The molecule <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxylic acid group of mycophenolic acid with the anomeric hydroxy group of beta-D-glucuronic acid. Its functional parent is mycophenolic acid . Its functional parent is beta-D-glucuronic acid . It is a conjugate acid of mycophenolic acid O-acyl-glucuronide(1-) .  It is also related to or classified as phenols  . It is also related to or classified as gamma-lactone  . It is also related to or classified as carboxylic ester  . It is also related to or classified as beta-D-glucosiduronic acid .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCCCOC(C)=O</smiles> <smiles>CCCCCC\C=C/CCCCCCCCCCOC(C)=O</smiles> is (Z)-octadec-11-enyl acetate. Its functional parent is (Z)-octadec-11-enol . It is also related to or classified as acetate ester  .


The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 11-oxo-HETE-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of an 11-oxo-ETE-CoA.


The molecule <smiles>COc1cc2C[C@H](CO)[C@@H](CO)[C@H](c3cc(OC)c(O)c(OC)c3)c2cc1O</smiles> <smiles>COc1cc2C[C@H](CO)[C@@H](CO)[C@H](c3cc(OC)c(O)c(OC)c3)c2cc1O</smiles> is A lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by two hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as polyphenol , dimethoxybenzene .


The molecule <smiles>C[NH+]1C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24</smiles> is an organic cation that is the conjugate acid of (R,R)-asenapine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R,R)-asenapine. It is an enantiomer of a (S,S)-asenapine(1+).


The molecule <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C=O</smiles> <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C=O</smiles> is A sesquiterpenoid aldehyde, an intermedediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua.  It is also related to or classified as aldehyde  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>[H]C(=O)c1cccc2ccccc12</smiles> <smiles>[H]C(=O)c1cccc2ccccc12</smiles> is A naphthaldehyde with a formyl group at position 1. It has the role of mouse metabolite . It is also related to or classified as naphthaldehyde .


The molecule <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(O)c(OC)c1</smiles> <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(O)c(OC)c1</smiles> is A  trimethoxyflavone that is tricin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . Its functional parent is 3',5'-di-O-methyltricetin . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .


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)NC(=O)C)O)CO)CO)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is a conjugate acid of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-) . It is also related to or classified as amino disaccharide , monocarboxylic acid .


The molecule <smiles>NC(=N)c1c[nH]c2nc(N)[nH]c(=O)c12</smiles> <smiles>NC(=N)c1c[nH]c2nc(N)[nH]c(=O)c12</smiles> is A pyrrolopyrimidine that is 7-deazaguanine bearing a carboxamidine substituent at the 7 position. Its functional parent is 7-carboxy-7-deazaguanine . It is also related to or classified as carboxamidine  . It is also related to or classified as pyrrolopyrimidine .


The molecule <smiles>COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O)c(OC)c1</smiles> is A lignan that is  tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as polyphenol , furofuran , dimethoxybenzene .


The molecule <smiles>CCOC(=O)CSCCC1NC(CS1)C(=O)O</smiles> is a dicarboxylic acid monoester that is the monoethyl ester of 2-{2-[(carboxymethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid. A mucolytic used in the treatment of chronic bronchopneumopathies and related conditions. It has a role as a mucolytic. It is a dicarboxylic acid monoester, a thiazolidinemonocarboxylic acid and an aliphatic sulfide.


The molecule <smiles>COCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)NC3CCCC3)CO)C4=CC=CC=C4</smiles> <smiles>COCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)NC3CCCC3)CO)C4=CC=CC=C4</smiles> is (2S,3S)-N-cyclopentyl-2-(hydroxymethyl)-6-(2-methoxy-1-oxoethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[SeH]</smiles> <smiles>C[SeH]</smiles> is an organoselenium compound that is a selenium analogue of methanol, comprising a methyl group covalently bound to a selenol group. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as organoselenium compound , one-carbon compound .


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)C)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A  flavonolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as polyphenol , dimethoxybenzene , flavonolignan .


The molecule <smiles>C[C@@H](C(=O)O)NCC(=O)O</smiles> is an L-alanine derivative that is L-alanine in which one of the hydrogens of the amino group is replaced by a carboxymethyl group. It is a marine metabolite which acts as a fish attractant. It has a role as a marine metabolite and an animal metabolite. It is an amino dicarboxylic acid and a L-alanine derivative. It derives from an iminodiacetic acid.


The molecule <smiles>NC(=[NH2+])c1c[nH]c2nc(N)[nH]c(=O)c12</smiles> <smiles>NC(=[NH2+])c1c[nH]c2nc(N)[nH]c(=O)c12</smiles> is A carboxamidinium ion that is the conjugate acid of 7-formamidino-7-deazaguanine, arising from selective protonation of the imino nitrogen; major species at pH 7.3. It is a conjugate acid of 7-formamidino-7-deazaguanine . It is also related to or classified as carboxamidinium ion .


The molecule <smiles>C[C@H]1C[C@@H]([C@@H]2C(=O)C3=C(C=CC=C3O[C@@]2([C@H]1O)C)O)O</smiles> is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a secondary alcohol and a member of phenols.


The molecule <smiles>COc1cc(ccc1O)[C@@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>COc1cc(ccc1O)[C@@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A flavonolignan isolated from the stems of natural product found in Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as polyphenol , dimethoxybenzene , flavonolignan .


The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1</smiles> <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1</smiles> is A beta-D-glucosiduronic acid that is the glucuronide conjugate of phenol. Its functional parent is phenol . It is also related to or classified as beta-D-glucosiduronic acid .


The molecule <smiles>CC(=CCC1=C(C=C(C=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)C</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 3', methoxy groups at positions 3 and 5' and a prenyl group at position 2'. Isolated from Tabernaemontana macrocarpa, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a flavone.


The molecule <smiles>CC(C)=CCCC(C)(OP(O)(=O)OP(O)(O)=O)C=C</smiles> <smiles>CC(C)=CCCC(C)(OP(O)(=O)OP(O)(O)=O)C=C</smiles> is linaloyl diphosphate. Its functional parent is linalool . It is also related to or classified as monoterpenyl phosphate .


The molecule <smiles>C(O)O</smiles> is the simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups. It is a member of methanediols, an aldehyde hydrate and a one-carbon compound.


The molecule <smiles>COc1cc(cc(OC)c1O[C@@H](CO)[C@@H](O)c1ccc(O)cc1)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>COc1cc(cc(OC)c1O[C@@H](CO)[C@@H](O)c1ccc(O)cc1)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A  flavonolignan  isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as polyphenol , dimethoxybenzene , flavonolignan .


The molecule <smiles>N[C@@H](COP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>N[C@@H](COP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O</smiles> is A mannose phosphate in which in which the phosphate group of alpha-D-mannose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is also related to or classified as mannose phosphate , O-phosphoamino acid , L-serine derivative .


The molecule <smiles>CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O</smiles> is a cephalosporin with ({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl and (2-amino-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. A third generation beta-lactam cephalosporin antibiotic, it is active against a broad spectrum of both Gram positive and Gram negative bacteria. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.


The molecule <smiles>COc1cc(cc(OC)c1O[C@@H](CO)[C@H](O)c1ccc(O)cc1)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>COc1cc(cc(OC)c1O[C@@H](CO)[C@H](O)c1ccc(O)cc1)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A  flavonolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as polyphenol , dimethoxybenzene , flavonolignan .


The molecule <smiles>C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)OCCN)O)O)O)O)O)O)O)N)O)O)O)O</smiles> is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol monophosphate derivative and an oligosaccharide phosphate. It derives from a myo-inositol.


The molecule <smiles>CN(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>CN(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is A nucleotide-(amino alcohol) that is the N,N-dimethyl derivative of CDP-ethanolamine. Its functional parent is CDP-ethanolamine . It is a conjugate acid of CDP-N,N-dimethylethanolamine(1-) . It is also related to or classified as nucleotide-(amino alcohol)s , phosphoethanolamine .


The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as neolignan , furofuran , dimethoxybenzene .


The molecule <smiles>C1=CC=C(C(=C1)C2=C(C(=O)NC2=O)NC3=CC(=C(C=C3)O)Cl)[N+](=O)[O-]</smiles> is a member of the class of maleimides carrying 3-chloro-4-hydroxyphenylamino and 2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antioxidant, a neuroprotective agent and an apoptosis inducer. It is a member of maleimides, a member of nitrobenzenes, a member of phenols, a member of monochlorobenzenes, a substituted aniline and a secondary amino compound.


The molecule <smiles>[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C)C(C)(C)C=C</smiles> <smiles>[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C)C(C)(C)C=C</smiles> is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has the role of metabolite .  It is also related to or classified as acetate ester  . It is also related to or classified as ergot alkaloid .


The molecule <smiles>[H][C@]12[C@@H]3CCN1C[C@@H](O3)[C@@H]2NC</smiles> <smiles>[H][C@]12[C@@H]3CCN1C[C@@H](O3)[C@@H]2NC</smiles> is A loline alkaloid with formula C8H14N2O. It is also related to or classified as loline alkaloid  . It is also related to or classified as secondary amino compound .


The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A natural product found in Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as neolignan , furofuran , dimethoxybenzene .


The molecule <smiles>CCCCNC(=O)C(C(OC)OC)NC(=O)/C(=N\\OC)/C1=CC=CO1</smiles> is a monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, an acetal and a monocarboxylic acid amide.


The molecule <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is A ubiquinone having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the E- configuration. It has the role of ferroptosis inhibitor . It has the role of antioxidant . It has the role of human metabolite . It is also related to or classified as ubiquinones  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[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=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,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-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(ccc1O)[C@@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as neolignan , furofuran , dimethoxybenzene .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)O</smiles> is a 3-oxo monocarboxylic acid comprised of pristanic acid with an oxo group at C-3. It is a long-chain fatty acid, a methyl-branched fatty acid and a 3-oxo fatty acid.


The molecule <smiles>CC1=C[C@@H]2[C@H](C[C@H]1OO2)[C@@H](C)CCC=C(C)C</smiles> is a sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1S,4R,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an organic peroxide and a sesquiterpenoid. It derives from a hydride of a bisabolane.


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1ccc([C@H](O)[C@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O)c(OC)c2)c(OC)c1O</smiles> <smiles>COc1ccc([C@H](O)[C@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O)c(OC)c2)c(OC)c1O</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as neolignan , furofuran , dimethoxybenzene .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C78 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid.


The molecule <smiles>CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](C2C=C2)c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c(=O)o1</smiles> <smiles>CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](C2C=C2)c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c(=O)o1</smiles> is A pyranone that is 4-hydroxy-3-methyl-2H-pyran-2-one in which two of the hydrogens of the methyl group are replaced by a cycloprop-2-en-1-yl group and a 3-{[N-(tert-butoxycarbonyl)-beta-alanyl]amino}phenyl group (S-configuration) and in which the hydrogen at position 6 is replaced by a 1-phenylbutan-2-yl group (R-configuration). It has the role of HIV protease inhibitor . It is also related to or classified as anilide  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carbamate ester , cyclopropenes , 2-pyranones .


The molecule <smiles>COc1ccc([C@@H](O)[C@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O)c(OC)c2)c(OC)c1O</smiles> <smiles>COc1ccc([C@@H](O)[C@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O)c(OC)c2)c(OC)c1O</smiles> is A  neolignan isolated from Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as neolignan , furofuran , dimethoxybenzene .


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C=O)\\C)/C=C/C=C(\\C)/C=O</smiles> is an apo carotenoid sesquiterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'- and 15-positions. It is an enal, an apo carotenoid sesquiterpenoid and a dialdehyde.


The molecule <smiles>CCCN1[C@@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C=CC)CN(CC)C(=O)C3=CC=CC=N3</smiles> <smiles>CCCN1[C@@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C=CC)CN(CC)C(=O)C3=CC=CC=N3</smiles> is LSM-41279. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> <smiles>COc1cc(cc(OC)c1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as neolignan , furofuran , dimethoxybenzene .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-D-arabinofuranosyl residue at position 3 via a glycosidic linkage. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glycoside, an alpha-D-arabinoside, a monosaccharide derivative and a tetrahydroxyflavone.


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide comprising a chain of alpha-N-acetylneuraminyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactose residues linked sequentially (2->6) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also attached via a beta(1->3) linkage an  N-acetyl-beta-D-galactosaminyl-(1->4)-D-galactosyl disaccharide side-chain. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end galactose residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C[C@@H]([C@H]1C(=O)NC(=[NH2+])O1)C2=CNC3=CC=CC=C32</smiles> is an organic cation obtained by protonation at position 3 in the oxazole ring of N-demethylindolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a N-demethylindolmycin.


The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> <smiles>COc1cc(cc(OC)c1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A neolignan  isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as neolignan , furofuran , dimethoxybenzene .


The molecule <smiles>C([C@@H]([C@@H]1C(=O)C(=C(O1)[O])O)O)O</smiles> is an organic radical. It has a role as a mouse metabolite. It derives from a L-isoascorbic acid. It is a conjugate acid of a monodehydro-L-ascorbate(1-).


The molecule <smiles>COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as neolignan , furofuran , dimethoxybenzene .


The molecule <smiles>C(CC(=O)O)C(=O)CN.Cl</smiles> is a hydrochloride that is the monohydrochloride of 5-aminolevulinic acid. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as an antineoplastic agent, a photosensitizing agent, a dermatologic drug and a prodrug. It contains a 5-ammoniolevulinic acid.


The molecule <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-41277. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as neolignan , furofuran , dimethoxybenzene .


The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O</smiles> is a triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol B. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol B. It is a conjugate acid of a soyasapogenol B 3-O-beta-glucuronate.


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


The molecule <smiles>CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C([O-])=O</smiles> <smiles>CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C([O-])=O</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ile-Leu. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C</smiles> is an enniatin obtained from formal cyclocondensation of one N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine and two N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units. It is also related to or classified as enniatin .


The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(OC)c(OC)c1</smiles> <smiles>COc1cc(cc(OC)c1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(OC)c(OC)c1</smiles> is A lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trimethoxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as furofuran , methoxybenzenes .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)OC(=O)CCCCCCCCCCC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4O)OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)C)C)C</smiles> is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative and a dodecanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.


The molecule <smiles>CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C</smiles> is an enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units. It has the role of antimicrobial agent . It is also related to or classified as enniatin .


The molecule <smiles>C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)[O-])[Hg]O)C4=CC=CC=C4C([O-])=O)=O)Br.[Na+].[Na+]</smiles> <smiles>C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)[O-])[Hg]O)C4=CC=CC=C4C([O-])=O)=O)Br.[Na+].[Na+]</smiles> is an organic sodium salt that is 2,7-dibromo-4-hydroxymercurifluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. It has the role of antiseptic drug . It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCCC(CCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-hydroxy-2-oxononadecyl group. It is a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one and a secondary alcohol.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[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=C(C=C4)C(F)(F)F)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]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>CC(C)C[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C</smiles> <smiles>CC(C)C[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C</smiles> is an enniatin obtained from formal cyclocondensation of one N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-leucine and two N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units. It is also related to or classified as enniatin .


The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1O[C@H]([C@H](CO)[C@H]1CO)c1cc(OC)c(OC)c(OC)c1</smiles> <smiles>COc1cc(cc(OC)c1O)[C@@H]1O[C@H]([C@H](CO)[C@H]1CO)c1cc(OC)c(OC)c(OC)c1</smiles> is A  lignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as lignan  .  It is also related to or classified as phenols  . It is also related to or classified as oxolanes , methoxybenzenes .


The molecule <smiles>CCCCCCCCCCCCCC(CCCC(=O)O)O</smiles> is a hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) in which one of the hydrogens at position 5 has been replaced by a hydroxy group. It is a conjugate acid of a 5-hydroxyoctadecanoate.


The molecule <smiles>[NH3+][C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC([O-])=O</smiles> <smiles>[NH3+][C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC([O-])=O</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Tyr-Gly-Gly. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion  .


The molecule <smiles>[H][C@]12[C@@H]3CCN1C[C@@H](O3)[C@@H]2N</smiles> <smiles>[H][C@]12[C@@H]3CCN1C[C@@H](O3)[C@@H]2N</smiles> is A loline alkaloid with formula C7H12N2O. It is isolated from the plants Lolium cuneatum and Lolium temulentum. It is also related to or classified as loline alkaloid  . It is also related to or classified as primary amino compound .


The molecule <smiles>CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C</smiles> <smiles>CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C</smiles> is an enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units. It has the role of antimicrobial agent . It is also related to or classified as enniatin .


The molecule <smiles>COc1cc(cc(OC)c1O)[C@H]1OC[C@H]([C@@H]1CO)C(=O)c1cc(OC)c(O)c(OC)c1</smiles> <smiles>COc1cc(cc(OC)c1O)[C@H]1OC[C@H]([C@@H]1CO)C(=O)c1cc(OC)c(O)c(OC)c1</smiles> is A  lignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as lignan  . It is also related to or classified as polyphenol , dimethoxybenzene , aromatic ketone .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(=O)O1)O)O)O)O</smiles> is a galactonolactone that is the D-enantiomer of galactono-1,5-lactone. It is an aldono-1,5-lactone and a galactonolactone. It derives from a D-galactonic acid.


The molecule <smiles>COC1=CC(NC2=NC=CC(=N2)C2=C3C=CC(OC)=NN3N=C2)=CC(=C1)C(F)(F)F</smiles> <smiles>COC1=CC(NC2=NC=CC(=N2)C2=C3C=CC(OC)=NN3N=C2)=CC(=C1)C(F)(F)F</smiles> is A pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl group at position 3 and by a methoxy group at position 6. It is a human GSK-3beta, CDK2, CDK4, CLK1, CLK2, and CLK4 kinase inhibitor. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It has the role of EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as monomethoxybenzene , pyrimidines , pyrazolopyridazine , substituted aniline , secondary amino compound , (trifluoromethyl)benzenes , aromatic ether .


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O</smiles> is A beta-amyloid that ia a 42 amino acid polypeptide of sequence Asp Ala Glu Phe Arg His Asp Ser Gly Tyr Glu Val His His Gln Lys Leu Val Phe Phe Ala Glu Asp Val Gly Ser Asn Lys Gly Ala Ile Ile Gly Leu Met Val Gly Gly Val Val Ile Ala. It is also related to or classified as amyloid-beta .


The molecule <smiles>CCOC\C=C\c1cc2[C@H](CO)[C@H](Oc2c(OC)c1)c1ccc(O)c(OC)c1</smiles> <smiles>CCOC\C=C\c1cc2[C@H](CO)[C@H](Oc2c(OC)c1)c1ccc(O)c(OC)c1</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as neolignan , benzofurans .


The molecule <smiles>C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent, an anti-anaemic agent and an apoptosis inducer. It is an aminopyrimidine, a member of morpholines, a secondary amino compound, a tertiary amino compound, a member of benzamides and a nitrile.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> is A beta-amyloid that is a 40 amino acid polypeptide of sequence Asp Ala Glu Phe Arg His Asp Ser Gly Tyr Glu Val His His Gln Lys Leu Val Phe Phe Ala Glu Asp Val Gly Ser Asn Lys Gly Ala Ile Ile Gly Leu Met Val Gly Gly Val Val. It is also related to or classified as amyloid-beta .


The molecule <smiles>COc1cc(\C=C\CO)cc2[C@@H](CO)[C@@H](Oc12)c1cc(OC)c(OC)c(OC)c1</smiles> <smiles>COc1cc(\C=C\CO)cc2[C@@H](CO)[C@@H](Oc12)c1cc(OC)c(OC)c(OC)c1</smiles> is A neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as neolignan , benzofurans , methoxybenzenes .


The molecule <smiles>COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(CC(=O)C3=CC(=C(C=C3)O)OC)O)/C=C/CO</smiles> is a neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has a role as a metabolite and a histamine antagonist. It is a member of phenols, an aromatic ether, a beta-D-glucoside, a primary alcohol, a beta-hydroxy ketone, a secondary alcohol, a neolignan and an aromatic ketone.


The molecule <smiles>COc1cc(C=O)cc2[C@@H](CO)[C@@H](Oc12)c1cc(OC)c(O[C@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1</smiles> <smiles>COc1cc(C=O)cc2[C@@H](CO)[C@@H](Oc12)c1cc(OC)c(O[C@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1</smiles> is A neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as primary alcohol  . It is also related to or classified as aldehyde  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as neolignan , benzofurans .


The molecule <smiles>C(CSCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)C(=O)N</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is an aliphatic sulfide, a glycoside, a disaccharide derivative and a monocarboxylic acid amide.


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


The molecule <smiles>C[C@H](CC[NH3+])[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>C[C@H](CC[NH3+])[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy group and protonation of the three amino groups of N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine; major species at pH 7.3. It is a conjugate acid of N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine . It is also related to or classified as peptide cation .


The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)C(O)=O</smiles> <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)C(O)=O</smiles> is A  neolignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .   It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as benzoic acids , neolignan , dimethoxybenzene .


The molecule <smiles>CN(C)CCCl</smiles> is a tertiary amino compound consisting of one 2-chloroethyl and two methyl groups covalently bound to a nitrogen atom. It is a tertiary amino compound and an organochlorine compound. It is a conjugate base of a 2-dimethylammonioethyl chloride.


The molecule <smiles>CCCCCC\C=C/CCCCCCCCCCO</smiles> <smiles>CCCCCC\C=C/CCCCCCCCCCO</smiles> is (Z)-octadec-11-enol. It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as fatty alcohol 18:1  .


The molecule <smiles>C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O</smiles> <smiles>C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O</smiles> is an amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of (3R)-3-methyl-D-ornithine; major species at pH 7.3. It is a conjugate acid of (3R)-3-methyl-D-ornithine . It is also related to or classified as amino-acid cation .


The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(O)cc1OC</smiles> <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(O)cc1OC</smiles> is A lignan that consists of propane-1,3-diol substituted by a 4-hydroxy-3-methoxyphenyl substituent at position 1 and a 4-hydroxy-2,6-dimethoxyphenoxy substituent at position 2. It has been isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C</smiles> is a 3beta-sterol that is ergosta-7,22-dien-3-ol substituted by additional hydroxy groups at positions 5, 6 and 9 (3beta,5alpha,6beta,22E stereoisomer). It has been isolated from the endophytic fungus, Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a 3beta-sterol, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 9-hydroxy steroid.


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


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1cc2C[C@@H]3COc4cc(OC)c(O)c(OC)c4[C@@H]([C@@H]3CO)c2c(OC)c1O</smiles> <smiles>COc1cc2C[C@@H]3COc4cc(OC)c(O)c(OC)c4[C@@H]([C@@H]3CO)c2c(OC)c1O</smiles> is A lignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as lignan  . It is also related to or classified as polyphenol , aromatic ether .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O</smiles> is a dihydroxyanthraquinone that is 1,2-dihydroxyanthraquinone compound carrying an additional sulfo substituent at the 3-position. The monosodium salt is the biological stain 'alizarin red S'. It has a role as a histological dye. It is a dihydroxyanthraquinone and an organosulfonic acid. It is a conjugate acid of a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.


The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide composed of one L-tyrosine and two glycine residues joined in sequence. It has the role of metabolite . It is also related to or classified as tripeptide  .


The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C(OC(O1)C2(O)C34O)C(C)C(C)O</smiles> <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C(OC(O1)C2(O)C34O)C(C)C(C)O</smiles> is an  azaphilone found in Chaetomium globosum. It has the role of Chaetomium metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as gamma-lactone  .   It is also related to or classified as enone  . It is also related to or classified as organic heterotetracyclic compound , azaphilone .


The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Br)F)OCCCCN</smiles> is an analogue of vandetanib where the N-methylpiperidin-4-yl group is replaced by 4-aminomethyl. It is an aromatic ether, an organobromine compound, an organofluorine compound and a member of quinazolines. It derives from a vandetanib.


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-[(3S,9R,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>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]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O</smiles> is a member of the dihydrochalcones that is 3,2',4',6'-tetrahydroxy-4-methoxydihydrochalcone attached to a neohesperidosyl residue at position 4' via glycosidic linkage. It is found in sweet orange. It has a role as an environmental contaminant, a xenobiotic, a plant metabolite and a sweetening agent. It is a neohesperidoside, a disaccharide derivative and a member of dihydrochalcones.


The molecule <smiles>CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.


The molecule <smiles>C[C@@H]1C[C@H]([C@H](/C=C/[C@H]2[C@H](O2)C(=O)O1)O)O</smiles> is a 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8. Multiplolide A was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. It has a role as a metabolite and an antifungal agent. It is an epoxide, a lactone and a secondary alcohol.


The molecule <smiles>CC(=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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C</smiles> is a sterol 3-beta-D-glucoside in which the sterol is 3beta-hydroxypregn-5-en-20-one. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 20-oxo steroid. It derives from a pregnenolone.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> is 1-[(4S,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCS(=O)(=O)[O-]</smiles> is an alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl. It is a conjugate base of an ethanesulfonic acid.


The molecule <smiles>C([H])(=O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O</smiles> <smiles>C([H])(=O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O</smiles> is an arabinuronic acid having L-configuration. It is a conjugate acid of L-arabinuronate . It is also related to or classified as arabinuronic acid .


The molecule <smiles>[H+].C1=CC(=C(C(=C1)Cl)CO[C@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-isoconazole. It is a conjugate acid of a (S)-isoconazole. It is an enantiomer of a (R)-isoconazole(1+).


The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(O)O</smiles> is a C32 phosphomycoketide in which all five stereocentres have S-configuration. It derives from a C32 mycoketide. It is a conjugate acid of a phosphomycoketide C32(2-).


The molecule <smiles>CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O.Cl</smiles> is a hydrochloride resulting from the reaction of (R,R)-tramadol with 1 molar equivalent of hydrogen chloride; the (R,R)-enantiomer of the racemic opioid analgesic tramadol hydrochloride, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a nicotinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist and a serotonin uptake inhibitor. It contains a (R,R)-tramadol(1+). It is an enantiomer of a (S,S)-tramadol hydrochloride.


The molecule <smiles>CCN(CC)c1ccc2c(C)cc(=O)oc2c1</smiles> <smiles>CCN(CC)c1ccc2c(C)cc(=O)oc2c1</smiles> is coumarin 460. It has the role of fluorochrome . It is also related to or classified as 7-aminocoumarins .


The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> <smiles>CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> is N-[(2R,4aS,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O</smiles> is a hexahydroxy steroidal lactone obtained by hydrolysis of ouabain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 3beta-hydroxy steroid, a 1-hydroxy steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a 19-hydroxy steroid. It is a conjugate acid of an ouabagenin(1-). It derives from a hydride of a 5beta-cardanolide.


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


The molecule <smiles>CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)C)O</smiles> is a polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity. It has a role as a metabolite, a radical scavenger and an antibacterial agent. It is a beta-hydroxy ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 34:2 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CNC1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2</smiles> is an organic cation that is phenothiazin-5-ium substituted by dimethylamino and amino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure B'.


The molecule <smiles>CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]cc(NC(=O)c3cccnc3)c2c1</smiles> <smiles>CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]cc(NC(=O)c3cccnc3)c2c1</smiles> is N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}nicotinamide. Its functional parent is nicotinamide . It is also related to or classified as pyrrolopyridine , N-arylpiperazine , N-methylpiperazine .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A where the free primary hydroxy group of lipid A has a branched nonasaccharide attached. It is a member of lipid As and a dodecanoate ester. It is a conjugate acid of a galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-).


The molecule <smiles>CC1(C=C(C2=C(N1CCCCCC(=O)ON3C(=O)CCC3=O)C=C4C(=C2)C(=CC(=O)O4)C(F)(F)F)CS(=O)(=O)[O-])C</smiles> is a pyrrolidinone, an organosulfonate oxoanion and an organic heterotricyclic compound. It has a role as a fluorochrome.


The molecule <smiles>CCOC(=O)C1=C(C=C(C=C1C)O)O</smiles> <smiles>CCOC(=O)C1=C(C=C(C=C1C)O)O</smiles> is 2,4-dihydroxy-6-methylbenzoic acid ethyl ester. It is also related to or classified as 4-hydroxybenzoate ester  .


The molecule <smiles>C1=NC2=C(N1)C(=NC=N2)NCO</smiles> is a 6-alkylaminopurine that is adenine where one of the hydrogens of the amino group is replaced by a hydroxymethyl group. It has a role as a human metabolite. It is a 6-alkylaminopurine, a nucleobase analogue and a hemiaminal. It derives from an adenine.


The molecule <smiles>COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3OC</smiles> <smiles>COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3OC</smiles> is 7-methoxy-2-(2-methoxyphenyl)-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@H](CO1)[NH3+])O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is zwitterionic form of 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a tautomer of a 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate.


The molecule <smiles>C([C@H]1[C@H]([C@H](C(O1)(CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of L-tagatofuranose 6-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a bacterial metabolite. It is a conjugate base of a L-tagatofuranose 6-phosphate.


The molecule <smiles>CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.O.Cl.Cl</smiles> is a hydrate that is the monohydrate of the dihydrochloride salt of emetine. It has a role as an antimalarial, an antineoplastic agent, an antiprotozoal drug, an antiviral agent, an autophagy inhibitor, an emetic, a protein synthesis inhibitor and an anticoronaviral agent. It is a hydrate and a hydrochloride. It contains an emetine dihydrochloride.


The molecule <smiles>CC(C)C1=CC(=O)C(C)=CC1=O</smiles> <smiles>CC(C)C1=CC(=O)C(C)=CC1=O</smiles> is A member of the class of 1,4-benzoquinones that is 1,4-bezoquinone in which the hydrogens at positions 2 and 5 are replaced by methyl and isopropyl groups, respectively. It is a natural compound isolated from Nigella sativa which has demonstrated promising chemotherapeutic activity. It has the role of antioxidant . It has the role of antidepressant . It has the role of antineoplastic agent . It has the role of adjuvant . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It has the role of cardioprotective agent . It is also related to or classified as 1,4-benzoquinones  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(C)C</smiles> is a fatty acid ester obtained by the formal condensation of carboxy group of palmitic acid with propan-2-ol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a fatty acid ester and an isopropyl ester. It derives from a hexadecanoic acid.


The molecule <smiles>CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=C(C(=O)C(=C4)Cl)Cl)SC2)C(=O)O</smiles> is a first-generation cephalosporin antibiotic having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and [(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido side-groups located at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a member of thiadiazoles, a carboxylic acid and a member of 4-pyridones.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)N=N2)[C@@H](C)CO</smiles> is (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)OC2=NC3=C(C=C2)C=C(C=C3)OS(=O)(=O)C(F)(F)F</smiles> is a member of the class of quinolines that is 2,6-dihydroxyquinoline in which the hydroxy group at position 2 has been converted to the corresponding phenyl ether while that at position 6 has been converted to the corresponding triflate ester. It is a member of quinolines and a triflate ester. It contains a triflate group.


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O</smiles> is a naphthalenesulfonic acid that is naphthalene-1,3-disulfonic acid carrying additional hydroxy and (naphthalen-1-yl)diazenylsubstituents at positions 7 and 8 respectively. The disodium salt is the biological stain 'acid red 44'. It is an azo compound, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate.


The molecule <smiles>CC[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxybutanoic acid It is a conjugate base of a (R)-2-hydroxybutanoyl-CoA(4-).


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[S+](CC[C@@H](C(=O)O)N)CC(=O)O)O)O)N</smiles> is a sulfonium compound that is S-adenosyl-L-methionine in which one of the methyl hydrogens has been replaced by a carboxy group. It has a role as an Escherichia coli metabolite. It is a sulfonium compound and an organic cation. It derives from a S-adenosyl-L-methionine. It is a conjugate acid of a S-adenosyl-S-carboxymethyl-L-homocysteine dizwitterion.


The molecule <smiles>CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an (R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctanoic acid. Its functional parent is octanoyl-CoA . Its functional parent is (R)-3-hydroxyoctanoic acid . It is a conjugate acid of (R)-3-hydroxyoctanoyl-CoA(4-) . It is also related to or classified as (R)-3-hydroxyacyl-CoA  . It is also related to or classified as hydroxy fatty acyl-CoA .


The molecule <smiles>C1=CC(=CN=C1)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of 3-hydroxypyridine sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-hydroxypyridine sulfate.


The molecule <smiles>CC(C)C[C@H](C(=O)O)NC(=O)C</smiles> is the N-acetyl derivative of D-leucine. It is a N-acetyl-D-amino acid and a D-leucine derivative. It is a conjugate acid of a N-acetyl-D-leucinate. It is an enantiomer of a N-acetyl-L-leucine.


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-12646. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-alpha-D-galactosamine 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a N-acetyl-alpha-D-galactosamine 1-phosphate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxydocosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxydocosanoic acid. It is a 3-hydroxydocosanoyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxydocosanoyl-CoA(4-).


The molecule <smiles>CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C</smiles> is ergocristine in which a single bond replaces the double bond between positions 9 and 10. It is used as the mesylate salt for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It has a role as an adrenergic antagonist and a vasodilator agent. It derives from an ergocristine. It derives from a hydride of an ergotaman.


The molecule <smiles>C1=CC(=CC=C1CC2=C(C=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a flavonol 7-O-beta-D-glucoside that is quercetin substituted by a p-hydroxybenzyl group at position 6 and a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is isolated from the root barks of Cudrania tricuspidata and exhibits radical scavenging effects against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and anti-lipid peroxidation efficacy on human low-density lipoprotein by TBARS assay. It has a role as a metabolite and a radical scavenger. It is a flavonol 7-O-beta-D-glucoside and a monosaccharide derivative. It derives from a quercetin.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3</smiles> is 1-[(4S,7R,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).


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


The molecule <smiles>CSCCCCCCCC[C@@H](C(=O)O)NO</smiles> is an N-hydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxyhexahomomethionine. It is a conjugate acid of a N-hydroxy-L-hexahomomethioninate.


The molecule <smiles>CN1C2=NC(=O)N(C(=O)C2=NC=N1)C</smiles> is a pyrimidotriazine that is 1,6-dimethyl-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It has a role as an antineoplastic agent, a toxin, a Wnt signalling inhibitor, an apoptosis inducer, a bacterial metabolite, an antibacterial agent and a virulence factor. It is a pyrimidotriazine and a carbonyl compound. It derives from a reumycin.


The molecule <smiles>COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O</smiles> is a beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It derives from a beta-D-GlcpA-(1->3)-beta-D-Galp. It is a conjugate acid of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe(1-).


The molecule <smiles>CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2C)CCC3=CC=CC=C3)C(=O)OC</smiles> is the carboxamide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist and an opioid analgesic. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide.


The molecule <smiles>[C@H]([C@@H](C)[NH2+]C)(O)C1=CC=CC=C1</smiles> <smiles>[C@H]([C@@H](C)[NH2+]C)(O)C1=CC=CC=C1</smiles> is an organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCBr)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 6-bromohexanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.


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)CCC(F)(F)F</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)CCC(F)(F)F</smiles> is N-[[(3R,9R,10S)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C[C@@H](C(=O)O)N)[C@H](CN)OP(=O)(O)O</smiles> is the 5-phosphonooxy derivative of L-lysine having erythro-stereochemistry. It is an O-phosphoamino acid, a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It is a conjugate acid of an erythro-5-phosphonatoooxy-L-lysinium(1-).


The molecule <smiles>C(CCC(=O)O)CC(CC(=O)O)O</smiles> is a dicarboxylic acid that is suberic acid substituted at position 3 by a hydroxy group. It has a role as a metabolite. It is a dicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a suberic acid.


The molecule <smiles>CC1=C(OC(=C(C1=O)C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)CCC=C(C)C)OC(=O)C)C)OC)C</smiles> is a pyranone diterpenoid isolated from Nalanthamala and Chaunopycnis alba and has been shown to be a blocker of the voltage-gated potassium channel Kv1.3 It has a role as a metabolite and a potassium channel blocker. It is a diterpenoid, an enol ether, an ortho-fused bicyclic hydrocarbon, an acetate ester, a member of 4-pyranones and a ketene acetal.


The molecule <smiles>O[C@H](C/C=C\C/C=C\CCCCC)/C=C/C=C\CCCC(O)=O</smiles> <smiles>O[C@H](C/C=C\C/C=C\CCCCC)/C=C/C=C\CCCC(O)=O</smiles> is 9R-HETE. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>O1[C@@H](OC2=C3[C@@H](O)C[C@@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2C)C)C5=CC=C(OC)C=C5)C(O)[C@@H](O)[C@H](O)C1CO</smiles> <smiles>O1[C@@H](OC2=C3[C@@H](O)C[C@@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2C)C)C5=CC=C(OC)C=C5)C(O)[C@@H](O)[C@H](O)C1CO</smiles> is Eruberin B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=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 is the S-icosanoyl derivative of coenzyme A. It has a role as a human metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A.


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C2=COC3=CC(=C(C(=C3C2=O)OC)OC)OC</smiles> <smiles>COC1=CC(=CC(=C1OC)OC)C2=COC3=CC(=C(C(=C3C2=O)OC)OC)OC</smiles> is 5,6,7-trimethoxy-3-(3,4,5-trimethoxyphenyl)-1-benzopyran-4-one. It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-methoxyisoflavones  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-methyl-3-oxopalmitoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a 2-methyl-3-oxopalmitoyl-CoA.


The molecule <smiles>C1=CC(=CC=C1/C=C\\C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (-)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It has a role as a metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (+)-cis-epsilon-viniferin.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)S)S)O)O</smiles> is a molybdopterin dinucleotide, a thiol and a member of molybdopterins. It is a conjugate acid of a molybdopterin cytosine dinucleotide(3-).


The molecule <smiles>C1=CC(=CC=C1C(=O)O)N</smiles> is an aminobenzoic acid in which the amino group is para to the carboxy group. It has a role as an Escherichia coli metabolite, a plant metabolite and an allergen. It derives from a benzoic acid. It is a conjugate acid of a 4-aminobenzoate.


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


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH4+].[NH4+].O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ni+2]</smiles> is a hydrate that is the hexahydrate form of ammonium nickel sulfate. It is a hydrate, a nickel coordination entity, an ammonium salt and a metal sulfate. It contains an ammonium nickel sulfate.


The molecule <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)CO</smiles> <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)CO</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-serine. It is also related to or classified as acetamide  . It is also related to or classified as dipeptide  .


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


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H]([C@H](C5(C)C)O)C=O)C)C)C(=O)O</smiles> is a steroid acid isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a hydroxy monocarboxylic acid, a 3alpha-hydroxy steroid and a steroid aldehyde.


The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-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>CC/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an epoxy fatty acid consisting of (4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid having an epoxy group located at the 16,17-position. An intermediate lipid in specialized proresolving mediators. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and a docosanoid. It is a conjugate acid of a (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoate.


The molecule <smiles>CC1CCCC2=C(C=CC=C12)C</smiles> is a member of the class of tetralins that is tetralin which is substituted by a methyl group at position 1 and at position 5, It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a tetralin.


The molecule <smiles>CCCCC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 5S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoate.


The molecule <smiles>C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)C</smiles> is a steroid lactone and a 3-oxo-Delta(4) steroid. It has a role as a contraceptive drug, an aldosterone antagonist and a progestin.


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


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a lysophosphatidylethanolamine 20:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine. It derives from an icosanoic acid.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@]46[C@@H](O6)C[C@@H]3C2)O)C7=CC(=O)OC7)C)C)O)OC)O</smiles> is a cardenolide glycoside that is the deacetyl derivative of tanghinin. Isolated from Cerbera manghas, it exhibits cytotoxic activities against oral human epidermoid carcinoma (KB), human breast cancer cell (BC) and human small cells lung cancer. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a monosaccharide derivative, a tertiary alcohol and an epoxy steroid. It derives from a tanghinigenin.


The molecule <smiles>C([H])(=O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>C([H])(=O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O</smiles> is an arabinuronate that is the conjugate base of L-arabinuronic acid, obtained by the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as arabinuronate .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid.


The molecule <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)C</smiles> <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-alanine. It is also related to or classified as acetamide  . It is also related to or classified as dipeptide  .


The molecule <smiles>CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(C[C@@H]7C[C@H](CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C</smiles> is an organic heteropentacyclic compound and an organic heterotetracyclic compound that is vinorelbine in which the tetrahydropyridine moiety of the heterotetracyclic part of the molecule has been redced to the corresponding piperidine, and in which the ethyl group attached to this ring has been replaced by a 1,1-difluoroethyl group. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, an organic heterotetracyclic compound, a semisynthetic derivative, a methyl ester, an acetate ester and a vinca alkaloid. It derives from a vinorelbine.


The molecule <smiles>O[C@@H](C(O)=O)c1ccc(O)cc1</smiles> <smiles>O[C@@H](C(O)=O)c1ccc(O)cc1</smiles> is A 4-hydroxymandelic acid that has R-configuration. It is a conjugate acid of (R)-4-hydroxymandelate . It is also related to or classified as 4-hydroxymandelic acid  .


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2CO</smiles> is a naphthylmethanol that is methanol in which one of the hydrogens of the methyl group is replaced by a naphthalen-1-yl group. It has a role as a mouse metabolite.


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-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[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)NC(=O)C)O)NC(=O)C</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-N,N'-diacetylbacillosamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a GDP-N,N'-diacetylbacillosamine.


The molecule <smiles>C(CC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O)O)CCO</smiles> is a member of the class of lipoxins that is lipoxin A4 carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a lipoxin, a long-chain fatty acid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a lipoxin A4. It is a conjugate acid of a 20-hydroxylipoxin A4(1-).


The molecule <smiles>[O-]S(=O)(=O)[O-].[Co+2]</smiles> is a compound of cobalt and sulfate in which the ratio of cobalt (+2 oxidation state) to sulfate is 1:1. It contains a cobalt(2+).


The molecule <smiles>CC1=CCC(CC1)C(=C)C</smiles> is a monoterpene that is cyclohex-1-ene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively. It has a role as a human metabolite. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane.


The molecule <smiles>C(C([O-])=O)(F)(F)F.C([C@H](CC(C)C)NC(=O)C1=C(C=C(C=C1)[NH2+]CC=2NC=NC2)C=3C4=C(C=CC=C4)C=CC3)(O)=O</smiles> <smiles>C(C([O-])=O)(F)(F)F.C([C@H](CC(C)C)NC(=O)C1=C(C=C(C=C1)[NH2+]CC=2NC=NC2)C=3C4=C(C=CC=C4)C=CC3)(O)=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of GGTI-2133 free base and trifluoroacetic acid. An inhibitor of geranylgeranyltransferase type I. It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor . It is also related to or classified as organoammonium salt .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)O</smiles> is an EET obtained by formal epoxidation of the 8,9-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of an 8,9-EET(1-).


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@H]([C@H](C=O)O)O)O</smiles> is the D-enantiomer of erythrose. It has a role as a plant metabolite. It is an enantiomer of a L-erythrose.


The molecule <smiles>C=1C=CC(=C(C1)C(=O)NC(=S)NC=2C=CC(=CC2)OC=3C=4C=C(C(=CC4N=CC3)OC)OC)C</smiles> <smiles>C=1C=CC(=C(C1)C(=O)NC(=S)NC=2C=CC(=CC2)OC=3C=4C=C(C(=CC4N=CC3)OC)OC)C</smiles> is A member of the class of quinolines that acts as a receptor tyrosine kinase inhibitor and apoptosis inducer with potential for use in treatment of leukemia and colorectal cancer. It has the role of antineoplastic agent . 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 benzamides , quinolines , aromatic ether , thioureas .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 8-oxo-dGMP. It is a conjugate base of an 8-oxo-dGMP.


The molecule <smiles>CC([C@@H](C(=O)O)N)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C</smiles> is a non-proteinogenic L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It is a non-proteinogenic L-alpha-amino acid and a L-threonine derivative.


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)[O-])CO)O)O</smiles> is a derivative of alpha,alpha-trehalose having an O-sulfo group at the 2 position and two long chain fatty acyl substituents at the 2'- and 3'-positions. It is a trehalose sulfate, an organosulfate oxoanion and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


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)CCCC[C@@H]4[C@H]5[C@@H](CS4)NC(=O)N5)O</smiles> is tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a biotinyl-CoA.


The molecule <smiles>C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C</smiles> <smiles>C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C</smiles> is A glycosyloxyisoflavone that is daidzein in which the phenolic hydrogen at position 7 has been replaced by a 6-O-acetyl-beta-D-glucosyl residue. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . Its functional parent is daidzein . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  .  It is also related to or classified as acetate ester  . It is also related to or classified as hydroxyisoflavone , O-acyl carbohydrate , monosaccharide derivative , glycosyloxyisoflavone .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CNC4=O)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide having hypoxanthine as the nucleobase. It has a role as a mammalian metabolite and a Saccharomyces cerevisiae metabolite. It is a nucleoside 3',5'-cyclic phosphate and a 3',5'-cyclic purine nucleotide. It derives from an inosine. It is a conjugate acid of a 3',5'-cyclic IMP(1-).


The molecule <smiles>COC[C@@]12CC[C@@H]([C@@]34[C@@H]1[C@H]([C@@H](C3NC2)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC</smiles> is a diterpene alkaloid with formula C22H35NO6, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a secondary amino compound. It derives from a hydride of an aconitane.


The molecule <smiles>CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC</smiles> is a N-sulfonylurea in which the sulfonyl group is attached to a 2-(methoxycarbonyl)phenyl group while a (4-methoxy-6-methyl-1,3,5-triazin-2-yl group replaces one of the amino hydrogens of the remaining urea group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a member of 1,3,5-triazines, a benzoate ester and a N-sulfonylurea.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C1[C@@H]2N(C1=O)[C@H](/C(=C/C=O)/O2)C(=O)O</smiles> is an organic heterobicyclic compound that is clavulanic acid in which the allylic alcohol group has been oxidised to the corresponding aldehyde. It has a role as a bacterial metabolite. It is an enal, an organic heterobicyclic compound, a beta-lactam and an oxo monocarboxylic acid. It is a conjugate acid of a clavaldehyde(1-).


The molecule <smiles>COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O</smiles> <smiles>COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O</smiles> is A 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of calcium channel blocker . It is also related to or classified as 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate  .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=4OCOC4C=C3)C(O)=CC(OCC=C(C)C)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=4OCOC4C=C3)C(O)=CC(OCC=C(C)C)=C2OC</smiles> is 5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O</smiles> is a linear amino pentasaccharide comprising five N-acetylglucosaminyl residues linked beta(1->4). It has a role as an epitope. It is an amino pentasaccharide and a member of acetamides.


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