1.0 2020-05-06 19:39:47 UTC 2020-05-07 14:44:56 UTC BMDB0109691 1-Methyl-beta-carboline-3-carboxylic acid 1-Methyl-9H-pyrido[3,4-b]indole-3-carboxylate 1-Methyl-beta-carboline-3-carboxylic acid 1-MBCCA C13H10N2O2 226.235 226.07422757 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid CC1=NC(=CC2=C1NC1=C2C=CC=C1)C(O)=O InChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17) MFEZJNMQTQMDRQ-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. Organic compounds Alkaloids and derivatives Harmala alkaloids Harmala alkaloids Azacyclic compounds Benzenoids Beta carbolines Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Indoles Methylpyridines Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Pyridinecarboxylic acids Pyrroles Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-carboline Carboxylic acid Carboxylic acid derivative Harman Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Methylpyridine Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyridine Pyridine carboxylic acid Pyridine carboxylic acid or derivatives Pyridoindole Pyrrole Aromatic heteropolycyclic compounds logp 2.78 ALOGPS logs -3.38 ALOGPS logp 0.6 ChemAxon pka_strongest_acidic 1.39 ChemAxon pka_strongest_basic 5.56 ChemAxon iupac 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid ChemAxon average_mass 226.235 ChemAxon mono_mass 226.07422757 ChemAxon smiles CC1=NC(=CC2=C1NC1=C2C=CC=C1)C(O)=O ChemAxon formula C13H10N2O2 ChemAxon inchi InChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17) ChemAxon inchikey MFEZJNMQTQMDRQ-UHFFFAOYSA-N ChemAxon polar_surface_area 65.98 ChemAxon refractivity 62.79 ChemAxon polarizability 23.7 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::EiMs 2211 Specdb::CMs 1084723 Specdb::MsMs 3619431 Specdb::MsMs 3619432 Specdb::MsMs 3619433 Specdb::MsMs 3619434 Specdb::MsMs 3619435 Specdb::MsMs 3619436 Specdb::NmrOneD 299205 Specdb::NmrOneD 299206 Specdb::NmrOneD 299207 Specdb::NmrOneD 299208 Specdb::NmrOneD 299209 Specdb::NmrOneD 299210 Specdb::NmrOneD 299211 Specdb::NmrOneD 299212 Specdb::NmrOneD 299213 Specdb::NmrOneD 299214 Specdb::NmrOneD 299215 Specdb::NmrOneD 299216 Specdb::NmrOneD 299217 Specdb::NmrOneD 299218 Specdb::NmrOneD 299219 Specdb::NmrOneD 299220 Specdb::NmrOneD 299221 Specdb::NmrOneD 299222 Specdb::NmrOneD 299223 Specdb::NmrOneD 299224 Liver Metabolomics analysis was performed using GC-MS/LC-MS in multiparous Holstein dairy cows Shahzad K, Lopreiato V, Liang Y, Trevisi E, Osorio JS, Xu C, Loor JJ: Hepatic metabolomics and transcriptomics to study susceptibility to ketosis in response to prepartal nutritional management. J Anim Sci Biotechnol. 2019 Dec 18;10:96. doi: 10.1186/s40104-019-0404-z. eCollection 2019. 31867104 5406157