1.0 2010-04-08 22:15:28 UTC 2019-11-26 03:19:53 UTC FDB021099 Dehydroxymethylflazine From blackcurrant (Ribes nigrum) (Grossulariaceae). Dehydroxymethylflazine is found in fruits and blackcurrant. 1-(2-Furanyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid 1-(2-Furyl)-9H-pyrido(3,4-b)indole-3-carboxylic acid 1-(2-Furyl)pyrido(3,4-b)indole-3-carboxylic acid 9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(2-furyl)- Dehydroxymethylflazine C16H10N2O3 278.2622 278.069142196 1-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid 1-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid 76135-36-9 OC(=O)C1=NC(C2=CC=CO2)=C2NC3=CC=CC=C3C2=C1 InChI=1S/C16H10N2O3/c19-16(20)12-8-10-9-4-1-2-5-11(9)17-14(10)15(18-12)13-6-3-7-21-13/h1-8,17H,(H,19,20) LTTIWDNLMMLJOI-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 Azacyclic compounds Benzenoids Beta carbolines Carboxylic acids Furans Heteroaromatic compounds Hydrocarbon derivatives Indoles Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Oxacyclic compounds Pyridinecarboxylic acids Pyrroles Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-carboline Carboxylic acid Carboxylic acid derivative Furan Harman Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyridine Pyridine carboxylic acid Pyridine carboxylic acid or derivatives Pyridoindole Pyrrole logp 3.36 ALOGPS logs -3.57 ALOGPS solubility 7.42e-02 g/l ALOGPS logp 3.01 ChemAxon pka_strongest_acidic 3.9 ChemAxon pka_strongest_basic 0.31 ChemAxon iupac 1-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid ChemAxon average_mass 278.2622 ChemAxon mono_mass 278.069142196 ChemAxon smiles OC(=O)C1=NC(C2=CC=CO2)=C2NC3=CC=CC=C3C2=C1 ChemAxon formula C16H10N2O3 ChemAxon inchi InChI=1S/C16H10N2O3/c19-16(20)12-8-10-9-4-1-2-5-11(9)17-14(10)15(18-12)13-6-3-7-21-13/h1-8,17H,(H,19,20) ChemAxon inchikey LTTIWDNLMMLJOI-UHFFFAOYSA-N ChemAxon polar_surface_area 79.12 ChemAxon refractivity 75.35 ChemAxon polarizability 28.79 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22549 Specdb::CMs 47173 Specdb::CMs 166036 Specdb::MsMs 316087 Specdb::MsMs 316088 Specdb::MsMs 316089 Specdb::MsMs 362239 Specdb::MsMs 362240 Specdb::MsMs 362241 Specdb::MsMs 2685936 Specdb::MsMs 2685937 Specdb::MsMs 2685938 Specdb::MsMs 2992241 Specdb::MsMs 2992242 Specdb::MsMs 2992243 HMDB41200 #<Reference:0x000055ce31dd6fa8> Blackcurrant Type 1 specific Ribes nigrum 78511 0.038 0.038 0.038 mg/100 g Fruits Unknown generic