Identification

PhytoHub ID
PHUB000436
Name
Isoleucine-betaxanthin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
324.333
Monoisotopic Mass
324.132136372
Chemical Formula
C15H20N2O6
IUPAC Name
(2S,4E)-4-{2-[(1-carboxy-2-methylbutyl)imino]ethylidene}-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
CPTLBLHJPWEWRB-JQJUSHLPSA-N
InChI Identifier
InChI=1S/C15H20N2O6/c1-3-8(2)12(15(22)23)16-5-4-9-6-10(13(18)19)17-11(7-9)14(20)21/h4-6,8,11-12,17H,3,7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b9-4-,16-5?/t8?,11-,12?/m0/s1
SMILES
[H][C@]1(C\C(=C/C=NC(C(C)CC)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.69e-01 g/l
LogS (ALOGPS)
-3.28
LogP (ALOGPS)
1.43
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
136.29
Refractivity
81.9089
Polarizability
32.78482063567931
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.73819794740506
pKa (strongest acidic)
1.8297191238146056
FreewebChemaxon powered

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

Back