Identification

PhytoHub ID
PHUB000445
Name
γ-Aminobutyric acid-betaxanthin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
296.279
Monoisotopic Mass
296.100836243
Chemical Formula
C13H16N2O6
IUPAC Name
(2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
ICGRVJRPJJYWPZ-FDLAANOMSA-N
InChI Identifier
InChI=1S/C13H16N2O6/c16-11(17)2-1-4-14-5-3-8-6-9(12(18)19)15-10(7-8)13(20)21/h3,5-6,10,15H,1-2,4,7H2,(H,16,17)(H,18,19)(H,20,21)/b8-3-,14-5-/t10-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\CCCC(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.60e-01 g/l
LogS (ALOGPS)
-3.06
LogP (ALOGPS)
0.78
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
136.29
Refractivity
73.2728
Polarizability
29.262620625821334
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
10.344695455497572
pKa (strongest acidic)
3.479978534177692
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

NameGroup
Prickly pearFruit, Tropical fruits PublicationsShow
Swiss chardVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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