Identification

PhytoHub ID
PHUB000439
Name
Aspartic acid-betaxanthin
Synonyms
  • Miraxanthin II
CAS Number
5375-63-3
Average Mass
326.261
Monoisotopic Mass
326.075015419
Chemical Formula
C13H14N2O8
IUPAC Name
(2S,4E)-4-(2-{[(1S)-1,2-dicarboxyethyl]imino}ethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
YHGOPYILBIAFGW-UIBMYNJFSA-N
InChI Identifier
InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,14-2?/t7-,9-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N[C@@H](CC(O)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.56e-01 g/l
LogS (ALOGPS)
-3.11
LogP (ALOGPS)
0.38
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
7
Polar Surface Area
173.58999999999997
Refractivity
74.3477
Polarizability
30.055598835391585
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
8.533156240633398
pKa (strongest acidic)
1.460532467426905
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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