Identification

PhytoHub ID
PHUB000435
Name
Leucine-betaxanthin
Synonyms
  • Vulgaxanthin IV
CAS Number
Not Available
Average Mass
324.333
Monoisotopic Mass
324.132136372
Chemical Formula
C15H20N2O6
IUPAC Name
(2S,4E)-4-[(2E)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
ROSMOQADGQSNPU-FJDWGVDESA-N
InChI Identifier
InChI=1S/C15H20N2O6/c1-8(2)5-10(13(18)19)16-4-3-9-6-11(14(20)21)17-12(7-9)15(22)23/h3-4,6,8,10,12,17H,5,7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b9-3-,16-4+/t10?,12-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N/C(CC(C)C)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.60e-01 g/l
LogS (ALOGPS)
-3.31
LogP (ALOGPS)
1.44
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
136.29
Refractivity
81.9859
Polarizability
32.895532893588715
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.817786555221812
pKa (strongest acidic)
1.8360930313282666
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

NameGroup
Prickly pearFruit, Tropical fruits PublicationsShow
Swiss chardVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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