles>S(C)(O)(=O)=O.O(C1CC2N3C(CC(C2)C(C3)=O)C1)C(C=4C=5C(NC4)=CC=CC5)=O</smiles> <smiles>S(C)(O)(=O)=O.O(C1CC2N3C(CC(C2)C(C3)=O)C1)C(C=4C=5C(NC4)=CC=CC5)=O</smiles> is dolasetron methanesulfonate. Its functional parent is dolasetron . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>C1=CC=CC=C1C[C@@H](C(=O)OCC)NC(=O)C2=CC(=C3C(=C2O)C(O[C@@H](C3)C)=O)Cl</smiles> <smiles>C1=CC=CC=C1C[C@@H](C(=O)OCC)NC(=O)C2=CC(=C3C(=C2O)C(O[C@@H](C3)C)=O)Cl</smiles> is A phenylalanine derivative that is the ethyl ester of ochratoxin A. It has the role of mycotoxin . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . Its functional parent is ochratoxin A .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as phenylalanine derivative , isochromanes .


The molecule <smiles>CC1=CC(=CN=C1C2=CC(=NC=C2)C)CC(=O)NC3=NC=C(C=C3)C4=NC=CN=C4</smiles> is a carboxamide, the structure of which is that of acetamide substituted on carbon by a 2',3-dimethyl-2,4'-bipyridin-5-yl group and on nitrogen by a 5-(pyrazin-2-yl)pyridin-2-yl group. It is a highly potent, selective and orally bioavailable Porcupine inhibitor (a Wnt signalling inhibitor). It has a role as a Wnt signalling inhibitor. It is a member of bipyridines, a member of pyrazines, a member of pyridines and a secondary carboxamide. It derives from an acetamide.


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1</smiles> is A fatty amide conjugate of linoleic acid and aniline. Its functional parent is linoleic acid . It is also related to or classified as anilide  . It is also related to or classified as fatty amide .


The molecule <smiles>O=C(OC)CCCCCCCCCCCO</smiles> <smiles>O=C(OC)CCCCCCCCCCCO</smiles> is 12-hydroxydodecanoic acid methyl ester. It is also related to or classified as aliphatic alcohol  .


The molecule <smiles>OC(=O)C1C(CC(C(C1)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)C1C(CC(C(C1)C(O)=O)C(O)=O)C(O)=O</smiles> is Cyclohexane-1,2,4,5-tetracarboxylic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@]12[C@@]3(O)OC[C@@]11[C@@]([H])(C[C@@]4([H])C(C)=CC(=O)[C@@H](O)[C@]24C)OC(=O)[C@H](OC(=O)[C@@](C)(O)CC)[C@@]1([H])[C@@H](C)[C@H]3O</smiles> <smiles>[H][C@]12[C@@]3(O)OC[C@@]11[C@@]([H])(C[C@@]4([H])C(C)=CC(=O)[C@@H](O)[C@]24C)OC(=O)[C@H](OC(=O)[C@@](C)(O)CC)[C@@]1([H])[C@@H](C)[C@H]3O</smiles> is A quassinoid with formula C25H34O10. It is a natural product isolated from several plant species and exhibits anti-cancer and anti-malarial properties. It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of plant metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as carboxylic ester  . It is also related to or classified as tetrol , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC=C3C(=C2O)C(O[C@@H](C3)C)=O</smiles> <smiles>C1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC=C3C(=C2O)C(O[C@@H](C3)C)=O</smiles> is A phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid. Ochratoxin B differs from the more naturally abundant ochratoxin A in the absence of the dihydroisocoumarin chlorine atom. It has cytotoxic effects on kidney and liver cells in vitro but only minor effects in vivo, due to its rapid metabolism and excretion.  It inhibits cell proliferation of human liver HepG2 cells at doses as low as 1 mug/ ml but lacks the genotoxic activity of ochratoxin A, even at higher concentrations. It has the role of mycotoxin . It has the role of calcium channel blocker . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . It is a conjugate acid of ochratoxin B(1-) .   It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as monocarboxylic acid , isochromanes , phenylalanine derivative .


The molecule <smiles>C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC</smiles> is a charged berberine alkaloid obtained by N-methylation of (S)-scoulerine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a quaternary ammonium ion and a berberine alkaloid. It derives from a (S)-scoulerine.


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=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(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=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H+].[Br-].NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> <smiles>[H+].[Br-].NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> is A compound comprising six covalently linked L-lysine residues ionically bound to hydrogen bromide. It is also related to or classified as hydrobromide  . It is also related to or classified as poly(amide) macromolecule .


The molecule <smiles>C1C2=C(C[C@H](N1C([C@@H]([NH2+][C@H](C(OCC)=O)CCC=3C=CC=CC3)C)=O)C(O)=O)C=CC=C2</smiles> <smiles>C1C2=C(C[C@H](N1C([C@@H]([NH2+][C@H](C(OCC)=O)CCC=3C=CC=CC3)C)=O)C(O)=O)C=CC=C2</smiles> is an ammonium ion resulting from the protonation of the secondary amino group of quinapril. It is a conjugate acid of Phrymarolin I . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@@H](C[C@H]([C@@H]3C)C1=CCN2N(C1)C(=O)N(C2=O)C1=CC=CC=C1)OC(=O)CCl</smiles> <smiles>C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@@H](C[C@H]([C@@H]3C)C1=CCN2N(C1)C(=O)N(C2=O)C1=CC=CC=C1)OC(=O)CCl</smiles> is A triazolopyridazine that is 5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione substituted by phenyl and (2S,3aS,4S,5S,7R,8S,8aS,9R)-7-[(chloroacetyl)oxy]-2,8a-dihydroxy-4,8,9-trimethyl-1-oxooctahydro-1H-3a,8-propanoazulen-5-yl groups at positions 2 and 6, respectively. It is a small molecule inhibitor of thioredoxin, a key component of the antioxidant system in cells. It induces rapid ferroptotic death in immortalized cancer cell lines and primary cancer cells from patients. It has the role of ferroptosis inducer . It has the role of thioredoxin inhibitor . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as benzenes , carbotricyclic compound , cyclic ketone , triazolopyridazine .


The molecule <smiles>C1=C(C(=O)NC(=O)N1)CNCCCCN</smiles> is an N-substituted putrescine that is thymine in which a hydrogen of the methyl group has been replaced by one of the amino groups of putrescine. It replaces about half of the thymine residues in the DNA of bacetriophage phiW-14. It is a pyrimidone, a N-substituted putrescine, a secondary amino compound, a tertiary amino compound and a pyrimidine nucleobase. It derives from a thymine.


The molecule <smiles>[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)C(=C)C=O</smiles> <smiles>[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)C(=C)C=O</smiles> is A dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 3-oxo-prop-1-en-2yl group at position 5. It has been found to occur in pheromones of insects such as aphids. It has the role of volatile oil component . It has the role of animal metabolite . It has the role of plant metabolite . It is also related to or classified as dialdehyde , iridoid monoterpenoid , olefinic compound .


The molecule <smiles>CNC1=NC(NC2=CC=C3NN=CC3=C2)=C(C=C1)[N+]([O-])=O</smiles> <smiles>CNC1=NC(NC2=CC=C3NN=CC3=C2)=C(C=C1)[N+]([O-])=O</smiles> is A member of the class of indazoles that is 1H-indazole substituted by a [6-(methylamino)-3-nitropyridin-2-yl]amino group at position 5. It is an inhibitor of heat shock factor 1 (IC50 = 1.2muM) and suppresses tumour growth in mouse xenograft models. It has the role of heat shock factor 1 inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as C-nitro compound , aminopyridine , indazoles , aromatic amine .


The molecule <smiles>OC(=O)c1cccnc1C([O-])=O</smiles> <smiles>OC(=O)c1cccnc1C([O-])=O</smiles> is A quinolinate(1-) that is the tautomer of 2-carboxypyridine-3-carboxylate. It is also related to or classified as quinolinate(1-)  .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is LSM-40723. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(O)=O)[C@@]1([H])CCCC2)C(O)=O</smiles> <smiles>[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(O)=O)[C@@]1([H])CCCC2)C(O)=O</smiles> is A heterobicyclic compound that is trandolapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of the prodrug trandolapril. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of drug metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as dipeptide  . It is also related to or classified as organic heterobicyclic compound , dicarboxylic acid , secondary amino compound .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing two additional hydroxy substituents at positions 7alpha and 12alpha. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetracosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>O(C(=O)C1C(C(=CC2=C1C(O)=C(O)C=C2)C(OC(CC3=CC(O)=C(O)C=C3)C(O)=O)=O)C4=CC(O)=C(O)C=C4)C(CC5=CC(O)=C(O)C=C5)C(O)=O</smiles> <smiles>O(C(=O)C1C(C(=CC2=C1C(O)=C(O)C=C2)C(OC(CC3=CC(O)=C(O)C=C3)C(O)=O)=O)C4=CC(O)=C(O)C=C4)C(CC5=CC(O)=C(O)C=C5)C(O)=O</smiles> is Salvianolic acid L. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>O=C1OC[C@H]2[C@H](O)[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> <smiles>O=C1OC[C@H]2[C@H](O)[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> is Botryosphaerin F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@](O)(CO)[C@@]([H])(O)C=O</smiles> <smiles>[H][C@](O)(CO)[C@@]([H])(O)C=O</smiles> is the L-stereoisomer of threose; a major in vivo degradation product of ascorbate. It is also related to or classified as threose .


The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC=C2)N3CCOCC3)C4=CC5=C(C=C4)C(=NO5)C6CCNCC6</smiles> is a biaryl resulting from the formal oxidative coupling of the 6 position of 3-(piperidin-4-yl)-1,2-benzoxazole with the 3 position of p-toluic acid and subsequent condensation of the carboxy group with the primary amino group of 3-(morpholin-4-yl)aniline to give the corresponding carboxamide. An inhibitor of p38-alpha MAP kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a biaryl, a member of morpholines, a member of benzamides, a member of 1,2-benzoxazoles, a member of piperidines and a secondary amino compound.


The molecule <smiles>C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2C(N(C[C@H]2C(O)=O)C)=O)=O)C)C(=O)O</smiles> <smiles>C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2C(N(C[C@H]2C(O)=O)C)=O)=O)C)C(=O)O</smiles> is A member of the class of imidazolidines that is imidapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of imidapril used to treat hypertension. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of drug metabolite . Its functional parent is imidapril .   It is also related to or classified as dipeptide  . It is also related to or classified as dicarboxylic acid , imidazolidines , secondary amino compound , N-acylurea .


The molecule <smiles>C1=CC(=C(C=C1CC(=O)C(=O)O)O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group. It has a role as a metabolite. It derives from a pyruvic acid. It is a conjugate acid of a 3,4-dihydroxyphenylpyruvate.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)Nc1ccccc1</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)Nc1ccccc1</smiles> is the fatty amide resulting from the formal condensation of oleic acid and aniline. Its functional parent is oleic acid . It is also related to or classified as anilide  . It is also related to or classified as fatty amide .


The molecule <smiles>CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1</smiles> <smiles>CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1</smiles> is A tertiary amino compound that is N-ethyl-N-methylethanamine substituted by a 4-[(methylsulfonyl)amino]phenoxy and a 4-[(methylsulfonyl)amino]phenyl group at the terminal carbon atoms respectively. It is used as an  anti-arrhythmia drug. It has the role of anti-arrhythmia drug . It has the role of potassium channel blocker . It is also related to or classified as sulfonamide  . It is also related to or classified as aromatic ether , tertiary amino compound .


The molecule <smiles>C=1C2=C(C=C(C1F)N3C(N(C(N(C3=O)C)=S)C)=O)N(C(C(O2)(F)F)=O)CC#C</smiles> <smiles>C=1C2=C(C=C(C1F)N3C(N(C(N(C3=O)C)=S)C)=O)N(C(C(O2)(F)F)=O)CC#C</smiles> is A member of the class of 1,3,5-triazinanes that is 6-sulfanylidene-1,3,5-triazinane-2,4-dione in which the hydrogens attached to the nitrogens adjacent to the thioxo group have been replace by methyl groups and in which the hydrogen attached to the remaining nitrogen has replaced by a 2,2,7-trifluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-1,4-benzoxazin-6-yl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as organofluorine compound  . It is also related to or classified as 1,3,5-triazinanes , benzoxazine .


The molecule <smiles>C/C(=C\\C=C\\C(C)(C)O)/C=C/C(=O)/C(=C/1\\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])OC(=O)C)C)C)/C.[Na+]</smiles> is an organic sodium salt that is the monosodium of globostellatic acid A. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate A(1-).


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1</smiles> is A fatty amide conjugate of alpha-linolenic acid and aniline. Its functional parent is alpha-linolenic acid . It is also related to or classified as anilide  . It is also related to or classified as fatty amide .


The molecule <smiles>O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)C=5C(O)=C6C(NC7=C(C6=O)C=CC(OC)=C7OC)=CC5OC)C(O)(C)C</smiles> <smiles>O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)C=5C(O)=C6C(NC7=C(C6=O)C=CC(OC)=C7OC)=CC5OC)C(O)(C)C</smiles> is Citbismine B. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is LSM-40724. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C=1(N(N=C(C1C(C=2C=CC(=CC2S(C)(=O)=O)C(F)(F)F)=O)C)C)O</smiles> <smiles>C=1(N(N=C(C1C(C=2C=CC(=CC2S(C)(=O)=O)C(F)(F)F)=O)C)C)O</smiles> is A pyrazole pesticide that is 1,3-dimethylpyrazol-5-ol in thich the hydrogen at position 4 has been replaced by a 2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl group. A 4-hydroxyphenylpyruvate dioxygenase inhibitor, it is used as a herbicide (particularly in conjunction with the safener mefenpyr-diethyl) to control various broad-leaved weeds. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It is also related to or classified as sulfone  . It is also related to or classified as pyrazole pesticide , aromatic ketone , (trifluoromethyl)benzenes .


The molecule <smiles>CCC/C=C/C/C=C/C=C/C=N/NN=O</smiles> is a nitroso compound that is N-undecylnitrous hydrazide carrying double bonds at positions 1,2,4, and 7. It is a long-chain fatty acyl CoA synthetase inhibitor and interferes with lipid metabolism by inhibiting the de novo synthesis of glycerolipids and cholesterol esters. It has a role as an EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor, a vasodilator agent, an apoptosis inhibitor, a bacterial metabolite, an EC 3.1.1.64 (retinoid isomerohydrolase) inhibitor and an antimalarial. It is a nitroso compound, an olefinic compound and a hydrazone.


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O</smiles> is the S-itaconyl derivative of coenzyme A. It has the role of mouse metabolite . Its functional parent is coenzyme A . It is a conjugate acid of itaconyl-CoA(5-) . It is also related to or classified as monounsaturated fatty acyl-CoA , 3-enoyl-CoA .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(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]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(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]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is an octadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide group via a (1->3) linkage and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched nonasaccharide group via a (1->6) linkage, while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[(3S,9S,10S)-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-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC</smiles> <smiles>[Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC</smiles> is the hydrochloride salt of bevantolol. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of calcium channel blocker . It is also related to or classified as hydrochloride .


The molecule <smiles>O1C(OC2C(O)C(OC3OC(CO)C(C3O)O)C(N)C(C2N)O)C(N)C(O)C(C1CN)O</smiles> <smiles>O1C(OC2C(O)C(OC3OC(CO)C(C3O)O)C(N)C(C2N)O)C(N)C(O)C(C1CN)O</smiles> is Neomycin K. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C(CCCCCCCCCC(O[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1)=O)C=5N6[B-]([N+]7=C(C=CC7=CC6=CC5)C=8C=CC(=CC8)OC)(F)F</smiles> <smiles>C(CCCCCCCCCC(O[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1)=O)C=5N6[B-]([N+]7=C(C=CC7=CC6=CC5)C=8C=CC(=CC8)OC)(F)F</smiles> is A BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at position 5 by a p-methoxyphenyl group and at position 3 by an 11-[(3beta)-cholest-5-en-3-yloxy]-11-oxoundecyl group. An orange-red BODIPY dye. It is also related to or classified as cholesteryl ester  . It is also related to or classified as BODIPY dye , organic molecular entity .


The molecule <smiles>C1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is phenol bearing an O-sulfo substituent. It has a role as a human xenobiotic metabolite. It derives from a phenol. It is a conjugate acid of a phenyl sulfate.


The molecule <smiles>O(CC(C(COC1OC(C(O)C(O)C1O)CO)CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(O)C=C3)C4OC(C(O)C(O)C4O)CO</smiles> <smiles>O(CC(C(COC1OC(C(O)C(O)C1O)CO)CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(O)C=C3)C4OC(C(O)C(O)C4O)CO</smiles> is Secoisolariciresinol 9,9'-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-cyclohexyl-3-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(=O)[C@@H]([NH3+])[C@H](CCC[N+](C)(C)C)O</smiles> <smiles>[O-]C(=O)[C@@H]([NH3+])[C@H](CCC[N+](C)(C)C)O</smiles> is major microspecies at pH 7.3. Its functional parent is (3S)-3-hydroxy-L-lysine(1+) residue . Its functional parent is N(6),N(6),N(6)-trimethyl-L-lysine zwitterion . It is also related to or classified as 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion  .


The molecule <smiles>CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CC1=CC(=CC(=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)C</smiles> is a tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. It has a role as a serotonergic antagonist. It is a tropane alkaloid and a benzoate ester. It derives from a tropine.


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=CS3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(C=2NC(=C(C2C#N)Br)C(F)(F)F)=CC=C1Cl</smiles> <smiles>C1=CC(C=2NC(=C(C2C#N)Br)C(F)(F)F)=CC=C1Cl</smiles> is A pyrrole resulting from the N-dealkylation of the ethoxymethyl group of chlorfenapyr. It is the active insecticide of the proinsecticide chlorfenapyr. It has the role of acaricide . It has the role of insecticide . It has the role of antifouling biocide . It is also related to or classified as nitrile  .   It is also related to or classified as organobromine compound  . It is also related to or classified as organochlorine insecticide , pyrroles , organochlorine acaricide , organofluorine insecticide , organofluorine acaricide , monochlorobenzenes .


The molecule <smiles>C1C[C@H](NC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)O</smiles> is a tripeptide composed of L-proline, L-arginine and L-proline joined in sequence by peptide linkages. It derives from a L-proline and a L-arginine.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is Quercetin-3-O-beta-D-glucose-7-O-beta-D-gentiobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>COc1ccc(cc1)[N+]([O-])=O</smiles> is A member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group. It is also related to or classified as 4-nitroanisoles  .


The molecule <smiles>O[C@@H]([C@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC</smiles> <smiles>O[C@@H]([C@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC</smiles> is the D-(-)-tartrate salt of vinorelbine. It has the role of antineoplastic agent . It is also related to or classified as tartrate salt .


The molecule <smiles>O(C12C3C4N(CC5(C(C4(C6C1C(C(O)(C6)C(OC)C2)C(=O)C7=CC=C(OC)C=C7)C(OC)CC5)C3OC)COC)CC)C(=O)C</smiles> <smiles>O(C12C3C4N(CC5(C(C4(C6C1C(C(O)(C6)C(OC)C2)C(=O)C7=CC=C(OC)C=C7)C(OC)CC5)C3OC)COC)CC)C(=O)C</smiles> is Bulleyaconitine a. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>C(CC(C[C@@H](C([O-])=O)[NH3+])O)[NH3+]</smiles> <smiles>C(CC(C[C@@H](C([O-])=O)[NH3+])O)[NH3+]</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of 4-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of 4-hydroxy-L-lysine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C(C(=O)N)N(CC(=O)[O-])CC(=O)[O-]</smiles> is an ADA and a dicarboxylic acid dianion. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-). It is a conjugate acid of a 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-).


The molecule <smiles>[NH3+][C@@H](CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is dianion of N-succinyl-LL-2,6-diaminopimelic acid having anionic carboxy groups and an ionic primary amino group; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>OC=1CCC(C1)C</smiles> <smiles>OC=1CCC(C1)C</smiles> is an alicyclic compound that is cyclopentene substituted at positions 1 and 3 by hydroxy and methyl groups respectively.  It is also related to or classified as enol  . It is also related to or classified as alicyclic compound .


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)O</smiles> is a steroid sulfate oxoanion that is the conjugate base of (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate.


The molecule <smiles>CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13</smiles> is an organic tricyclic compound. It has a role as an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene.


The molecule <smiles>NC(CC(=O)C(O)=O)C(O)C(O)COP(O)(O)=O</smiles> <smiles>NC(CC(=O)C(O)=O)C(O)C(O)COP(O)(O)=O</smiles> is AminoDAHP. It is a conjugate acid of 4-amino-3,4-dideoxy-D-arabino-heptulosonate 7-phosphate . It is also related to or classified as carbohydrate phosphate , monosaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a plant metabolite, a human metabolite and a Daphnia magna metabolite. It is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a tricosanoate.


The molecule <smiles>CN(CC(=O)N1CCC2=CC=CC=C21)S(=O)(=O)C3=CC=C(S3)Br</smiles> <smiles>CN(CC(=O)N1CCC2=CC=CC=C21)S(=O)(=O)C3=CC=C(S3)Br</smiles> is 5-bromo-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2-thiophenesulfonamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C(=O)C(=O)[O-])F</smiles> is the anion of 3-fluoropyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-fluoropyruvic acid.


The molecule <smiles>C[C@@H](COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3</smiles> is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has S configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine.


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 a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#7. The conjugate base of oscr#7 and the major species at pH 7.3. It is a conjugate base of an oscr#7.


The molecule <smiles>CCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group is specified as (E)-hexadec-1-enyl. It is a tautomer of a 1-[(E)-hexadec-1-enyl]-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CN(C)CCOC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC5=C(C=C4)C(=NO)CC5</smiles> is a ketoxime that is the oxime of indan-1-one in which the hydrogen at position 5 has been replaced by an imidazol-5-yl group which has itself been substituted at positions 2 and 4 by p-[2-(dimethylamino)ethoxy]phenyl and pyridin-4-yl groups, respectively. It is a ketoxime, a member of imidazoles, a tertiary amino compound, an aromatic ether and a member of pyridines.


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)O</smiles> is a flavonoid oxonion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of afzelin (kaempferol 3-O-alpha-L-rhamnoside). The major species at pH 7.3. It is a conjugate base of an afzelin.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA arising from deprotonation of the phosphate and diphosphate functions of 3-oxodocosanoyl-CoA; principal microspecies at pH 7.3. It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\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 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine(1-).


The molecule <smiles>C(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H]([NH3+])CC(=O)C(=O)[O-]</smiles> <smiles>C(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H]([NH3+])CC(=O)C(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as carbohydrate phosphate .


The molecule <smiles>CCOC(=O)CCN1C(=CC(=N1)C2=CC=C(C=C2)Cl)N</smiles> <smiles>CCOC(=O)CCN1C(=CC(=N1)C2=CC=C(C=C2)Cl)N</smiles> is 3-[5-amino-3-(4-chlorophenyl)-1-pyrazolyl]propanoic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>CCCC/C=C\\C/C=C\\C/C=C\\CCCCCC(=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 a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z)-3-oxoicosatrienoic 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 a (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA(4-).


The molecule <smiles>CC1CCN(CC1)C2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2</smiles> <smiles>CC1CCN(CC1)C2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2</smiles> is 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methyl-1-piperidinyl)-4-thiazolone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]</smiles> is a phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phthalate(1-).


The molecule <smiles>CC1=C(C=CC(=C1NS(=O)(=O)C)Cl)OCC2=NCCN2</smiles> is a sulfonamide that is N-phenylmethanesulfonamide which carries a chloro group at position 2, 4,5-dihydro-1H-imidazol-2-ylmethoxy group at position 5, and a methyl group at position 6. Its is a selective alpha-adrenoceptor agonist that is used in the treatment of urinary incontinence. It has a role as an alpha-adrenergic agonist. It is a member of monochlorobenzenes, an aromatic ether, a sulfonamide and a member of imidazoles.


The molecule <smiles>[H]C(CCCCCC)=C([H])CC(O)=O</smiles> <smiles>[H]C(CCCCCC)=C([H])CC(O)=O</smiles> is A decenoic acid having its double bond in the 3-position. It is also related to or classified as decenoic acid .


The molecule <smiles>C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)[NH+](C)C)O)O</smiles> is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of oxytetracycline; major species at pH 7.3. It is a zwitterion and an a tetracycline zwittterion. It is a tautomer of an oxytetracycline.


The molecule <smiles>CC(=CCNC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C</smiles> is a purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a methylthio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl sulfide. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>C(=C/C(=O)O)\\C=C(\\C(=O)O)/N</smiles> is the 2-amino derivative of muconic acid. It has a role as a mouse metabolite. It derives from a muconic acid. It is a conjugate acid of a 2-aminomuconate(2-) and a 2-ammoniomuconate(1-).


The molecule <smiles>C(C[C@H](C(=O)O)N)[C@H](CN)O</smiles> is a 5-hydroxylysine consisting of D-lysine having an (R)-hydroxy group at the 5-position. It is an enantiomer of a threo-5-hydroxy-L-lysine.


The molecule <smiles>N[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>N[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O</smiles> is 5-Deoxy-5-aminoshikimic acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CC(=NN1)C(=O)NNC(=S)NC(=O)C=CC2=CC=CC=C2Cl</smiles> <smiles>CC1=CC(=NN1)C(=O)NNC(=S)NC(=O)C=CC2=CC=CC=C2Cl</smiles> is 3-(2-chlorophenyl)-N-[[[(5-methyl-1H-pyrazol-3-yl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@@H]1[C@H](CC[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)[NH+](C)C</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-alpha-D-forosamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-alpha-D-forosamine.


The molecule <smiles>CCCCc1ccc(nc1)C(O)=O</smiles> <smiles>CCCCc1ccc(nc1)C(O)=O</smiles> is Fusaric acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an 18-HEPE(1-) that is the conjugate base of 18(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a 18(S)-HEPE. It is an enantiomer of a 18(R)-HEPE(1-).


The molecule <smiles>CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC(CCO)CCO</smiles> is a member of the class of pyridopyrimidines that is 8-methylpyrido[2,3-d]pyrimidin-7(8H)-one carrying additional (1,5-dihydroxypentan-3-yl)amino and 2,4-difluorophenoxy substituents at positions 2 and 6 respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antirheumatic drug. It is a pyridopyrimidine, an aromatic ether, a difluorobenzene, an aromatic amine, a secondary amino compound, a primary alcohol and a diol.


The molecule <smiles>C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CO</smiles> <smiles>C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CO</smiles> is A nucleobase analogue that is uracil substituted with a (3-hydroxypropyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope . Its functional parent is uracil . It is also related to or classified as pyrimidone , nucleobase analogue .


The molecule <smiles>CN1C=NC=C1C[C@@H](C(=O)O)N</smiles> is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a N(pros)-methyl-L-histidine zwitterion.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5S,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)C(CC1=CC=CC=C1)O</smiles> is a carboxylic ester obtained by the formal condensation of the carboxy group of 3-hydroxy-3-phenylpropionic acid with ethanol. It has a role as a metabolite. It is a carboxylic ester and a member of benzenes. It derives from a 3-hydroxy-3-phenylpropionic acid.


The molecule <smiles>CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/C3=CC=C(C=C3)N(C)C</smiles> is a cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 3-ethyl-1,3-benzothiazolium groups at either end. It has a role as a fluorochrome. It is a tertiary amine and a benzothiazolium ion.


The molecule <smiles>COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC=CC=C3</smiles> is a dimethoxyflavone that is the 5,7-dimethyl ether derivative of chrysin. It has a role as a plant metabolite. It derives from a chrysin.


The molecule <smiles>[87Rb]</smiles> is the stable isotope of rubidium with relative atomic mass 86.909184, 27.9 atom percent natural abundance and nuclear spin 3/2.


The molecule <smiles>C1=C(C([O-])=O)C[C@H]([C@@H]([C@@H]1O)O)[NH3+]</smiles> <smiles>C1=C(C([O-])=O)C[C@H]([C@@H]([C@@H]1O)O)[NH3+]</smiles> is major microspecies at pH 7.3. Its functional parent is shikimate . It is also related to or classified as zwitterion  . It is also related to or classified as cyclohexenecarboxylate .


The molecule <smiles>C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(=O)OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])O</smiles> <smiles>C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(=O)OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])O</smiles> is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as arachidonoyl. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  .


The molecule <smiles>C[C@@H](C(=O)[O-])OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of (S)-haloxyfop. It is a conjugate base of a (S)-haloxyfop. It is an enantiomer of a haloxyfop-P(1-).


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)N</smiles> is a twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Val-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34165[22-33] fragment of mating hormone A-factor 1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoic acid. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA(4-).


The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)O)NC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O</smiles> is a hexitol derivative that is D-mannitol in which the hydroxy group at position 1 is replaced by the alpha-amino group of L-glutamine. It is produced in crown gall tumours induced in a wide range of dicotyledenous plants by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a hexitol derivative, a dicarboxylic acid monoamide, a secondary amino compound, an amino acid opine, a non-proteinogenic L-alpha-amino acid and a L-glutamine derivative. It derives from a D-mannitol.


The molecule <smiles>C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](COP(=O)(O)O)[C@H](C3)O)=O)=O</smiles> <smiles>C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](COP(=O)(O)O)[C@H](C3)O)=O)=O</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase. It has the role of eukaryotic metabolite . Its functional parent is 5-hydroxymethyluracil . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a mycolic acid produced by Mycobacterium tuberculosis, the structure of which is tetracosanoic acid substituted at the alpha-carbon by a C55 chain which incorporates a hydroxy group at C-1, a cyclopropyl ring fused onto the C-16-C-17 bond, an oxo group at C-35 and a methyl group at C-36. It has a role as an antigen.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O</smiles> is a sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery. It is a sulfonamide, a member of 1,3-thiazoles, a dicarboxylic acid monoamide and a sulfonamide antibiotic. It derives from a phthalic acid.


The molecule <smiles>CCCCCC1C(C/C(=C(\C\C(=C(\[H])/CCCCCCC(=O)OC)\[H])/[H])/[H])O1</smiles> <smiles>CCCCCC1C(C/C(=C(\C\C(=C(\[H])/CCCCCCC(=O)OC)\[H])/[H])/[H])O1</smiles> is 13-(3-pentyl-2-oxiranyl)-(8Z,11Z)-8,11-tridecadienoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


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


The molecule <smiles>CNC(=O)NC(=S)NC(=O)C1=CC=CC=C1Cl</smiles> <smiles>CNC(=O)NC(=S)NC(=O)C1=CC=CC=C1Cl</smiles> is 2-chloro-N-[(methylcarbamoylamino)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCC[N+](CCCC)(CCCC)CCCC.[Br-]</smiles> is a tetrabutylammonium salt with bromide as the anionic counterpart. It is an organic bromide salt and a tetrabutylammonium salt.


The molecule <smiles>C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC(=C(C=C5)O)O</smiles> is a catechol resulting from the hydrolysis of one of the two methylene acetal groups in (+)-sesamin. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. It is a member of benzodioxoles, a lignan, a catechol and a furofuran. It derives from a (+)-sesamin.


The molecule <smiles>CSCCC(C(C(=O)O)O)C(=O)O</smiles> is a 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of a 3-(2-methylthioethyl)malate(2-).


The molecule <smiles>C#CCCCCCCC#C</smiles> <smiles>C#CCCCCCCC#C</smiles> is deca-1,9-diyne. It is also related to or classified as alkadiyne  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>OC(C(O)C(O)C=N)C(O)C</smiles> <smiles>OC(C(O)C(O)C=N)C(O)C</smiles> is A tetrol consisting of 1-iminohexane with four hydroxy substituents placed at positions 2, 3, 4 and 5. It is also related to or classified as aldimine  . It is also related to or classified as tetrol .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively; major species at pH 7.3. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It derives from a 1-O-octadecyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C#CCCC#C</smiles> <smiles>C#CCCC#C</smiles> is hexa-1,5-diyne. It is also related to or classified as alkadiyne  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>C(CC[NH+]=C(N)N)C[NH2+]CCC[NH3+]</smiles> is a guanidinium ion obtained by protonation of the guanidino as well as the primary and secondary amino functions of N(1)-aminopropylagmatine; major species at pH 7.3. It is a conjugate acid of a N(1)-aminoaminopropylagmatine.


The molecule <smiles>N1([O])C(C(CC1(C)C)CN)(C)C</smiles> <smiles>N1([O])C(C(CC1(C)C)CN)(C)C</smiles> is 3-(aminomethyl)-PROXYL. Its functional parent is PROXYL . It is also related to or classified as primary amine  . It is also related to or classified as pyrrolidines , aminoxyls .


The molecule <smiles>CN1C=NC(=C1C(=N)[Se])N</smiles> is a member of the class of imidazoles bearing methyl, amino and selenocarboxamido substituents at positions 1, 4 and 5 respectively. It is a member of imidazoles, an aromatic amine and an organoselenium compound.


The molecule <smiles>C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](CO)[C@H](C3)O)=O)=O</smiles> <smiles>C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](CO)[C@H](C3)O)=O)=O</smiles> is A pyrimidine 2'-deoxyribonucleoside having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase. It has the role of eukaryotic metabolite . Its functional parent is 5-hydroxymethyluracil .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>C[NH+](C)CCCl</smiles> is an organic cation obtained by protonation of the tertiary amino function of 2-dimethylaminoethyl chloride. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-dimethylaminoethyl chloride.


The molecule <smiles>CC1=CC[C@]2(C)CC[C@@]3(C)CCC(C)(C)CC3=C2CC1</smiles> <smiles>CC1=CC[C@]2(C)CC[C@@]3(C)CCC(C)(C)CC3=C2CC1</smiles> is A carbotricyclic compound that is 2,3,4,4a,5,6,6a,7,10,11-decahydro-1H-cyclohepta[a]naphthalene substituted by methyl groups at positions 2, 2, 4a, 6a, and 9, respectively (the 4aR,6aS-stereoisomer). It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CN(C)CCC1=CNC2=C1C(=CC=C2)O</smiles> is a tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional hydroxy substituent at position 4. A hallucinogenic alkaloid isolated in trace amounts from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has a role as a hallucinogen, a serotonergic agonist, a fungal metabolite, a human xenobiotic metabolite and a drug metabolite. It is a tryptamine alkaloid, a tertiary amino compound, a member of hydroxyindoles and a member of phenols. It derives from a N,N-dimethyltryptamine.


The molecule <smiles>CSCCC(=O)C(=O)[O-]</smiles> is the 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a butyrate. It is a conjugate base of a 4-methylthio-2-oxobutanoic acid.


The molecule <smiles>OC(C1=CC=C(SC(C)C)C=C1)C(NCCCCCCCC)C</smiles> <smiles>OC(C1=CC=C(SC(C)C)C=C1)C(NCCCCCCCC)C</smiles> is an aryl sulfide that is benzene substituted by 1-hydroxy-2-(octylamino)propyl and propan-2-ylsulfanediyl groups at positions 1 and 4, respectively.   It is also related to or classified as secondary alcohol  . It is also related to or classified as amino alcohol , benzenes , aryl sulfide , secondary amino compound .


The molecule <smiles>[F-].CCCC[N+](CCCC)(CCCC)CCCC</smiles> <smiles>[F-].CCCC[N+](CCCC)(CCCC)CCCC</smiles> is tetrabutylammonium fluoride. It has the role of phase-transfer catalyst . It is also related to or classified as fluoride salt , tetrabutylammonium salt .


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)[NH3+])O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-daunosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-beta-L-daunosamine.


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxotetracosanoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F</smiles> is an N-alkylpiperazine that consists of piperazine bearing 2-bis(4-fluorophenyl)methoxy]ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has a role as a dopamine uptake inhibitor. It is a N-alkylpiperazine, an organofluorine compound, a tertiary amino compound and an ether. It is a conjugate base of a vanoxerine(2+).


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O</smiles> is a purine nucleoside in which xanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of xanthosines and a purines D-ribonucleoside.


The molecule <smiles>[H][C@]12C[C@@]1(C)[C@@H](O)[C@]1([H])[C@@]3([H])[C@@H](CC[C@]3(C)CC[C@@]1(C)C2)C(C)C</smiles> <smiles>[H][C@]12C[C@@]1(C)[C@@H](O)[C@]1([H])[C@@]3([H])[C@@H](CC[C@]3(C)CC[C@@]1(C)C2)C(C)C</smiles> is A diterpenoid isolated from Chloroflexus aurantiacus. It has the role of bacterial metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as carbotetracyclic compound , organic hydroxy compound .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a pentahydroxyflavone that is quercetin substituted by a methyl group at position 6. It has a role as a plant metabolite and a metabolite. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It derives from a quercetin.


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)CCC[NH3+])O</smiles> is a triply-charged acyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 4-aminobutanoyl-CoA. It is a conjugate base of a 4-aminobutanoyl-CoA.


The molecule <smiles>OCC1OC(O)C(O)C1O</smiles> <smiles>OCC1OC(O)C(O)C1O</smiles> is the furanose form of any pentose. It is also related to or classified as pentose  .


The molecule <smiles>CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O</smiles> is ergocornine in which a single bond replaces the double bond between positions 9 and 10. It derives from an ergocornine. It derives from a hydride of an ergotaman.


The molecule <smiles>CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC</smiles> is a carboxylic ester obtained by formal condensation of 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylic acid with 2-propanol. It has a role as an acaricide. It derives from a carbazic acid. It derives from a hydride of a biphenyl.


The molecule <smiles>C(CCCCCCCCCCCC)CCCCCCC(CC(=O)O)=O</smiles> <smiles>C(CCCCCCCCCCCC)CCCCCCC(CC(=O)O)=O</smiles> is the 3-oxo monocarboxylic acid which has docasanoic (behenic) acid as the parent acid. Its functional parent is docosanoic acid . It is also related to or classified as 3-oxo monocarboxylic acid .


The molecule <smiles>CCOC(C)C(=O)C(O)O</smiles> is a butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position. It has a role as an antiinfective agent. It is a butanone and an aldehyde hydrate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid.


The molecule <smiles>[H][C@@]12C[C@]1(C)[C@H](O)C[C@]1(C)CC[C@@]3(C)CC[C@@H](C(C)C)[C@]3([H])[C@@]21[H]</smiles> <smiles>[H][C@@]12C[C@]1(C)[C@H](O)C[C@]1(C)CC[C@@]3(C)CC[C@@H](C(C)C)[C@]3([H])[C@@]21[H]</smiles> is A diterpenoid isolated from the liverwort Mylia verrucosa. It has the role of animal metabolite . It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as carbotetracyclic compound , organic hydroxy compound .


The molecule <smiles>C=1(C=C(C=CC1O)NC(=O)C)SCC(C(O)=O)N</smiles> <smiles>C=1(C=C(C=CC1O)NC(=O)C)SCC(C(O)=O)N</smiles> is A cysteine derivative in which the thiol hydrogen of cysteine is replaced by a 5-acetamido-2-hydroxyphenyl group. It has the role of human xenobiotic metabolite . Its functional parent is paracetamol . It is also related to or classified as organic sulfide  .   It is also related to or classified as phenols  . It is also related to or classified as acetamides , cysteine derivative .


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


The molecule <smiles>C1=CC(=CC=C1OCC(COC(=O)N)O)Cl</smiles> is the carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant. It is a carbamate ester, a member of monochlorobenzenes and a secondary alcohol. It derives from a chlorphenesin and a carbamic acid.


The molecule <smiles>C(CCN)CCN.Cl.Cl</smiles> is a hydrochloride resulting from the reaction of cadaverine with 2 mol eq. of hydrogen chloride. It contains a cadaverine(2+).


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO</smiles> is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a polyphenol, an aromatic ketone and a primary alcohol.


The molecule <smiles>C1(C(=O)NC(=O)N1)NC(=O)N</smiles> is an imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a member of ureas and an imidazolidine-2,4-dione. It derives from a hydantoin. It is a tautomer of a 1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea.


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


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](CO)O</smiles> is an anionic phospholipid that is the conjugate base of (R,R)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol. It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-).


The molecule <smiles>CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)OC</smiles> is a mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2-O-methylated 6-deoxysugar javose.


The molecule <smiles>C(C(=O)[O-])S.[Na+]</smiles> is an organic sodium salt having thioglycolate(1-) as the counterion. It has a role as a reducing agent. It contains a thioglycolate(1-).


The molecule <smiles>COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(C=C1)=C2[C@@]34CCN5C</smiles> <smiles>COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(C=C1)=C2[C@@]34CCN5C</smiles> is A morphinane alkaloid that is the Delta(8,14) isomer of codeine. It is a minor constituent in opium from Papaver somniferum. It is also related to or classified as morphinane alkaloid , organic heteropentacyclic compound .


The molecule <smiles>NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O</smiles> <smiles>NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is tyrosine phosphorylated at the phenolic hydroxy group. It is a conjugate acid of O(4)-phosphonatotyrosine(2-) . It is also related to or classified as O-phosphoamino acid , aromatic amino acid , tyrosine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>N1C(N=C2C(C1=O)=NC=C(N2CCO)C)=O</smiles> <smiles>N1C(N=C2C(C1=O)=NC=C(N2CCO)C)=O</smiles> is A pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is lumazine . It is also related to or classified as pteridines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O</smiles> is a glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylgalactose derivative.


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-phenylalanine. It derives from a L-asparagine and a L-phenylalanine.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)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(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)CCNC(=O)CN2C3=CC=CC=C3C(=O)C2=O</smiles> <smiles>C1=CC=C(C=C1)CCNC(=O)CN2C3=CC=CC=C3C(=O)C2=O</smiles> is 2-(2,3-dioxo-1-indolyl)-N-(2-phenylethyl)acetamide. 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(CC(=O)O)C(C4=CC=CC=C4)O)O</smiles> is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [hydroxy(phenyl)methyl]succinic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O</smiles> is 3-oxotetracosanoic acid. Its functional parent is tetracosanoic acid . It is also related to or classified as 3-oxo monocarboxylic acid .


The molecule <smiles>COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(C=C1)=C2[C@@]34CC[NH+]5C</smiles> <smiles>COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(C=C1)=C2[C@@]34CC[NH+]5C</smiles> is an ammonium ion derivative that is the conjugate acid of neopine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of neopine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC1(CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)O)O)O)O</smiles> is a heptaketide that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2 and four hydroxy substituents at positions 2, 5, 6 and 8. It has a role as an Aspergillus metabolite. It is a naphtho-gamma-pyrone, a cyclic hemiketal, a member of phenols and a heptaketide.


The molecule <smiles>CNc1cc[nH]c(=O)n1</smiles> <smiles>CNc1cc[nH]c(=O)n1</smiles> is A pyrimidone that is cytosine bearing an N(4)-methyl substituent. It has the role of metabolite . Its functional parent is cytosine . It is also related to or classified as methylcytosine , pyrimidone , aminopyrimidine .


The molecule <smiles>C[C@@H]1[C@H](C(=O)O[C@H]1[C@H]([C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)COC(=O)C)O)C</smiles> is a withanolide that is 23,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18, a hydroxy group at position 22 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a coral metabolite. It is a gamma-lactone, an acetate ester, an ergostanoid, a withanolide, a secondary alcohol, a steroid ester and a 3-oxo-Delta(1),Delta(4)-steroid.


The molecule <smiles>COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)OC)O</smiles> is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 2' and 4' and hydroxy groups at positions 7 and 3' respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from a (S)-isoflavan.


The molecule <smiles>Cc1ccc(N)cc1Cl</smiles> <smiles>Cc1ccc(N)cc1Cl</smiles> is A monochloroaniline that is p-toluidine in which one of the hydrogens that is meta to the amino group is replaced by a chlorine. It has the role of avicide . Its functional parent is p-toluidine . It is also related to or classified as chloroaniline , monochlorobenzenes .


The molecule <smiles>COC1=CC=CC(=C1)C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a (2-(3-methoxyphenyl)-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a monomethoxybenzene. It is a conjugate acid of a glucolimnanthin(1-).


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)[NH3+])O</smiles> is an ammonium ion that is the conjugate acid of sphingosylphosphocholine, obtained by protonation of the amino group. Major species at pH 7.3. It is an ammonium ion derivative and a sphingoid-1-phosphocholine(1+). It is a conjugate acid of a sphingosine-1-phosphocholine. It is a tautomer of a sphingosylphosphocholine acid.


The molecule <smiles>OC(C(CC)C)C([O-])=O</smiles> <smiles>OC(C(CC)C)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-3-methylpentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as short-chain fatty acid anion  .  It is also related to or classified as 2-hydroxy fatty acid anion  . It is also related to or classified as branched-chain fatty acid anion .


The molecule <smiles>P(=O)(OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(OC[C@@H](C([O-])=O)[NH3+])[O-]</smiles> <smiles>P(=O)(OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(OC[C@@H](C([O-])=O)[NH3+])[O-]</smiles> is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine; major species at pH 7.3. It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\CCC(=O)O</smiles> is a oxodocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoate.


The molecule <smiles>[C@@]123C4=C5C(=CC=C4C[C@H](C1=CCC([C@@H]2O5)=O)[NH+](CC3)C)O</smiles> <smiles>[C@@]123C4=C5C(=CC=C4C[C@H](C1=CCC([C@@H]2O5)=O)[NH+](CC3)C)O</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(C(=O)O)O</smiles> is an ultra-long-chain fatty acid that is (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoate.


The molecule <smiles>C/C=C(/C(=O)O)\\N</smiles> is a non-proteinogenic alpha-amino acid. It derives from a 2-butenoic acid. It is a conjugate acid of a 2-aminobut-2-enoate. It is a tautomer of a 2-aminobut-2-enoic acid zwitterion, a 2-iminobutanoic acid and a 2-iminobutanoic acid zwitterion.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)Cl)N2C=C(C(=C2Cl)Cl)Cl)O</smiles> is a member of the class of trichlorophenols that is 3,4,5-trichlorophenol substituted by a 2,3,4-trichloro-1H-pyrrolyl moiety at position 2. It is isolated from the fermentation broth of Streptomyces and exbits broad-spectrum antibacterial activity against a panel of pathogens including variety of drug-susceptible and drug-resistant phenotypes. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is a member of pyrroles and a member of trichlorophenols.


The molecule <smiles>C1CC(=O)OC1</smiles> is a butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. It has a role as a neurotoxin and a metabolite.


The molecule <smiles>CC#CCCCCCCC#CC</smiles> <smiles>CC#CCCCCCCC#CC</smiles> is an alkadiyne that isdodecane which has been which has been formally dehydrogenated to introduce triple bonds at the 2-3 and 10-11 positions. It is also related to or classified as alkadiyne  .


The molecule <smiles>C(CCCCCCCC(=O)O)CCCCCCCCC(=O)O</smiles> <smiles>C(CCCCCCCC(=O)O)CCCCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is a conjugate acid of octadecanedioate . It is a conjugate acid of octadecanedioic acid anion . It is also related to or classified as alpha,omega-dicarboxylic acid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)[C@H](C[C@]34C)O</smiles> is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 2beta-position. It has a role as a human metabolite and a rat metabolite. It is a 2-hydroxytestosterone and a secondary alpha-hydroxy ketone.


The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1[C@H](C(=O)C2)C(=O)OC</smiles> is an organic cation that is the conjugate acid of ecgonone methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ecgonone methyl ester.


The molecule <smiles>CCCCCCCCCCC=O</smiles> is a saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has a role as an antimycobacterial drug, a volatile oil component and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O</smiles> is A 39-amino acid linear polypeptide which is conjugated to a C20 fatty diacid moiety via a linker connected to lysine-20. It is a dual glucose-dependent insulinotropic polypeptide and glucagon-like peptide-1 agonist used for the management of type 2 diabetes mellitus. It has the role of gastric inhibitory polypeptide receptor agonist . It has the role of hypoglycemic agent . It has the role of incretin mimetic . It has the role of glucagon-like peptide-1 receptor agonist . It has the role of anti-obesity agent . It is also related to or classified as polypeptide  .


The molecule <smiles>C([C@@H]([C@@H](C(=O)O)O)O)C(=O)C(=O)O</smiles> is a glucaric acid derivative. It derives from a D-glucaric acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-glucarate(2-).


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O</smiles> is an oligonucleotide composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages. It contains a thymidine 5'-monophosphate residue.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5</smiles> is a benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol. It has a role as a xenoestrogen and an estrogen receptor agonist. It is a benzoate ester and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol.


The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> <smiles>[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is cobyric acid. Its functional parent is cob(III)yrinic acid . Its functional parent is cob(II)yrinic acid . Its functional parent is cobyrinic acid . It is also related to or classified as cobalt-corrinoid hexaamide .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a beta-D-galactoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from a kaempferol.


The molecule <smiles>CC/C=C\\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,5Z)-octadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a polyunsaturated fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a (2E,5Z)-octadienoyl-CoA.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC2=C(C=CC(=C2)Br)C=C1O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an alpha-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an alpha-D-galactoside and an organobromine compound. It derives from a 6-bromo-2-naphthol.


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(OCC(O)=O)=C(C)C(C)=C2O1</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(OCC(O)=O)=C(C)C(C)=C2O1</smiles> is A monocarboxylic acid that is (R,R,R)-alpha-tocopherol in which the hydroxy group at position 6 is replaced by a carboxymethoxy group. It is a nonhydrolyzable ether analog of vitamin E that exhibits anticancer properties. It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of apoptosis inducer . Its functional parent is (R,R,R)-alpha-tocopherol . It is also related to or classified as chromanes , monocarboxylic acid , aromatic ether .


The molecule <smiles>N[C@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O</smiles> <smiles>N[C@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O</smiles> is A D-tyrosine derivative that is D-tyrosine phosphorylated at the phenolic hydroxy group. It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as O(4)-phosphotyrosine  . It is also related to or classified as D-tyrosine derivative , aromatic amino acid .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)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=C3F)N=N2)[C@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)N</smiles> is the conjugate base of 9-riburonosyladenine arising from deprotonation of the carboxylic acid function. It is a monocarboxylic acid anion and a purine nucleoside. It is a conjugate base of a 9-riburonosyladenine.


The molecule <smiles>CCO/C=C/1\\C(=O)OC(=N1)/C=C/C2=CC=CC=C2</smiles> is a 1,3-oxazole compound having a beta-styryl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a member of 1,3-oxazoles and a gamma-lactone.


The molecule <smiles>NS(=N)c1ccccc1</smiles> <smiles>NS(=N)c1ccccc1</smiles> is benzenesulfinamidine. Its functional parent is benzenesulfinic acid . It is also related to or classified as sulfinamidine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC.[NH4+].[NH4+]</smiles> is the ammonium salt formed from association of two ammonium cations with the dianion of 12-aminolauroyl tripalmitoyl cardiolipin. It is an ammonium salt and an organic ammonium salt. It contains a 12-aminolauroyl tripalmitoyl cardiolipin(2-).


The molecule <smiles>C1=CC(=C(C(=C1)O)C(=O)O)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 6 and a 2-phenylethenyl group at position 2 which in turn is attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a monohydroxybenzoic acid, a monosaccharide derivative and a beta-D-glucoside.


The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C</smiles> is 3,3,3-trifluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP([O-])(=O)[O-])O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O</smiles> <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP([O-])(=O)[O-])O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validoxylamine A 7'-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=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 monounsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate OH groups of erucoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an erucoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is a sphingomyelin 34:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a heptadecanoic acid.


The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(CC(=O)[O-])C)\C)=C(C)C(CC1)=O</smiles> <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(CC(=O)[O-])C)\C)=C(C)C(CC1)=O</smiles> is 4-keto-all-trans-13,14-dihydroretinoic acid anion(1-). Its functional parent is all-trans-13,14-dihydroretinoate . It is also related to or classified as retinoid anion .


The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> is A cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure. Its functional parent is hydrogenobyrinic acid . It is a conjugate acid of cob(II)yrinate(6-) . It is also related to or classified as cobyrinic acid , cobalt-corrinoid heptacarboxylic acid .


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


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)OS(=O)(=O)O)O)O</smiles> is a monosaccharide sulfate that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding hydrogen sulfate derivative. It derives from a beta-D-glucose.


The molecule <smiles>CSC([C@@H](C(=O)O)N)C(=O)O</smiles> is a sulfur-containing amino acid that is L-aspartic acid substituted at position 3 by a methylthio group. It is a sulfur-containing amino acid, a L-aspartic acid derivative, a non-proteinogenic L-alpha-amino acid, an amino dicarboxylic acid, a C4-dicarboxylic acid and a methyl sulfide. It derives from a 3-thio-L-aspartic acid. It is a conjugate acid of a 3-methylthioaspartate(1-).


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)OC(=O)C)C</smiles> is a withanolide that is (22R,25S)-22,26-epoxycholest-4-en-26-one substituted by an oxo group at position 3 and an alpha-acetoxy group at position 11. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, a cholestanoid, an enone, an organic heterotetracyclic compound, a withanolide and an acetate ester.


The molecule <smiles>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 (R)-3-hydroxydecanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxydecanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxydecanoyl-CoA.


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP([O-])(=O)[O-])O)O)O)[NH3+]</smiles> <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP([O-])(=O)[O-])O)O)O)[NH3+]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validamine 7-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybehenic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 2-hydroxybehenoyl-CoA(4-).


The molecule <smiles>C([C@H]([C@H](CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]</smiles> is erythritol in which each of the hydroxy groups has been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to nitroglycerin. It is usually used diluted with lactose or other suitable inert excipients, in order to minimise the risk of explosion; undiluted erythrityl tetranitrate can be exploded by percussion or excessive heat. It has a role as a vasodilator agent and an explosive. It derives from an erythritol.


The molecule <smiles>CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C</smiles> is a butan-4-olide having a (4-nitrophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a C-nitro compound.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)CC[C@]34C)O</smiles> is a 17beta-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 6beta-position. It has a role as an androgen, a Daphnia magna metabolite and a human metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a 6beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a testosterone.


The molecule <smiles>CC(CC(O)=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CC(CC(O)=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</smiles> is all-trans-13,14-dihydroretinoic acid. Its functional parent is all-trans-retinoic acid . It is a conjugate acid of all-trans-13,14-dihydroretinoate .  It is also related to or classified as retinoid  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is a UDP-N-acetyl-D-muramate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-muramic acid.


The molecule <smiles>C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is an epoxide that is oxirane substituted by a (4-nitrophenoxy)methyl group. It is an epoxide, a C-nitro compound and an aromatic ether. It derives from a 4-nitrophenol.


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