Identification

PhytoHub ID
PHUB000434
Name
Asparagine-betaxanthin
Synonyms
  • Vulgaxanthin III
CAS Number
Not Available
Average Mass
325.277
Monoisotopic Mass
325.090999835
Chemical Formula
C13H15N3O7
IUPAC Name
(2S,4E)-4-(2-{[(1S)-2-carbamoyl-1-carboxyethyl]imino}ethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
ZVEXYBAPQJFYFJ-PXDRJJNMSA-N
InChI Identifier
InChI=1S/C13H15N3O7/c14-10(17)5-7(11(18)19)15-2-1-6-3-8(12(20)21)16-9(4-6)13(22)23/h1-3,7,9,16H,4-5H2,(H2,14,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,15-2?/t7-,9-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N[C@@H](CC(N)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.54e-01 g/l
LogS (ALOGPS)
-2.96
LogP (ALOGPS)
-0.41
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
7
Polar Surface Area
179.38
Refractivity
76.1699
Polarizability
30.406714647716598
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.27808124473556
pKa (strongest acidic)
1.5650795260454746
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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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