precursor

Showing entry for Glycine-betaxanthin

Identification

PhytoHub ID
PHUB000444
Name
Glycine-betaxanthin
Systematic Name
Not Available
Synonyms
  • Portulacaxanthin III
CAS Number
135545-99-2
Average Mass
268.225
Monoisotopic Mass
268.069536114
Chemical Formula
C11H12N2O6
IUPAC Name
(2S,4E)-4-[(2Z)-2-[(carboxymethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
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
OC(=O)C\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O
Structure
Similar Structures

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
25.3817996063568
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
9.039695718828272
pKa (strongest acidic)
1.5686698158662302
Number of Rings
1
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Swiss chardVegetables, Leaf vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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