The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@H]3[C@@H](O2)O)C4=CC(=C(C=C4)O)OC)O</smiles> is a lignan that is pinoresinol substituted by a hydroxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a furofuran, a lignan and a member of guaiacols. It derives from a pinoresinol.


The molecule <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O</smiles> <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O</smiles> is (15Z)-12-oxophyto-10,15-dienoic acid. It is a conjugate acid of (15Z)-12-oxophyto-10,15-dienoate . It is also related to or classified as oxo carboxylic acid , carbocyclic fatty acid , olefinic fatty acid .


The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion that is the conjugate base of 15(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15(R)-HPETE. It is an enantiomer of a 15(S)-HPETE(1-).


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


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)N)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]3[C@]4(NC(N[C@]4(CS3)[H])=O)[H])=O)=O)N)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)N)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]3[C@]4(NC(N[C@]4(CS3)[H])=O)[H])=O)=O)N)O</smiles> is A disaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins , disaccharide derivative .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC</smiles> is A  fatty acid methyl ester of  linoleic acid. It has been isolated from Neolitsea daibuensis. It has the role of plant metabolite . Its functional parent is linoleic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O1C[C@@H](CC2=C1C=C(O)C=C2)C3=CC=C(OC)C=C3</smiles> <smiles>O1C[C@@H](CC2=C1C=C(O)C=C2)C3=CC=C(OC)C=C3</smiles> is 4'-O-Methylequol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>COC(=O)CCCC(=O)O</smiles> is a dicarboxylic acid monoester that the monomethyl ester of glutaric acid. It has a role as a human urinary metabolite. It derives from a glutaric acid.


The molecule <smiles>C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O</smiles> is the (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite. It has a role as an antioxidant and a plant metabolite. It is an enantiomer of a (-)-catechin.


The molecule <smiles>O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is the D-threo-form of isocitrate(3-). It has the role of fundamental metabolite . It is also related to or classified as isocitrate(3-)  .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO</smiles> is the D-enantiomer of psicose. It has the role of antioxidant . It has the role of hypoglycemic agent . It has the role of antilipemic drug . It has the role of plant metabolite . It is also related to or classified as psicose .


The molecule <smiles>C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)([O-])[O-].C([C@@H](C(=O)O)N)[S-].O=[Mo]=O</smiles> is moCo in eukaryotic sulfite oxidase. It is a molybdopterin cofactor and a Mo-molybdopterin cofactor. It derives from a sulfurated eukaryotic molybdenum cofactor(2-).


The molecule <smiles>C#CC(=O)[O-]</smiles> is an acetylenic fatty acid anion and the conjugate base of propynoic acid, arising from deprotonation of the carboxylic acid group. It is a monocarboxylic acid anion, an acetylenic fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of a propynoic acid.


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O</smiles> is A diterpene glycoside that is rubusoside in which the hydroxy group at position 2 of the allylic beta-D-glucoside has been converted to the corresponding beta-D-glucoside. It is a natural herbal sweetener that is 250-300 times sweeter than sucrose (though with a bitter aftertaste), extracted from the Stevia rebaudiana plant native to South America. It has the role of antioxidant . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of sweetening agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is rubusoside . Its functional parent is steviol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as bridged compound , ent-kaurane diterpenoid , tetracyclic diterpenoid , diterpene glycoside .


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)C(=O)NC5=CC=CC=C5</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)C(=O)NC5=CC=CC=C5</smiles> is 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cl[Pd]Cl</smiles> <smiles>Cl[Pd]Cl</smiles> is A palladium coordination entity consisting of palladium(II) bound to two chlorine atoms. It has the role of catalyst . It is also related to or classified as palladium coordination entity .


The molecule <smiles>O=C1NC(=NC2=C1N=CN2C3OC(COP(=O)([O-])OC4C(O)C(O)C(OC4C[NH3+])OC5C(O)C(OC6OC(CO)C(O)C([NH3+])C6O)C(NC(=O)C(O)CC[NH3+])CC5[NH3+])C(O)C3O)N</smiles> <smiles>O=C1NC(=NC2=C1N=CN2C3OC(COP(=O)([O-])OC4C(O)C(O)C(OC4C[NH3+])OC5C(O)C(OC6OC(CO)C(O)C([NH3+])C6O)C(NC(=O)C(O)CC[NH3+])CC5[NH3+])C(O)C3O)N</smiles> is 4'-guanylylamikacin(3+). Its functional parent is amikacin(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O[W](=O)(=O)[O-]</smiles> is a monovalent inorganic anion that consists of tungstic acid where one of the two OH groups has been deprotonated. It is a tungsten oxoanion and a monovalent inorganic anion. It is a conjugate base of a tungstic acid. It is a conjugate acid of a tungstate.


The molecule <smiles>CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O</smiles> is a benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1 and by hydroxy groups at positions 3, 7, and 9. It is the most important mycotoxin produced by the black mould Alternaria species, which are the most common mycoflora infecting small grain cereals worldwide. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and a mycotoxin. It is a benzochromenone and a member of phenols.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) and (1->2) glycosidic linkages. It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>[H]C(C1=CC=C(F)C=C1)=C(C(=NO)CC)C</smiles> <smiles>[H]C(C1=CC=C(F)C=C1)=C(C(=NO)CC)C</smiles> is A-967079. It has the role of TRP channel blocker . It has the role of non-narcotic analgesic . It has the role of anti-inflammatory agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>O[C@@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A isocitrate(3-) that is the conjugate base of D-erythro-isocitric acid. It has the role of fundamental metabolite . It is also related to or classified as isocitrate(3-)  .


The molecule <smiles>Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1</smiles> <smiles>Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1</smiles> is an organic cation that is tetrazolium substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms. It is also related to or classified as organic cation , tetrazoles .


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(=O)O1)O)O)O</smiles> is a five-membered form of ribonolactone having D-configuration. It has a role as a metabolite. It is a ribonolactone and a butan-4-olide. It derives from a D-ribonic acid.


The molecule <smiles>CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine where the acyl group specified is acetyl. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an O-acetylcarnitine and a saturated fatty acyl-L-carnitine. It derives from a carnitine. It is an enantiomer of an O-acetyl-D-carnitine.


The molecule <smiles>[H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A rebaudioside that is steviol in which the hydroxy group is replaced by a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl group. It has the role of sweetening agent . Its functional parent is beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp . It is a conjugate acid of rebaudioside B(1-) .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as rebaudioside , trisaccharide derivative .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[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)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9S,10S)-9-[[cyclopropylmethyl(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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(O)COC(=O)C(C)=C</smiles> <smiles>CC(O)COC(=O)C(C)=C</smiles> is an enoate ester that is the 1-methacryloyl derivative of propane-1,2-diol. It has the role of polymerisation monomer . Its functional parent is propane-1,2-diol . Its functional parent is methacrylic acid . It is also related to or classified as enoate ester  .


The molecule <smiles>CCCCC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC</smiles> is an enamide obtained by the formal condensation of ferulic acid with 2-(4-butylphenyl)ethanamine. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is an enamide, a member of guaiacols and a secondary carboxamide. It derives from a ferulic acid.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is an adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways. It has the role of cofactor . It has the role of micronutrient . It has the role of nutraceutical . It has the role of fundamental metabolite . It is a conjugate acid of ATP(3-) . It is also related to or classified as purine ribonucleoside 5'-triphosphate , adenosine 5'-phosphate .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion resulting from deprotonation of the phosphate OH groups of D-glucopyranose 6-phosphate; major species at pH 7.3. It has a role as a human metabolite. It derives from a D-glucopyranose. It is a conjugate base of a D-glucopyranose 6-phosphate.


The molecule <smiles>C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3</smiles> <smiles>C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3</smiles> is A precorrin carboxylic acid anion that is the heptaanionic form of precorrin-6A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of precorrin-6X(8-) . It is also related to or classified as precorrin carboxylic acid anion .


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


The molecule <smiles>CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(C[C@H](CC4(C)C)O)C</smiles> is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries an alpha-configured hydroxy group at C-2. It has a role as a plant metabolite.


The molecule <smiles>O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O</smiles> <smiles>O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O</smiles> is (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid. It is a conjugate acid of (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate . It is also related to or classified as cyclohexadienedicarboxylic acid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. Commonly known as Lewis x trisaccharide or Le(x). It has a role as an epitope.


The molecule <smiles>O[C@H]1CC[C@@H](C[C@H]1O)C(O)=O</smiles> <smiles>O[C@H]1CC[C@@H](C[C@H]1O)C(O)=O</smiles> is (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid. Its functional parent is cyclohexanecarboxylic acid . It is a conjugate acid of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8S,9S,10S)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 is substituted by a decaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-decaprenylbenzoate.


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)[C@@H](/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,14Z)-icosa-5,9,14-trienoic acid having additional (10R)-hydroxy- and (11S,12S)-epoxy groups. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate.


The molecule <smiles>CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1</smiles> <smiles>CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1</smiles> is the (S)-(-) (more active) enantiomer of timolol. A beta-adrenergic antagonist, both the hemihydrate and the maleate salt are used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. 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 antiglaucoma drug . It is also related to or classified as timolol  .


The molecule <smiles>CC(O)C(=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(O)C(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lactic acid. Its functional parent is rac-lactic acid . It is a conjugate acid of lactoyl-CoA(4-) . It is also related to or classified as hydroxyacyl-CoA .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[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)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C)C(=O)NC1=CC=C(C=C1)Cl</smiles> is a member of the class of phhenylureas that is urea in which one of the nitrogens is substituted by a p-chlorophenyl group while the other is substituted by two methyl groups. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a member of monochlorobenzenes and a member of phenylureas.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O</smiles> is a D-mannose 1-phosphate with an alpha-configuration at the anomeric position. It is a D-mannose 1-phosphate and an alpha-D-hexose 1-phosphate. It derives from an alpha-D-mannose. It is a conjugate acid of an alpha-D-mannose 1-phosphate(2-).


The molecule <smiles>C([C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]</smiles> is tetraanion of D-ribulose 1,5-bisphosphate arising from deprotonation of all four phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribulose 1,5-bisphosphate.


The molecule <smiles>[2H]O[2H]</smiles> <smiles>[2H]O[2H]</smiles> is dideuterium oxide. It has the role of NMR solvent . It has the role of NMR chemical shift reference compound . It is also related to or classified as water  . It is also related to or classified as deuterated compound .


The molecule <smiles>C(O)([C@@H](N)CCCCNC(C(O)(C)C)=O)=O</smiles> <smiles>C(O)([C@@H](N)CCCCNC(C(O)(C)C)=O)=O</smiles> is an N(6)-acyl-L-lysine that has 2-hydroxyisobutanoyl as the N(6)-acyl group. It is also related to or classified as N(6)-acyl-L-lysine  .


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


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)O)O)O)O)O</smiles> is a tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a conjugate acid of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-).


The molecule <smiles>[Cl-].[Cl-].[NH3+]CC[NH2+]c1cccc2ccccc12</smiles> <smiles>[Cl-].[Cl-].[NH3+]CC[NH2+]c1cccc2ccccc12</smiles> is an ethylenediamine dihydrochloride compound having an N-(1-naphthyl) substituent. It is also related to or classified as hydrochloride .


The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)OC</smiles> is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-phenoxyphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-arylpiperazine, a N-carbamoylpiperazine, an aromatic ether, a member of phenylureas, a member of quinazolines and a tertiary amino compound.


The molecule <smiles>N#CC#N</smiles> <smiles>N#CC#N</smiles> is A dinitrile that is ethane substituted by two cyano groups. It is also related to or classified as pseudohalogen  . It is also related to or classified as dinitrile  .


The molecule <smiles>O1[C@]([C@H](NC(=O)C)[C@@H](O)C[C@@]1(C(O)=O)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)([C@H](O)[C@H](O)CO)[H]</smiles> <smiles>O1[C@]([C@H](NC(=O)C)[C@@H](O)C[C@@]1(C(O)=O)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)([C@H](O)[C@H](O)CO)[H]</smiles> is an amino disaccharide composed of N-acetylneuraminic acid and 2-(acetylamino)-2-deoxy-D-galactopyranose residues joined by an (alpha-2->6) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide , monocarboxylic acid , neuraminic acids .


The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[Mg+2].[Mg+2]</smiles> is a magnesium salt composed of magnesium and citrate ions in a 3:2 ratio. It has a role as a laxative. It contains a citrate(3-).


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


The molecule <smiles>C(C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CN)CN=C(N)N</smiles> is a polypeptide composed of dipeptide Gly-Arg units joined via peptide linkages. It derives from a glycine and a L-arginine.


The molecule <smiles>OC(=O)c1cc(O)c2ccccc2n1</smiles> <smiles>OC(=O)c1cc(O)c2ccccc2n1</smiles> is A quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. It has the role of nicotinic antagonist . It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent . It has the role of G-protein-coupled receptor agonist . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of kynurenate . It is also related to or classified as quinolinemonocarboxylic acid , monohydroxyquinoline .


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


The molecule <smiles>O[C@H]1CC[C@@H](CC1=O)C(O)=O</smiles> <smiles>O[C@H]1CC[C@@H](CC1=O)C(O)=O</smiles> is (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid. Its functional parent is cyclohexanecarboxylic acid . It is a conjugate acid of (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 4-oxo monocarboxylic acid , 5-hydroxy monocarboxylic acid .


The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)[O-])O</smiles> is a flavonoid oxoanion that is the conjugate base of hesperetin arising from selective deprtotonation of the 7-hydroxy group. It is a conjugate base of a hesperetin.


The molecule <smiles>[K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O</smiles> <smiles>[K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O</smiles> is A potassium salt that is the dipotassium salt of dichromic acid. It has the role of sensitiser . It has the role of allergen . It has the role of oxidising agent . It is also related to or classified as potassium salt .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O[C@H]6[C@H]([C@@H]([C@H](OC6O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a linear hexasaccharide consisting of D-mannosyl residues connected by two beta- and three alpha-1,2-linkages, obtained from Candida albicans cell-wall D-mannan.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a hexadecanoic acid.


The molecule <smiles>ClC1=CC=2C(=NC(C=3SC=C(N3)C=4N(C(=C(SC)C(C4OC)=O)C(=O)NCCOC(=O)C)C)=CC2)C=C1</smiles> <smiles>ClC1=CC=2C(=NC(C=3SC=C(N3)C=4N(C(=C(SC)C(C4OC)=O)C(=O)NCCOC(=O)C)C)=CC2)C=C1</smiles> is Lodopyridone B.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>CCCCCCNC(O)=O</smiles> <smiles>CCCCCCNC(O)=O</smiles> is an amino acid consisting of carbamic acid having an N-hexyl substituent. Its functional parent is carbamic acid . It is also related to or classified as amino acid .


The molecule <smiles>N[C@H](COP(O)(O)=O)C(O)=O</smiles> <smiles>N[C@H](COP(O)(O)=O)C(O)=O</smiles> is the D-enantiomer of O-phosphoserine. It is a conjugate acid of O-phosphonatooxy-D-serine(2-) . It is also related to or classified as O-phosphoserine  .


The molecule <smiles>CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O</smiles> <smiles>CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O</smiles> is 1,4-bis(2-ethylhexyl) sulfosuccinate. It is also related to or classified as organosulfonic acid  . It is also related to or classified as diester  .


The molecule <smiles>C[C@H](CC[C@@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)OC(=O)C)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-en-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.


The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC2=CC=C(O)C=C2)CC=3C4=C(C=CC=C4)NC3</smiles> <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC2=CC=C(O)C=C2)CC=3C4=C(C=CC=C4)NC3</smiles> is Trans-cyclo-(D-tryptophanyl-L-tyrosyl). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CCCl)CO</smiles> is a primary alcohol that is butan-1-ol substituted by a chloro group at position 4. It has a role as a metabolite. It is a primary alcohol and an organochlorine compound. It derives from a butan-1-ol.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-38832. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CCCNC(N)=N)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N</smiles> <smiles>N[C@@H](CCCNC(N)=N)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N</smiles> is A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-arginine. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as L-arginine ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>C1C2(CN1C(=O)C3=CN=CC=C3)[C@@H]([C@H](N2CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1C(=O)C3=CN=CC=C3)[C@@H]([C@H](N2CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(3-pyridinyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])NP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is dianion of N-adenylylanthranilic acid arising from deprotonation of the carboxy and phosphoramidate OH groups; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organic phosphoramidate anion. It is a conjugate base of a N-adenylylanthranilic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as linoleoyl. It is a 2,3-diacyl-sn-glycerol and a dilinoleoylglycerol. It derives from a linoleic acid. It is an enantiomer of a 1,2-dilinoleoyl-sn-glycerol.


The molecule <smiles>COC(=O)CC(O)c1c(C)c2=CC3=[N+]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N+]7[Mg--]4(n56)n2c1=C8)C(C)=C3C=C</smiles> <smiles>COC(=O)CC(O)c1c(C)c2=CC3=[N+]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N+]7[Mg--]4(n56)n2c1=C8)C(C)=C3C=C</smiles> is magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester. Its functional parent is magnesium protoporphyrin 13-monomethyl ester . It is a conjugate acid of magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester(1-) .  It is also related to or classified as methyl ester  . It is also related to or classified as magnesium porphyrin , dicarboxylic acid monoester .


The molecule <smiles>CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O</smiles> <smiles>CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O</smiles> is A hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and  a 3-hydroxy-3-methylbutyl group at position 8. Its functional parent is kievitone . It is also related to or classified as tertiary alcohol  . It is also related to or classified as hydroxyisoflavanone .


The molecule <smiles>CC(C)C(N)CC(O)=O</smiles> <smiles>CC(C)C(N)CC(O)=O</smiles> is A beta-amino acid that is pentanoic acid substituted at positions 3 and 4 by amino and methyl groups respectively. It has the role of human metabolite . It is also related to or classified as beta-amino acid .


The molecule <smiles>O=C(O)C1=C(NC[C@@H](O)COC2=CC=C(C(C3=CC=C(OC[C@H](O)CNC4=C(C(=O)O)C=CC=C4)C=C3)(C)C)C=C2)C=CC=C1</smiles> <smiles>O=C(O)C1=C(NC[C@@H](O)COC2=CC=C(C(C3=CC=C(OC[C@H](O)CNC4=C(C(=O)O)C=CC=C4)C=C3)(C)C)C=C2)C=CC=C1</smiles> is (9R, 22R)-bisphenol A bis (9, 22-hydroxy-10, 23-anthranilicacid-propyl). It is also related to or classified as diarylmethane .


The molecule <smiles>C[C@H]([C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=C3C(=C2)C=CC=C3O)O)OC(=O)C</smiles> is a member of the class of anthracenes that is 3,8,9-trihydroxy-3-methyl-3,4-dihydroanthracen-1(2H)-one which is substituted at position 4 by a 1-acetoxyetyl group and in which the acetoxy-bearing carbon has R configuration while the remaining two chiral centres have S configuration. A putative precursor in the biosynthesis of julichrome Q6-6. The corresponding 8-glucuronide has been isolated from a soil-derived strain of Streptomyces sp. It has a role as a fungal metabolite. It is a member of anthracenes, a carbotricyclic compound, an acetate ester, a tertiary alcohol, a member of phenols, a cyclic ketone and a polyketide.


The molecule <smiles>CC(=C)[C@H](CCC(=O)C)CC(=O)O</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3R)-configuration. It derives from a (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of a (3R)-3-isopropenyl-6-oxoheptanoate. It is an enantiomer of a (3S)-3-isopropenyl-6-oxoheptanoic acid.


The molecule <smiles>O=C1NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@H](C3)C</smiles> <smiles>O=C1NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@H](C3)C</smiles> is Aristeromycin M. It is also related to or classified as nucleobase-containing molecular entity , carbohydrate derivative .


The molecule <smiles>[H]C(=C([H])c1ccccc1)C(=O)c1ccccc1</smiles> <smiles>[H]C(=C([H])c1ccccc1)C(=O)c1ccccc1</smiles> is A member of the class of chalcones that is acetophenone in which one of the methyl hydrogens has been replaced by a benzylidene group. It has the role of plant metabolite . It is also related to or classified as chalcones  . It is also related to or classified as styrenes .


The molecule <smiles>C(CCCCCCCCCCO)CCCCC(O)=O</smiles> <smiles>C(CCCCCCCCCCO)CCCCC(O)=O</smiles> is an omega-hydroxy-long-chain fatty acid that is hexadecanoic acid (also known as palmitic acid) which is substituted at position 16 by a hydroxy group. It is a key monomer of cutin in the plant cuticle. It has the role of plant metabolite . It is a conjugate acid of 16-hydroxyhexadecanoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as hydroxypalmitic acid .


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C</smiles> is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 20-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.


The molecule <smiles>CC\\1(C2=CC=CC=C2N(/C1=C/C=C/C3=CC=[N+](C4=CC=CC=C34)CCCS(=O)(=O)[O-])C)C</smiles> is a fluorogenic cyanine dye in which N-(3-sulfopropyl)quinolinium is linked to a 1,3,3-trimethyldihydroindole via a propan-1-yl-3-ylidene chain to form a conjugated system. It has a role as a fluorescent dye. It is a quaternary ammonium salt, a cyanine dye and a zwitterion.


The molecule <smiles>C1COCCOCCOCCOCCOCCO1</smiles> <smiles>C1COCCOCCOCCOCCOCCO1</smiles> is A crown ether that is cyclooctadecane in which the carbon atoms at positions 1, 4, 7, 10, 13 and 16 have been replaced by oxygen atoms. It has the role of phase-transfer catalyst . It is also related to or classified as saturated organic heteromonocyclic parent , crown ether .


The molecule <smiles>CCO</smiles> is a primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group. It has a role as an antiseptic drug, a polar solvent, a neurotoxin, a central nervous system depressant, a teratogenic agent, a NMDA receptor antagonist, a protein kinase C agonist, a disinfectant, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol, an alkyl alcohol, a volatile organic compound and a member of ethanols. It is a conjugate acid of an ethoxide.


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)SO)C(=O)[O-]</smiles> is a L-histidine derivative that is ergothioneine in which the thiol hydrogen has been replaced by a hydroxy group. It is a SO-thioperoxol, an amino-acid betaine and a L-histidine derivative. It derives from an ergothioneine.


The molecule <smiles>C=1(C=C(C(=CC1)O)CO)O</smiles> <smiles>C=1(C=C(C(=CC1)O)CO)O</smiles> is an aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of apoptosis inhibitor . It has the role of fungal metabolite . Its functional parent is hydroquinone . Its functional parent is benzyl alcohol . It is also related to or classified as phenols  . It is also related to or classified as aromatic primary alcohol  .


The molecule <smiles>O1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)[C@H](NC(=O)C)[C@@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)[C@H](NC(=O)C)[C@@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)[C@H]1CO</smiles> is an amino pentasaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose, and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->4), (1->3), and (1->4) glycosidic bonds and in which the hydroxy group at position 3 of the non-terminal 2-acetamido-2-deoxy-beta-D-glucopyranose moiety has been to the corresponding alpha-D-galactopyranoside.  It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as acetamides , amino pentasaccharide .


The molecule <smiles>C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 5 and 6. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.


The molecule <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O</smiles> <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O</smiles> is A hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 5, 7, 2' and 4' and a prenyl group at position 8. It has the role of metabolite . It has the role of phytoalexin . It has the role of antineoplastic agent . It is a conjugate acid of kievitone-7-olate . It is also related to or classified as hydroxyisoflavanone .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C([O-])=O)C([O-])=O</smiles> is the organophosphate oxoanion of overall charge -3 formed from lipid II [undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine] at pH 7.3. It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>S=C1SC[C@](N1C=2C3=C(OC)C=CC=C3NC2)(O)C(=O)O</smiles> <smiles>S=C1SC[C@](N1C=2C3=C(OC)C=CC=C3NC2)(O)C(=O)O</smiles> is 4-hydroxy-3-(4-methoxy-1H-indol-3-yl)-2-thioxothiazolidine-4-carboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)[NH3+]</smiles> is the L-enantiomer of isoleucinium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-isoleucine. It is an enantiomer of a D-isoleucinium.


The molecule <smiles>C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl</smiles> is a member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively. It has a role as a disinfectant, an antiseptic drug, an antimicrobial agent, an environmental contaminant and a xenobiotic. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas. It derives from a 1,3-diphenylurea.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[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](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[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](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy groups at positions 2, 3 and 6 of the mannosyl residue have been glycosylated by a beta-D-xylopyranosyl residue, an N-acetyl-beta-D-glucopyranosaminyl-(1->2)-alpha-D-mannopyranosyl group and an alpha-D-mannopyranosyl residue respectively, while the GlcNAc residue at the reducing end carries also an alpha-L-fucosyl residue attached via a (1->3)-linkage. It is also related to or classified as alpha-L-Fucp-(1->3)-{beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , amino sugar .


The molecule <smiles>COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> <smiles>COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A monomethoxyflavone that is the 3'-O-methyl derivative of myricetin. It has the role of metabolite . Its functional parent is myricetin . It is a conjugate acid of laricitrin(1-) . It is also related to or classified as 5'-hydroxy-3'-methoxyflavone  . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as 3'-methoxyflavones  . It is also related to or classified as pentahydroxyflavone .


The molecule <smiles>C(C(=O)[C@H]([C@@H](C(=O)C(=O)O)O)O)O</smiles> is a diketoaldonic acid. It has a role as an Escherichia coli metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2,5-didehydro-D-gluconate.


The molecule <smiles>O=C(O)C1(O)OC(C(OC(=O)C)C(O)CO)C(NC(=O)C)C(O)C1</smiles> <smiles>O=C(O)C1(O)OC(C(OC(=O)C)C(O)CO)C(NC(=O)C)C(O)C1</smiles> is N-acetyl-7-O-acetylneuraminic acid. It is a conjugate acid of N-acetyl-7-O-acetylneuraminate . It is also related to or classified as N-acetyl-O-acetylneuraminic acid .


The molecule <smiles>N1=C(C(=C(N1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)NCC(C)=C)[S@+]([O-])C(F)(F)F)C#N</smiles> <smiles>N1=C(C(=C(N1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)NCC(C)=C)[S@+]([O-])C(F)(F)F)C#N</smiles> is A 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-methylprop-2-en-1-yl)amino]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has S configuration at the sulfoxide. It is also related to or classified as 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-methylprop-2-en-1-yl)amino]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile  .


The molecule <smiles>C(C[NH3+])C[NH3+]</smiles> is an alkane-alpha,omega-diammonium(2+) that is the dication of trimethylenediamine arising from protonation of both nitrogens. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a trimethylenediamine.


The molecule <smiles>O=C(CCC/C=C\C\C=C/C=C/C(C/C=C\CCCCC)OO)OC(CO)CO</smiles> <smiles>O=C(CCC/C=C\C\C=C/C=C/C(C/C=C\CCCCC)OO)OC(CO)CO</smiles> is 12-HPETE 2-glyceryl ester. Its functional parent is 2-arachidonoylglycerol . It is also related to or classified as 2-monoglyceride  .


The molecule <smiles>CCCCC/C=C\\CCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O</smiles> is a teicoplanin A2 that has (4Z)-dec-4-enoyl as the variable N-acyl group. It has a role as a bacterial metabolite.


The molecule <smiles>[NH3+]CC(=O)COP([O-])([O-])=O</smiles> <smiles>[NH3+]CC(=O)COP([O-])([O-])=O</smiles> is conjugate base of 3-amino-2-oxopropyl phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Oc1cc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c([O-])c1</smiles> <smiles>Oc1cc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c([O-])c1</smiles> is A phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[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)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9S,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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=NC(=C1)C2=CC(=O)C=C(N2)/C=N/O</smiles> is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, an aldoxime and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.


The molecule <smiles>C(C(CN)O)C(=O)O</smiles> is a gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent. It is a gamma-amino acid and a 3-hydroxy monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 4-amino-3-hydroxybutanoate. It is a tautomer of a gamma-amino-beta-hydroxybutyric acid zwitterion.


The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC(=C5)O)NC42)[H])CC)[H])C(OC)=O</smiles> <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC(=C5)O)NC42)[H])CC)[H])C(OC)=O</smiles> is an organic heteropentacyclic compound that is coronaridine in which the hydrogen of the indole moiety that is para- to the indole nitrogen has been replaced by a hydroxy group. It has the role of plant metabolite . It has the role of phytoestrogen . Its functional parent is (-)-coronaridine . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , alkaloid ester , secondary amino compound , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CNC(=O)C3=CC=CC=C3F</smiles> <smiles>C1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CNC(=O)C3=CC=CC=C3F</smiles> is 2-fluoro-N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>ClCc1nccn1Cc1ccccc1</smiles> <smiles>ClCc1nccn1Cc1ccccc1</smiles> is an imidazole derivative containing benzyl and chloromethyl substituents at positions 1 and 2, respectively. It is also related to or classified as imidazoles .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as octadecanoyl (stearoyl). It has a role as a human blood serum metabolite. It is a lysophosphatidylethanolamine 18:0 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from an octadecanoic acid. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=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 very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tricosanoic acid. It derives from a tricosanoic acid. It is a conjugate acid of a tricosanoyl-CoA(4-).


The molecule <smiles>[C@@]12([C@@]([C@@]3([C@@](CC(=O)CC3)(CC1)[H])C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O)[H])[H]</smiles> <smiles>[C@@]12([C@@]([C@@]3([C@@](CC(=O)CC3)(CC1)[H])C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O)[H])[H]</smiles> is A 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has the role of vasodilator agent . It has the role of androgen . 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 17beta-hydroxyandrostan-3-one  .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO</smiles> is an amino pentasaccharide consisting of alpha-L-fucoopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages and in which the hydroxy group at position 6 of the acetamidogalactopyranose moiety has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. Its functional parent is beta-D-Galp-(1->3)-[beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc . Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc . It is also related to or classified as acetamides , oligosaccharide sulfate , amino pentasaccharide .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by two (1->6) glycosidic bonds. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-D-galactose.


The molecule <smiles>NC(=O)NCNC(O)=O</smiles> <smiles>NC(=O)NCNC(O)=O</smiles> is N-(carboxyaminomethyl)urea. It is a conjugate acid of N-(carboxylatoaminomethyl)urea . It is also related to or classified as ureas .


The molecule <smiles>S(OC=1C=C(OC2OC(C(O)C(O)C2O)CO)C=C(C1)/C=C\C3=CC=C(O)C=C3)(O)(=O)=O</smiles> <smiles>S(OC=1C=C(OC2OC(C(O)C(O)C2O)CO)C=C(C1)/C=C\C3=CC=C(O)C=C3)(O)(=O)=O</smiles> is (Z)-Resveratrol 3-glucoside 5-sulfate. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>O=C(CCCCN)[H]</smiles> <smiles>O=C(CCCCN)[H]</smiles> is an omega-aminoaldehyde that is pentanal which is substituted at position 5 by an amino group. It is an intermediate in the biosynthesis of L-lysine derived alkaloids. It has the role of plant metabolite . It is also related to or classified as omega-aminoaldehyde  .


The molecule <smiles>[H][C@]12C[C@H](O)[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4</smiles> <smiles>[H][C@]12C[C@H](O)[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4</smiles> is an ent-kaurane diterpenoid that is ent-kaur-16-en-19-oic acid carrying an additional 7alpha-hydroxy substituent. It is a conjugate acid of ent-7alpha-hydroxykaur-16-en-19-oate . It is also related to or classified as ent-kaurane diterpenoid .


The molecule <smiles>[H]C1(OC(O)(C(=O)O)CC(O)C1NC(=O)C)C(O)C(O)COC(=O)C</smiles> <smiles>[H]C1(OC(O)(C(=O)O)CC(O)C1NC(=O)C)C(O)C(O)COC(=O)C</smiles> is N-acetyl-9-O-acetylneuraminic acid. It is a conjugate acid of N-acetyl-9-O-acetylneuraminate . It is also related to or classified as N-acetyl-O-acetylneuraminic acid .


The molecule <smiles>COC(=O)[C@@H]([C@@H]1CCCCN1)C2=CC=CC=C2</smiles> is a methyl phenyl(piperidin-2-yl)acetate that has R configuration alpha to the carbonyl group and S configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (S)-phenyl[(R)-piperidin-2-yl]acetate.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O</smiles> is a dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2. It has a role as a chromophore, a dye and a plant metabolite.


The molecule <smiles>O1[C@H](C(OCC=C(C)C)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@H]3CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C)O2</smiles> <smiles>O1[C@H](C(OCC=C(C)C)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@H]3CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C)O2</smiles> is Terpendole D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O</smiles> is A anhydrohexose that is the 1,6-anhydro-derivative of beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite . It has the role of biomarker . It has the role of human metabolite . It is also related to or classified as anhydrohexose  .


The molecule <smiles>CC(CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CC(CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is an organic disulfide in which the disulfide bond links two units of captopril. It is a secondary metabolite of captopril. It has the role of metabolite . Its functional parent is captopril . It is also related to or classified as organic disulfide  .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)NC(=C2C(=NC3=CC=C(C=C3)CN4CCCCC4)C5=CC=CC=C5)O</smiles> is an oxindole that is indolin-2-one which is substituted at position 5 by an (ethylsulfonyl)nitrilo group and at position 2 by a methylidene group, which is itself substituted by a phenyl group and a [4-(piperidin-1-ylmethyl)phenyl]amino group. An Aurora B kinase inhibitor, it is used to inhibit chromosome alignment and segregation. It has a role as an Aurora kinase inhibitor. It is a member of oxindoles, a member of piperidines, a sulfonamide, an enamine and a tertiary amino compound.


The molecule <smiles>CC(C)C[C@H](C(=O)NCC(=O)N1CCC(CC1)C2=CC(=NN2C)C3=C(C(=C(C=C3)OCC4=CC=C(O4)C(=O)O)Cl)Cl)N=C(N)N</smiles> is a leucine derivative obtained by fpormal condensation of the secondary amino group of 5-({2,3-dichloro-4-[1-methyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl]phenoxy}methyl)-2-furoic acid and the carboxy group of N-amidino-L-leucylglycine It is a member of guanidines, a furoic acid, a pyrazolylpiperidine, a glycine derivative, a dichlorobenzene and a D-leucine derivative.


The molecule <smiles>COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC.Cl</smiles> is a hydrochloride salt obtained by mixing equimolar amounts of RS 39604 with hydrochloric acid. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has a role as a serotonergic antagonist. It contains a RS 39604(1+).


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-38867. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-hydroxycholest-5-en-26-oate in which the stereocentre at position 25 has R-configuration. It is a conjugate base of a (25R)-3beta-hydroxycholest-5-en-26-oic acid.


The molecule <smiles>S(Sc1nc2ccccc2s1)c1nc2ccccc2s1</smiles> <smiles>S(Sc1nc2ccccc2s1)c1nc2ccccc2s1</smiles> is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-benzothiazole-2-thiol. It is used as an accelerator in the rubber industry. It has the role of allergen . Its functional parent is 1,3-benzothiazole-2-thiol . It is also related to or classified as organic disulfide  . It is also related to or classified as benzothiazoles .


The molecule <smiles>NCC(O)=O</smiles> <smiles>NCC(O)=O</smiles> is the simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain. It has the role of neurotransmitter . It has the role of micronutrient . It has the role of nutraceutical . It has the role of hepatoprotective agent . It has the role of EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor . It has the role of NMDA receptor agonist . It has the role of fundamental metabolite . It is a conjugate acid of glycinate .   It is also related to or classified as alpha-amino acid  . It is also related to or classified as serine family amino acid , proteinogenic amino acid .


The molecule <smiles>CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C</smiles> is a racemate comprising equimolar amounts of R- and S-monastrol. It has a role as an antineoplastic agent, an EC 3.5.1.5 (urease) inhibitor, an antileishmanial agent and an antimitotic. It contains a (R)-monastrol and a (S)-monastrol.


The molecule <smiles>C(Cc1ccccc1)NCc1ccccc1</smiles> <smiles>C(Cc1ccccc1)NCc1ccccc1</smiles> is an aromatic amine that is 2-phenylethanamine in which one of the hydrogens attached to the amino group is substituted by a benzyl group. It is also related to or classified as secondary amine  .


The molecule <smiles>O=C1O[C@H]2[C@H](O[C@@H](C2)C)C=3C1=C(O)C=4C(O)=C(C(=O)C(C4C3)=O)C5=C(O)C6=C(O)C=7C(=O)O[C@@H]8C[C@H](O[C@@H]8C7C=C6C=C5OC)C</smiles> <smiles>O=C1O[C@H]2[C@H](O[C@@H](C2)C)C=3C1=C(O)C=4C(O)=C(C(=O)C(C4C3)=O)C5=C(O)C6=C(O)C=7C(=O)O[C@@H]8C[C@H](O[C@@H]8C7C=C6C=C5OC)C</smiles> is Lichenicolin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>BrC=1C=C(F)C(NC=2C(F)=C3N=CN(C3=CC2C(=O)NOCCO)C)=CC1</smiles> <smiles>BrC=1C=C(F)C(NC=2C(F)=C3N=CN(C3=CC2C(=O)NOCCO)C)=CC1</smiles> is A member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the  treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor .    It is also related to or classified as hydroxamic acid ester  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzimidazoles , bromobenzenes , secondary amino compound .


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


The molecule <smiles>[Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1</smiles> <smiles>[Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1</smiles> is the hydrochloride salt of biperiden. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It has the role of parasympatholytic .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as piperidines , hydrochloride .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamino-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a lactose and a beta-D-GlcpNAc-(1->4)-beta-D-Galp.


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C</smiles> is a bile acid anion that is the conjugate base of 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid.


The molecule <smiles>Br[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C(=C(C3C([C@H]2C1)=O)O)C)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Br)C)(C)C</smiles> <smiles>Br[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C(=C(C3C([C@H]2C1)=O)O)C)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Br)C)(C)C</smiles> is Napyradiomycin CNQ525.600. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC=2N=CC(=NC2)Cl</smiles> <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC=2N=CC(=NC2)Cl</smiles> is A sulfonamide containing a 5-chloropyrazin-2-yl moiety linked to the amide nitrogen; principally used in veterinary medicine. It is also related to or classified as sulfonamide  .


The molecule <smiles>[Br-].Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1</smiles> <smiles>[Br-].Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1</smiles> is the bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium. It has the role of dye . It has the role of colorimetric reagent . It is also related to or classified as organic bromide salt .


The molecule <smiles>O([C@H](COC(CCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O([C@H](COC(CCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A triacyl-sn-glycerol in which the 1-acyl group is heptadecanoyl while the 2- and 3-acyl groups are oleoyl. It has the role of human blood serum metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 53:2  .


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


The molecule <smiles>O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](OC(=O)CCCCC(C)C)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCNC(=NC)NC)C</smiles> <smiles>O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](OC(=O)CCCCC(C)C)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCNC(=NC)NC)C</smiles> is 23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester. It is also related to or classified as macrolide  .


The molecule <smiles>CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4.Cl</smiles> is the hydrochloride salt of flavoxate. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It contains a flavoxate(1+).


The molecule <smiles>C1=C2C=CC(=NC2=C(C=C1)N3CCC(CC3)N)N4C=5C=CC(=CC5N=C4)OCC6(COC6)C</smiles> <smiles>C1=C2C=CC(=NC2=C(C=C1)N3CCC(CC3)N)N4C=5C=CC(=CC5N=C4)OCC6(COC6)C</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 8-(4-aminopiperidin-1-yl)quinolin-2-yl group at position 1 and by a (3-methyloxetan-3-yl)methoxy group at position 5. It is an inhibitor of type III tyrosine kinases, PDGFRalpha/beta and FLT3 (IC50 of 11, 3.2, and 4 nM). Currently under clinical development for the treatment of acute myeloid leukemia. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as benzimidazoles , quinolines , aromatic ether , oxetanes , aminopiperidine , tertiary amino compound .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as triterpene  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H](O8)OC[C@@H]9[C@H]([C@@H](C(O9)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)O)O)O</smiles> is a branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.


The molecule <smiles>CC(=O)OCC1=CC(=C(C(=C1)OC)OC(=O)C)OC</smiles> is a phenyl acetate that is the diacetate ester derivative of syringyl alcohol. It is a dimethoxybenzene and a member of phenyl acetates. It derives from a syringyl alcohol.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(OC5OC(C(O)C(O)C5O)CO)C=C3O)CC=C(C)C)COC6OC(C(O)C(O)C6O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(OC5OC(C(O)C(O)C5O)CO)C=C3O)CC=C(C)C)COC6OC(C(O)C(O)C6O)C</smiles> is 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC/C=C\CC</smiles> <smiles>OC/C=C\CC</smiles> is A 2-penten-1-ol in which the double bond has (Z)-configuration. It is a volatile compound found in green tea, virgin olive oil, and broccoli. It is also used as a fragrance ingredient cosmetics, shampoos and soaps as well as in non-cosmetic products such as household cleaners and detergents. It has the role of insect attractant . It has the role of flavouring agent . It has the role of fragrance . It has the role of mammalian metabolite . It has the role of plant metabolite . It has the role of human metabolite .  It is also related to or classified as 2-penten-1-ol  . It is also related to or classified as volatile organic compound .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1C(C)C)CC2=CC=CC=C2</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1C(C)C)CC2=CC=CC=C2</smiles> is Cyclo-(L-Phe-L-Val). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-choloyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-choloyl-4'-phosphopantetheine.


The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2ccc(O)cc2o1</smiles> <smiles>COc1cc(ccc1O)-c1cc(=O)c2ccc(O)cc2o1</smiles> is A dihydroxyflavone that is the 5-deoxy-derivative of 4',5,7-trihydroxy-3'-methoxyflavone (chrysoeriol). It has the role of plant metabolite . Its functional parent is 4',5,7-trihydroxy-3'-methoxyflavone . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone .


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


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


The molecule <smiles>O=C(OC)CC[C@H](CCCCCCC(C)C)C</smiles> <smiles>O=C(OC)CC[C@H](CCCCCCC(C)C)C</smiles> is methyl 4,11-dimethyldodecanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>OCC(=C(CC)[H])[H]</smiles> <smiles>OCC(=C(CC)[H])[H]</smiles> is A primary allylic alcohol that is 2-pentene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as alkenyl alcohol .


The molecule <smiles>[H][C@](O)(CO)[C@]([H])(O)CC=O</smiles> <smiles>[H][C@](O)(CO)[C@]([H])(O)CC=O</smiles> is 2-deoxy-L-arabinose. Its functional parent is L-arabinose . It is also related to or classified as deoxypentose  .


The molecule <smiles>[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C(O)=O</smiles> <smiles>[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C(O)=O</smiles> is A 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position. It has the role of luciferin . It is a conjugate acid of Photinus luciferin(1-) .   It is also related to or classified as imidothioate  . It is also related to or classified as benzothiazoles , 1,3-thiazolemonocarboxylic acid .


The molecule <smiles>CC/C=C\\CCCCCO</smiles> is a medium-chain primary fatty alcohol that is (Z)-non-6-ene carrying a hydroxy group at position 1. It has been found in muskmelon and watermelon. It has a role as a flavouring agent, a plant metabolite, a cosmetic and a pheromone. It is a medium-chain primary fatty alcohol, an alkenyl alcohol and a volatile organic compound.


The molecule <smiles>COc1cc(O)c2c(c1)oc1ccc(O)cc1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1ccc(O)cc1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 7 and a methoxy group at position 3. It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine and a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine(1+).


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man group. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , amino sugar .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H](C(O[C@@H]6CO)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H](C(O[C@@H]6CO)O)O)O</smiles> is N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-Fuc-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose(1-). It is also related to or classified as alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminide(1-)  .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)[O-])C)C(=O)OC)C)(C)C)C</smiles> is an enolate anion resulting from the deprotonation of the enol of andrastin D.Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin D.


The molecule <smiles>O=C1OC2=C(OC)C=C(C)C=C2C3=C1C=CC=4C3=CC(O)=CC4OC</smiles> <smiles>O=C1OC2=C(OC)C=C(C)C=C2C3=C1C=CC=4C3=CC(O)=CC4OC</smiles> is Childinin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1[C@H](OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)O[C@H]([C@H](C6=O)C)C)O)O)O)O)C</smiles> is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'R stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a member of phenols and a biaryl.


The molecule <smiles>Br[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C(=C(C3C([C@]2(C1)Cl)=O)O)C)C[C@@H]4[C@]5(O[C@@H](C4(C)C)CC5)C)(C)C</smiles> <smiles>Br[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C(=C(C3C([C@]2(C1)Cl)=O)O)C)C[C@@H]4[C@]5(O[C@@H](C4(C)C)CC5)C)(C)C</smiles> is Napyradiomycin CNQ525.554. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H](C(O[C@@H]5CO)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H](C(O[C@@H]5CO)O)O)O</smiles> is N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose(1-). It is also related to or classified as alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminide(1-)  .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as glucosamine 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=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C(=C(C(=C1)C2=CC=CC=C2)OC)O)C3=CC(=C(C=C3)O)O</smiles> is a para-terphenyl that is the 4''-dehydro derivative of 3-hydroxyterphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene. It derives from a 3-hydroxyterphenyllin.


The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is pentacosanoic acid substituted by a methyl group at position 24. It is a very long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It derives from a pentacosanoic acid.


The molecule <smiles>O=C1[C@H](OC(=O)C)[C@H](O)C[C@H]([C@@H]1COC(=O)C)/C=C/C=C/CCC</smiles> <smiles>O=C1[C@H](OC(=O)C)[C@H](O)C[C@H]([C@@H]1COC(=O)C)/C=C/C=C/CCC</smiles> is 1,4-diacetoxypalitantin. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C([C@@H](CO)O)C(=O)C(=O)[O-]</smiles> is a ketoaldonate and a member of arabinonates. It derives from a D-arabinonate. It is a conjugate base of a 2-dehydro-3-deoxy-D-arabinonic acid.


The molecule <smiles>CC(C)C[C@H]([NH3+])C(O)=O</smiles> <smiles>CC(C)C[C@H]([NH3+])C(O)=O</smiles> is the L-enantiomer of leucinium. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-leucine . It is also related to or classified as leucinium  .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC(F)(F)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC(F)(F)F</smiles> is LSM-38872. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-linoleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 18:2. It derives from a linoleic acid. It is a tautomer of a 2-linoleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NC(C)C)C#C\C=C/C#C[C@]2(O)[C@H](O[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)cc4NC(=O)C(=C)OC)[C@H](O)[C@H](C)O3)C(=O)C(NC(=O)OC)=C1/C2=C\CSSSC</smiles> <smiles>[H][C@@]1(O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NC(C)C)C#C\C=C/C#C[C@]2(O)[C@H](O[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)cc4NC(=O)C(=C)OC)[C@H](O)[C@H](C)O3)C(=O)C(NC(=O)OC)=C1/C2=C\CSSSC</smiles> is A naturally occurring antibiotic and antitumor agent isolated from Actinomadura verrucosopora. Its chemical structure consists of a core bicyclo[7.3.1]tridecadiynene moiety containing a 1,5-diyn-3-ene as part of a ten-membered ring, a alpha,beta-unsaturated ketone with a bridgehead double bond and an attached allylic trisulfide. This ring system is attached at one end by a trisaccharide moiety and at the opposite end by a 2-deoxy-L-fucose-anthranilate  moiety. The trisaccharide consists of a hydroxyamino sugar which is connected to a isopropylamino sugar through a glycosidic linkage and a thiomethyl sugar through an NH-O linkage. It has the role of alkylating agent . It has the role of antineoplastic agent . It is also related to or classified as esperamicin .


The molecule <smiles>NO</smiles> <smiles>NO</smiles> is the simplest hydroxylamine, consisting of ammonia bearing a hydroxy substituent. It is an intermediate in the biological nitrification by microbes like bacteria. It has the role of nitric oxide donor . It has the role of nucleophilic reagent . It has the role of EC 1.1.3.13 (alcohol oxidase) inhibitor . It has the role of EC 4.2.1.22 (cystathionine beta-synthase) inhibitor . It has the role of bacterial xenobiotic metabolite . It has the role of EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor . It has the role of algal metabolite . It is a conjugate acid of hydroxyazanide . It is a conjugate acid of aminooxidanide . It is also related to or classified as hydroxylamines .


The molecule <smiles>COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC</smiles> is a benzylisoquinoline alkaloid that is (R)-norlaudanosoline in which the four phenolic hydrogens have been replaced by methyl groups. It is an aromatic ether, a benzylisoquinoline alkaloid, a benzyltetrahydroisoquinoline, a polyether and a secondary amino compound. It derives from a (R)-norlaudanosoline. It is a conjugate base of a (R)-tetrahydropapaverine(1+).


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C1(OC(O)(C(=O)O)CC(OC(=O)C)C1NC(=O)C)C(O)C(O)CO</smiles> <smiles>[H]C1(OC(O)(C(=O)O)CC(OC(=O)C)C1NC(=O)C)C(O)C(O)CO</smiles> is N-acetyl-4-O-acetylneuraminic acid. It is a conjugate acid of N-acetyl-4-O-acetylneuraminate . It is also related to or classified as N-acetyl-O-acetylneuraminic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol with oleoyl as 2-acyl group and palmitoyl as the 3-acyl group. It is a 2,3-diacyl-sn-glycerol and a 1-palmitoyl-2-oleoylglycerol. It is an enantiomer of a 1-palmitoyl-2-oleoyl-sn-glycerol.


The molecule <smiles>OC[C@H]1OC(C[C@@H]1O)OP(O)(O)=O</smiles> <smiles>OC[C@H]1OC(C[C@@H]1O)OP(O)(O)=O</smiles> is A 2-deoxyribose 1-phosphate with D-ribofuranose as the sugar. An intermediate in the metabolism of pyrimidine. It has the role of fundamental metabolite . Its functional parent is D-ribofuranose . It is a conjugate acid of 2-deoxy-D-ribofuranose 1-phosphate(2-) . It is also related to or classified as 2-deoxyribose 1-phosphate .


The molecule <smiles>C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\\CC/C=C1)/C</smiles> is a macrolide consisting of a 14-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica. It has a role as a metabolite, an actin polymerisation inhibitor and a toxin. It is a macrolide, a cyclic hemiketal, an oxabicycloalkane and a thiazolidinone.


The molecule <smiles>Cl.C[C@H](CN1CCCC1)C(=O)C1=CC=C(C=C1)C(F)(F)F</smiles> <smiles>Cl.C[C@H](CN1CCCC1)C(=O)C1=CC=C(C=C1)C(F)(F)F</smiles> is the hydrochloride salt of lanperisone. It is a muscle relaxant. It has the role of ferroptosis inducer . It has the role of antineoplastic agent . It has the role of calcium channel blocker . It has the role of voltage-gated sodium channel blocker . It has the role of muscle relaxant . It is also related to or classified as hydrochloride .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A beta-D-Xylp-(1->4)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose . Its functional parent is beta-D-xylose . It is also related to or classified as beta-D-Xylp-(1->4)-D-Glcp  .


The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@@H](C(=O)O3)C(=O)/C(=C/C)/C)C)Cl</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbut-2-enoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and an organochlorine 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)C4=CC=CC=C4NC)O</smiles> is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of N-methylanthranilic acid. It derives from a coenzyme A and a N-methylanthranilic acid. It is a conjugate acid of a N-methylanthraniloyl-CoA(4-).


The molecule <smiles>[C@@H]1(C=C([C@@H]2C([C@H]1C2)(C)C)CO)C=3C(=CC(=CC3OC)C(CCCCCC)(C)C)OC</smiles> <smiles>[C@@H]1(C=C([C@@H]2C([C@H]1C2)(C)C)CO)C=3C(=CC(=CC3OC)C(CCCCCC)(C)C)OC</smiles> is A carbobicyclic compound that is bicyclo[3.1.1]hept-2-ene which is substituted by a hydroxymethyl group at position 2, a 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl group at position 4, and two methyl groups at position 6 (the 1S,4S,5S stereoisomer). A highly selective and effective cannabinoid type-2 agonist and the enantiomer of HU-433. It has the role of CB2 receptor agonist . It has the role of antihypertensive agent . It has the role of bone density conservation agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as aromatic ether , bridged compound , carbobicyclic compound , synthetic cannabinoid .


The molecule <smiles>[C@H]1(O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N([14CH3])C)O)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]([C@H](OC([C@@H]([C@H]([C@@H]1C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C)C)=O)CC)(C)O)O</smiles> <smiles>[C@H]1(O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N([14CH3])C)O)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]([C@H](OC([C@@H]([C@H]([C@@H]1C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C)C)=O)CC)(C)O)O</smiles> is A (14)C-modified compound that is erythromycin A in which one of the methyl groups of the dimethylnitrilo group has a (14)C label. It is used in a breath test to detect liver cytochrome P450 enzyme (CYP3A4) activity in humans. It has the role of probe . It is also related to or classified as (14)C-modified compound , cyclic ketone , erythromycin .


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


The molecule <smiles>[Na+].[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O</smiles> is the organic sodium salt of 2,4-dinitrobenzenesulfonic acid. It is also related to or classified as organic sodium salt .


The molecule <smiles>O=C1C(O)=CC1=O</smiles> <smiles>O=C1C(O)=CC1=O</smiles> is Moniliformin. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N</smiles> is an aromatic amine that is thalidomide substituted at position 4 on the isoindole ring system by an amino group. Used for the treatment of multiple myeloma in patients who failed to respond to previous therapies. It has a role as an antineoplastic agent, an immunomodulator and an angiogenesis inhibitor. It is a dicarboximide, a member of isoindoles, a member of piperidones and an aromatic amine. It derives from a thalidomide.


The molecule <smiles>O=C1C=2C(O[C@H](C1)C)=C(OC)C3=CC(OC)=CC(=C3C2O)OC</smiles> <smiles>O=C1C=2C(O[C@H](C1)C)=C(OC)C3=CC(OC)=CC(=C3C2O)OC</smiles> is (2S)-5-hydroxy-6,8,10-trimethoxy-2-methyl-4H-2,3-dihydronaphtho[2,3-b]pyran-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C(C(=O)O)O)O)C</smiles> is a 2-hydroxy monocarboxylic acid that is mandelic acid carrying dimethylallyl and hydroxy substituents at positions 3 and 4 respectively. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxymandelate.


The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> is A ganglioside derivative that is ganglioside GM1 with a single bond instead of the C4=C5 double bond of sphingosine. Its functional parent is ganglioside GM1 . It is also related to or classified as ganglioside derivative .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[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)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10S)-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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>NC1(CC1)P(O)([O-])=O</smiles> <smiles>NC1(CC1)P(O)([O-])=O</smiles> is an organophosphonate oxoanion resulting from the removal of a proton from the phosphonic acid group of 1-aminocyclopropylphosphonic acid. Its functional parent is phosphonate(1-) . It is a conjugate acid of 1-aminocyclopropylphosphonate(2-) . It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>CC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid.


The molecule <smiles>Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(O)=O</smiles> <smiles>Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(O)=O</smiles> is A sulfonamide that is sulfanilamide substituted at the sulfonamide nitrogen by a 4-carboxyphenyl group. It has the role of allergen . Its functional parent is sulfanilamide .  It is also related to or classified as sulfonamide  . It is also related to or classified as benzoic acids .


The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O</smiles> is a chlorophenol that is phenol substituted by 5 chloro groups. It has a role as a human xenobiotic metabolite. It is an organochlorine pesticide, a member of pentachlorobenzenes, an aromatic fungicide and a chlorophenol. It derives from a pentachlorobenzene. It is a conjugate acid of a pentachlorophenolate.