1.0 2010-04-08 22:10:56 UTC 2015-07-20 23:02:51 UTC FDB013837 (2S,4R)-4-(9H-Pyrido[3,4-b]indol-1-yl)-1,2,4-butanetriol Maillard reaction product from xylose and tryptophan C15H16N2O3 272.2991 272.116092388 4-{9H-pyrido[3,4-b]indol-1-yl}butane-1,2,4-triol 4-{9H-pyrido[3,4-b]indol-1-yl}butane-1,2,4-triol 220345-69-7 OCC(O)CC(O)C1=NC=CC2=C1NC1=C2C=CC=C1 InChI=1S/C15H16N2O3/c18-8-9(19)7-13(20)15-14-11(5-6-16-15)10-3-1-2-4-12(10)17-14/h1-6,9,13,17-20H,7-8H2 YPOORAFYDFLOBZ-UHFFFAOYSA-N belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Harmala alkaloids Organic compounds Alkaloids and derivatives Harmala alkaloids Aromatic heteropolycyclic compounds Aromatic alcohols Azacyclic compounds Benzenoids Beta carbolines Heteroaromatic compounds Hydrocarbon derivatives Indoles Organonitrogen compounds Organopnictogen compounds Polyols Primary alcohols Pyridines and derivatives Pyrroles Secondary alcohols Alcohol Aromatic alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-carboline Harman Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Primary alcohol Pyridine Pyridoindole Pyrrole Secondary alcohol logp 0.81 ALOGPS logs -2.31 ALOGPS solubility 1.34e+00 g/l ALOGPS logp 0.14 ChemAxon pka_strongest_acidic 12.76 ChemAxon pka_strongest_basic 4.81 ChemAxon iupac 4-{9H-pyrido[3,4-b]indol-1-yl}butane-1,2,4-triol ChemAxon average_mass 272.2991 ChemAxon mono_mass 272.116092388 ChemAxon smiles OCC(O)CC(O)C1=NC=CC2=C1NC1=C2C=CC=C1 ChemAxon formula C15H16N2O3 ChemAxon inchi InChI=1S/C15H16N2O3/c18-8-9(19)7-13(20)15-14-11(5-6-16-15)10-3-1-2-4-12(10)17-14/h1-6,9,13,17-20H,7-8H2 ChemAxon inchikey YPOORAFYDFLOBZ-UHFFFAOYSA-N ChemAxon polar_surface_area 89.37 ChemAxon refractivity 74.47 ChemAxon polarizability 29.02 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20342 Specdb::CMs 44243 Specdb::CMs 172543 Specdb::MsMs 50046 Specdb::MsMs 50047 Specdb::MsMs 50048 Specdb::MsMs 144186 Specdb::MsMs 144187 Specdb::MsMs 144188 Specdb::MsMs 2662318 Specdb::MsMs 2662319 Specdb::MsMs 2662320 Specdb::MsMs 3020382 Specdb::MsMs 3020383 Specdb::MsMs 3020384 HMDB35191 #<Reference:0x000055ce315ade08>