1.0 2010-04-08 22:04:35 UTC 2020-02-24 19:10:08 UTC FDB000500 Prebetanin Pigment from beetroot Beta vulgaris. Prebetanin is found in red beetroot, common beet, and root vegetables. Prebetanin C24H26N2O16S 630.532 630.100303484 (1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)-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}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate 13798-16-8 OC1C(O)C(COS(O)(=O)=O)OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C1O InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39) OZXPZOHWSFDUDY-UHFFFAOYSA-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 Alkyl sulfates Alpha amino acids Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylamines Enamines Hexoses Hydrocarbon derivatives Indolecarboxylic acids Monosaccharide sulfates O-glycosyl compounds Organic oxides Organic zwitterions Organopnictogen compounds Oxacyclic compounds Oxanes Phenolic glycosides Polyols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Shiff bases Sulfuric acid monoesters Tetrahydropyridines Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alkyl sulfate 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 Enamine Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydropyridine Indole or derivatives Indolecarboxylic acid Indolecarboxylic acid derivative Monosaccharide Monosaccharide sulfate O-glycosyl compound Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Phenolic glycoside Polyol Propargyl-type 1,3-dipolar organic compound Secondary alcohol Secondary aliphatic amine Secondary amine Shiff base Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tetrahydropyridine Tricarboxylic acid or derivatives logp -0.28 ALOGPS logs -2.90 ALOGPS solubility 8.55e-01 g/l ALOGPS logp -3.3 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate ChemAxon average_mass 630.532 ChemAxon mono_mass 630.100303484 ChemAxon smiles OC1C(O)C(COS(O)(=O)=O)OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C1O ChemAxon formula C24H26N2O16S ChemAxon inchi InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39) ChemAxon inchikey OZXPZOHWSFDUDY-UHFFFAOYSA-N ChemAxon polar_surface_area 292.75 ChemAxon refractivity 159.7 ChemAxon polarizability 57.83 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 16 ChemAxon donor_count 8 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 158110 Specdb::NmrOneD 158111 Specdb::NmrOneD 158112 Specdb::NmrOneD 158113 Specdb::NmrOneD 158114 Specdb::NmrOneD 158115 Specdb::NmrOneD 158116 Specdb::NmrOneD 158117 Specdb::NmrOneD 158118 Specdb::NmrOneD 158119 Specdb::NmrOneD 158120 Specdb::NmrOneD 158121 Specdb::NmrOneD 158122 Specdb::NmrOneD 158123 Specdb::NmrOneD 158124 Specdb::NmrOneD 158125 Specdb::NmrOneD 158126 Specdb::NmrOneD 158127 Specdb::NmrOneD 158128 Specdb::NmrOneD 158129 Specdb::MsMs 81900 Specdb::MsMs 81901 Specdb::MsMs 81902 Specdb::MsMs 143121 Specdb::MsMs 143122 Specdb::MsMs 143123 Specdb::MsMs 2395587 Specdb::MsMs 2395588 Specdb::MsMs 2395589 Specdb::MsMs 2539301 Specdb::MsMs 2539302 Specdb::MsMs 2539303 Specdb::CMs 9945 Specdb::CMs 583217 Specdb::CMs 583218 Specdb::CMs 583219 Specdb::CMs 583220 Specdb::CMs 583221 Specdb::CMs 583222 Specdb::CMs 583223 Specdb::CMs 583224 Specdb::CMs 583225 Specdb::CMs 583226 Specdb::CMs 583227 Specdb::CMs 583228 Specdb::CMs 583229 Specdb::CMs 583230 Specdb::CMs 583231 Specdb::CMs 583232 Specdb::CMs 583233 Specdb::CMs 583234 Specdb::CMs 583235 Specdb::CMs 583236 Specdb::CMs 583237 Specdb::CMs 583238 Specdb::CMs 583239 Specdb::CMs 583240 HMDB29411 #<Reference:0x000055ce32c5d450> Common beet Type 1 specific Beta vulgaris 161934 Red beetroot Type 1 specific Beta vulgaris var. rubra Root vegetables Unknown generic