1.0 2026-09-21 13:41:15 UTC 2026-09-21 13:41:15 UTC FDB116519 BETACYANIN (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-indolin-1-ium-2-carboxylate C24H26N2O13 550.473 550.143488905 (1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate (1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1 DHHFDKNIEVKVKS-FMOSSLLZSA-N belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots. Betacyanins and derivatives Organic compounds Alkaloids and derivatives Betalains Betacyanins and derivatives Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acid salts Carboxylic acids Dialkylamines Enamines Hexoses Hydrocarbon derivatives Indolecarboxylic acids L-alpha-amino acids O-glycosyl compounds Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Shiff bases Tetrahydropyridines Tricarboxylic acids and derivatives 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 Betacyanin Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid salt Enamine Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydropyridine Indole or derivatives Indolecarboxylic acid Indolecarboxylic acid derivative L-alpha-amino acid Monosaccharide O-glycosyl compound Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Propargyl-type 1,3-dipolar organic compound Secondary alcohol Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Tricarboxylic acid or derivatives Betacyanins betalain glycoside logp 0.21 ALOGPS logs -3.08 ALOGPS solubility 5.00e-01 g/l ALOGPS logp -5.4 ChemAxon pka_strongest_acidic 1.46 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate ChemAxon average_mass 550.473 ChemAxon mono_mass 550.143488905 ChemAxon smiles OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C24H26N2O13 ChemAxon inchi InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1 ChemAxon inchikey DHHFDKNIEVKVKS-FMOSSLLZSA-N ChemAxon polar_surface_area 249.38 ChemAxon refractivity 149.71 ChemAxon polarizability 53.11 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240868 Specdb::MsMs 240869 Specdb::MsMs 240870 Specdb::MsMs 242923 Specdb::MsMs 242924 Specdb::MsMs 242925