Identification

PhytoHub ID
PHUB000444
Name
Glycine-betaxanthin
Synonyms
  • Portulacaxanthin III
CAS Number
135545-99-2
Average Mass
268.225
Monoisotopic Mass
268.069536114
Chemical Formula
C11H12N2O6
IUPAC Name
portulacaxanthin III
InChI Key
ZZZQMKRQWYRKFG-HVXFQPPXSA-N
InChI Identifier
InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b6-1-,12-2-/t8-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\CC(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.01e-01 g/l
LogS (ALOGPS)
-2.83
LogP (ALOGPS)
0.44
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
136.29
Refractivity
63.81840000000001
Polarizability
25.041134847285726
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
9.039636370932117
pKa (strongest acidic)
1.564733035529665
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

NameGroup
Swiss chardVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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