Identification

PhytoHub ID
PHUB000436
Name
Isoleucine-betaxanthin
Systematic Name
Not Available
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][[email protected]]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)
8.738288609993642
pKa (strongest acidic)
1.8382133928538051
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

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

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

Back