1.0 2010-04-08 22:10:53 UTC 2019-11-26 03:08:59 UTC FDB013746 (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid Present in fruit syrups, beer, vinegar and fermented syrups. (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid is found in alcoholic beverages. C14H14N2O4 274.272 274.095356946 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid 1-methyl-2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid CC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O InChI=1S/C14H14N2O4/c1-14(13(19)20)11-8(6-10(16-14)12(17)18)7-4-2-3-5-9(7)15-11/h2-5,10,15-16H,6H2,1H3,(H,17,18)(H,19,20) ZKGAKYZRRFOFGK-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 3-alkylindoles Alpha amino acids Amino acids Aralkylamines Azacyclic compounds Benzenoids Beta carbolines Carbonyl compounds Carboxylic acids Dialkylamines Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Pyrroles 3-alkylindole Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-carboline Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Harman Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyridoindole Pyrrole Secondary aliphatic amine Secondary amine logp 0.31 ALOGPS logs -2.27 ALOGPS solubility 1.47e+00 g/l ALOGPS melting_point Mp 225° dec. logp -0.96 ChemAxon pka_strongest_acidic 2.67 ChemAxon pka_strongest_basic 7.08 ChemAxon iupac 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid ChemAxon average_mass 274.272 ChemAxon mono_mass 274.095356946 ChemAxon smiles CC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O ChemAxon formula C14H14N2O4 ChemAxon inchi InChI=1S/C14H14N2O4/c1-14(13(19)20)11-8(6-10(16-14)12(17)18)7-4-2-3-5-9(7)15-11/h2-5,10,15-16H,6H2,1H3,(H,17,18)(H,19,20) ChemAxon inchikey ZKGAKYZRRFOFGK-UHFFFAOYSA-N ChemAxon polar_surface_area 102.42 ChemAxon refractivity 69.95 ChemAxon polarizability 27.75 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17967 Specdb::CMs 44197 Specdb::CMs 174882 Specdb::MsMs 54525 Specdb::MsMs 54526 Specdb::MsMs 54527 Specdb::MsMs 143454 Specdb::MsMs 143455 Specdb::MsMs 143456 Specdb::MsMs 2796857 Specdb::MsMs 2796858 Specdb::MsMs 2796859 Specdb::MsMs 2881349 Specdb::MsMs 2881350 Specdb::MsMs 2881351 Specdb::NmrOneD 130018 Specdb::NmrOneD 130019 Specdb::NmrOneD 130020 Specdb::NmrOneD 130021 Specdb::NmrOneD 130022 Specdb::NmrOneD 130023 Specdb::NmrOneD 130024 Specdb::NmrOneD 130025 Specdb::NmrOneD 130026 Specdb::NmrOneD 130027 Specdb::NmrOneD 130028 Specdb::NmrOneD 130029 Specdb::NmrOneD 130030 Specdb::NmrOneD 130031 Specdb::NmrOneD 130032 Specdb::NmrOneD 130033 Specdb::NmrOneD 130034 Specdb::NmrOneD 130035 Specdb::NmrOneD 130036 Specdb::NmrOneD 130037 HMDB35115 #<Reference:0x000055ce32e1c160> Alcoholic beverages Unknown generic