1.0 2010-04-08 22:11:44 UTC 2019-11-26 03:11:21 UTC FDB015256 2-Decarboxybetanin Constituent of Beta vulgaris. 2-Decarboxybetanin is found in root vegetables. 2-Decarboxybetanin 2-Descarboxybetanin C23H27N2O11 507.4673 507.161484716 (1Z)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium (1Z)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium OCC1OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26,28-30H,2,4,6,9H2,(H3,27,31,32,33,34)/p+1 LHFIVCHVGBRMCE-UHFFFAOYSA-O belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Alpha amino acids Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylamines Dicarboxylic acids and derivatives Enamines Hexoses Hydrocarbon derivatives Indoles and derivatives O-glycosyl compounds Organic cations Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Shiff bases Tetrahydropyridines 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol 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 Dicarboxylic acid or derivatives Enamine Hexose monosaccharide Hydrocarbon derivative Hydropyridine Indole or derivatives Monosaccharide O-glycosyl compound Organic cation Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Secondary alcohol Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine logp -0.89 ALOGPS logs -3.04 ALOGPS solubility 4.91e-01 g/l ALOGPS logp -5.1 ChemAxon pka_strongest_acidic 3.22 ChemAxon pka_strongest_basic -3 ChemAxon iupac (1Z)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium ChemAxon average_mass 507.4673 ChemAxon mono_mass 507.161484716 ChemAxon smiles OCC1OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O ChemAxon formula C23H27N2O11 ChemAxon inchi InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26,28-30H,2,4,6,9H2,(H3,27,31,32,33,34)/p+1 ChemAxon inchikey LHFIVCHVGBRMCE-UHFFFAOYSA-O ChemAxon polar_surface_area 209.25 ChemAxon refractivity 133.04 ChemAxon polarizability 50.04 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 21308 Specdb::CMs 44842 Specdb::MsMs 72105 Specdb::MsMs 72106 Specdb::MsMs 72107 Specdb::MsMs 130920 Specdb::MsMs 130921 Specdb::MsMs 130922 Specdb::MsMs 2451925 Specdb::MsMs 2451926 Specdb::MsMs 2451927 Specdb::NmrOneD 135990 Specdb::NmrOneD 135991 Specdb::NmrOneD 135992 Specdb::NmrOneD 135993 Specdb::NmrOneD 135994 Specdb::NmrOneD 135995 Specdb::NmrOneD 135996 Specdb::NmrOneD 135997 Specdb::NmrOneD 135998 Specdb::NmrOneD 135999 Specdb::NmrOneD 136000 Specdb::NmrOneD 136001 Specdb::NmrOneD 136002 Specdb::NmrOneD 136003 Specdb::NmrOneD 136004 Specdb::NmrOneD 136005 Specdb::NmrOneD 136006 Specdb::NmrOneD 136007 Specdb::NmrOneD 136008 Specdb::NmrOneD 136009 HMDB36378 #<Reference:0x000055ce31627b40> Root vegetables Unknown generic