precursor metabolite

Showing entry for 2,15,17-tridecarboxy-betanin

Identification

PhytoHub ID
PHUB000420
Name
2,15,17-tridecarboxy-betanin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
419.453
Monoisotopic Mass
419.181277638
Chemical Formula
C21H27N2O7
IUPAC Name
(1E)-6-hydroxy-1-{2-[(4E)-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-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
RFMZQOJPTYAVAR-AWGDKMGJSA-O
InChI Identifier
InChI=1S/C21H26N2O7/c24-11-17-18(26)19(27)20(28)21(30-17)29-16-9-13-4-8-23(14(13)10-15(16)25)7-3-12-1-5-22-6-2-12/h1,3,5,7,9-10,17-21,24-28H,2,4,6,8,11H2/p+1/t17-,18-,19+,20-,21?/m1/s1
SMILES
[H]N1CC\C(C=C1)=C(\[H])/C=[N+]1\CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.45e-01 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
-1.57
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
134.65
Refractivity
119.90359999999998
Polarizability
44.10835050964454
Formal Charge
1
Physiological Charge
2
pKa (strongest basic)
8.254160831705668
pKa (strongest acidic)
8.940575060650726
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
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", "Azacyclic compounds", "Dialkylamines", "Enamines", "Hexoses", "Hydrocarbon derivatives", "Indoles and derivatives", "O-glycosyl compounds", "Organic cations", "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", "Amine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Enamine", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydropyridine", "Indole or derivatives", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic nitrogen compound", "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
BetaninPrickly pearFruit, Tropical fruits PublicationsShow
BetaninRed beet JuiceBeverages, Non-alcoholic PublicationsShow
BetanidinSwiss chardVegetables, Leaf vegetables PublicationsShow
BetaninSwiss chardVegetables, Leaf vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Betanin 2,15,17-tridecarboxy-betaninhumanplasma, urineunknownNot AvailableNot AvailableNot AvailableC21H27N2O7419.181277638 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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