1.02010-04-08 22:04:35 UTC2019-11-26 02:54:53 UTCFDB000494NeobetaninPresent in roots of red beet (Beta vulgaris sspecies vulgaris variety conditiva)and is also in flowers of Barbary fig (Opuntia ficus-indica). Neobetanin is found in red beetroot, fruits, and root vegetables.NeobetaninC24H24N2O13548.453548.127838864(1E)-1-[2-(2,6-dicarboxy-1,4-dihydropyridin-4-ylidene)ethylidene]-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate(1E)-1-[2-(2,6-dicarboxy-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-2-carboxylate71199-29-6OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3C=C(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1OInChI=1S/C24H24N2O13/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/h1-4,6-7,14,17-20,24,27,29-31H,5,8H2,(H4,28,32,33,34,35,36,37)KRZLUOUGQYWELW-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 derivativesOrganic compoundsAlkaloids and derivativesBetalainsBetacyanins and derivativesAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoidsAcetalsAlpha amino acidsAmino acidsAzacyclic compoundsCarbonyl compoundsCarboxylic acid saltsCarboxylic acidsDialkylaminesDihydropyridinesEnaminesHexosesHydrocarbon derivativesIndolecarboxylic acidsO-glycosyl compoundsOrganic oxidesOrganic saltsOrganic zwitterionsOrganopnictogen compoundsOxacyclic compoundsOxanesPhenolic glycosidesPolyolsPrimary alcoholsPropargyl-type 1,3-dipolar organic compoundsSecondary alcoholsShiff basesTricarboxylic acids and derivatives1-hydroxy-2-unsubstituted benzenoidAcetalAlcoholAlpha-amino acidAlpha-amino acid or derivativesAmineAmino acidAmino acid or derivativesAromatic heteropolycyclic compoundAzacycleBenzenoidBetacyaninCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid saltDihydropyridineEnamineGlycosyl compoundHexose monosaccharideHydrocarbon derivativeHydropyridineIndole or derivativesIndolecarboxylic acidIndolecarboxylic acid derivativeMonosaccharideO-glycosyl compoundOrganic 1,3-dipolar compoundOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganic saltOrganic zwitterionOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundOxacycleOxanePhenolic glycosidePolyolPrimary alcoholPropargyl-type 1,3-dipolar organic compoundSecondary alcoholSecondary aliphatic amineSecondary amineShiff baseTricarboxylic acid or derivativeslogp0.49logs-3.53solubility1.77e-01 g/llogp-5.6pka_strongest_acidic1.43pka_strongest_basic-3.6iupac(1E)-1-[2-(2,6-dicarboxy-1,4-dihydropyridin-4-ylidene)ethylidene]-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylateaverage_mass548.453mono_mass548.127838864smilesOCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3C=C(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1OformulaC24H24N2O13inchiInChI=1S/C24H24N2O13/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/h1-4,6-7,14,17-20,24,27,29-31H,5,8H2,(H4,28,32,33,34,35,36,37)inchikeyKRZLUOUGQYWELW-UHFFFAOYSA-Npolar_surface_area249.38refractivity151.27polarizability52.43rotatable_bond_count7acceptor_count14donor_count8physiological_charge-2formal_charge0HMDB29405#<Reference:0x0000555676079b18>FruitsUnknowngenericRed beetrootType 1specificBeta vulgaris var. rubraRoot vegetablesUnknowngeneric