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

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

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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