1.0 2010-04-08 22:04:35 UTC 2019-11-26 02:54:54 UTC FDB000501 Isobetanidin Minor congener of Betanidin. Isobetanidin is found in root vegetables. 4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-(2S)-2,6-pyridinedicarboxylic acid Isobetanidin C18H16N2O8 388.3282 388.090665498 (1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate (1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate 2181-76-2 OC(=O)C1C\C(=C/C=[N+]2\C(CC3=CC(O)=C(O)C=C23)C([O-])=O)C=C(N1)C(O)=O InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28) XHJKHSXHWJCBLX-UHFFFAOYSA-N belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. Indolecarboxylic acids Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alpha amino acids Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acid salts Carboxylic acids Dialkylamines Enamines Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Shiff bases Tetrahydropyridines Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid salt Enamine Hydrocarbon derivative Hydropyridine Indolecarboxylic acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Tricarboxylic acid or derivatives logp 0.49 ALOGPS logs -3.93 ALOGPS solubility 5.19e-02 g/l ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 1.55 ChemAxon pka_strongest_basic 0.056 ChemAxon iupac (1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate ChemAxon average_mass 388.3282 ChemAxon mono_mass 388.090665498 ChemAxon smiles OC(=O)C1C\C(=C/C=[N+]2\C(CC3=CC(O)=C(O)C=C23)C([O-])=O)C=C(N1)C(O)=O ChemAxon formula C18H16N2O8 ChemAxon inchi InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28) ChemAxon inchikey XHJKHSXHWJCBLX-UHFFFAOYSA-N ChemAxon polar_surface_area 170.23 ChemAxon refractivity 117.56 ChemAxon polarizability 37.49 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16870 Specdb::CMs 41333 Specdb::CMs 170543 Specdb::MsMs 71325 Specdb::MsMs 71326 Specdb::MsMs 71327 Specdb::MsMs 129969 Specdb::MsMs 129970 Specdb::MsMs 129971 Specdb::MsMs 2428000 Specdb::MsMs 2428001 Specdb::MsMs 2428002 Specdb::MsMs 2511175 Specdb::MsMs 2511176 Specdb::MsMs 2511177 HMDB29407 #<Reference:0x000055ce32b68720> Root vegetables Unknown generic Swiss chard Type 1 specific Beta vulgaris ssp. cicla 1527200