Identification

PhytoHub ID
PHUB000417
Name
2,17-didecarboxy-betanin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
463.462
Monoisotopic Mass
463.171106878
Chemical Formula
C22H27N2O9
IUPAC Name
(1E)-1-{2-[(2R,4E)-2-carboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium
InChI Key
XEDJMNDIFSUTPP-IASSRYRMSA-O
InChI Identifier
InChI=1S/C22H26N2O9/c25-10-17-18(27)19(28)20(29)22(33-17)32-16-8-12-3-6-24(14(12)9-15(16)26)5-2-11-1-4-23-13(7-11)21(30)31/h1-2,4-5,8-9,13,17-20,22,25,27-29H,3,6-7,10H2,(H2,26,30,31)/p+1/t13-,17-,18-,19+,20-,22?/m1/s1
SMILES
[H]N1C=C\C(C[C@]1([H])C(O)=O)=C\C=[N+]1/CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12
Structure

Calculated Properties

Solubility (ALOGPS)
4.83e-01 g/l
LogS (ALOGPS)
-3.01
LogP (ALOGPS)
-1.66
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
171.95
Refractivity
125.73349999999998
Polarizability
46.87078159017424
Formal Charge
1
Physiological Charge
1
pKa (strongest basic)
8.241827192470987
pKa (strongest acidic)
1.1987714631204307
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Taxonomy as Metabolite

Metabolite Family
N-containing compound metabolites
Metabolite Class
Alkaloid metabolites
Metabolite Sub-class
Betalains (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
BetanidinN-containing compoundsAlkaloidsBetalainsShow Food Phytochemical
2,17-didecarboxy-betaninN-containing compoundsAlkaloidsBetalainsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbohydrates and carbohydrate conjugates
Direct Parent Name
Phenolic glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Allylamines", "Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "D-alpha-amino acids", "Dialkylamines", "Enamines", "Hexoses", "Hydrocarbon derivatives", "Indoles and derivatives", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Shiff bases", "Tetrahydropyridines"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Allylamine", "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", "D-alpha-amino acid", "Enamine", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydropyridine", "Indole or derivatives", "Monocarboxylic acid 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"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
BetanidinSwiss chardVegetables, Leaf vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Betanidin 2,17-didecarboxy-betaninhuman ratplasma, urineunknownNot AvailableNot AvailableNot AvailableC22H27N2O9463.171106878 Detailed Intervention Studies
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