Identification

PhytoHub ID
PHUB000433
Name
Glutamic acid-betaxanthin
Synonyms
  • Vulgaxanthin II
CAS Number
1047-87-6
Average Mass
340.288
Monoisotopic Mass
340.090665483
Chemical Formula
C14H16N2O8
IUPAC Name
(2S)-4-[(E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
InChI Key
HWOAHVAPMFFSAN-PVXSWLFQSA-N
InChI Identifier
InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,15H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b4-3+/t8-,10-/m0/s1
SMILES
OC(=O)CC[C@H](N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.18e-01 g/l
LogS (ALOGPS)
-3.19
LogP (ALOGPS)
0.07
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
9
Polar Surface Area
173.58999999999997
Refractivity
78.06879999999998
Polarizability
31.48804602365393
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
9.083041702596754
pKa (strongest acidic)
1.078643724893392
FreewebChemaxon powered

Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

Record IDSourceDescriptionView
PM008518ReSpectN/A Spectrum - n.d., [M+H]+View Spectra

Food Sources

NameGroup
Swiss chardVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

Back