precursor metabolite

Showing entry for Betanidin

Identification

PhytoHub ID
PHUB000407
Name
Betanidin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
2181-76-2
Average Mass
388.332
Monoisotopic Mass
388.090665483
Chemical Formula
C18H16N2O8
IUPAC Name
(1Z,2R)-1-{2-[(2R,4Z)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate
InChI Key
XHJKHSXHWJCBLX-DGCLKSJQSA-N
InChI Identifier
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/t11-,13-/m1/s1
SMILES
OC(=O)[C@H]1C\C(=C\C=[N+]2\[C@H](CC3=C2C=C(O)C(O)=C3)C([O-])=O)C=C(N1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.19e-02 g/l
LogS (ALOGPS)
-3.93
LogP (ALOGPS)
0.49
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
170.23
Refractivity
117.56139999999998
Polarizability
36.92119468037287
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
1.21572394932017
pKa (strongest acidic)
2.497539283971253
Number of Rings
3
Rule of Five
Yes
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Swiss chardVegetables, Leaf vegetables PublicationsShow

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
Betanidin Betanidinhuman ratplasma, urineunchangedNot AvailableNot Available<1%C18H16N2O8388.090665483 Detailed Intervention Studies Publications
Betanidin 2-decarboxy-betaninNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC23H27N2O11507.160936118
Betanidin 17-decarboxy-betaninhuman ratplasma, urineunknownNot AvailableNot AvailableNot AvailableC23H27N2O11507.160936118 Detailed Intervention Studies
Betanidin 17-decarboxy-betanidinNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Betanidin 17-decarboxy-isobetanidinraturineunknownNot AvailableNot AvailableNot Available Detailed Intervention Studies
Betanidin 2-decarboxy-betanidinraturineunknownNot AvailableNot AvailableNot Available Detailed Intervention Studies Publications
Betanin BetanidinhumanurineunknownNot AvailableNot AvailableNot AvailableC18H16N2O8388.090665483 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Betanidin BetanidinAgeNot studied
Betanidin BetanidinBmiNot studied
Betanidin BetanidinEthnicityNot studied
Betanidin BetanidinGenotypeNot studied
Betanidin BetanidinHealth_statusNot studied
Betanidin BetanidinMicrobiotaNot studied
Betanidin BetanidinSexNot studied
Betanidin BetanidinSmokingNot studied
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