Identification

PhytoHub ID
PHUB000447
Name
Proline-betaxanthin
Systematic Name
Not Available
Synonyms
  • Indicaxanthin
CAS Number
2181-75-1
Average Mass
308.29
Monoisotopic Mass
308.100836243
Chemical Formula
C14H16N2O6
IUPAC Name
(2S)-2-carboxy-1-{2-[(2S)-2-carboxy-6-carboxylato-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium
InChI Key
RJIIQBYZGJSODH-DUJBIPCPNA-N
InChI Identifier
InChI=1/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/s2
SMILES
OC(=O)[[email protected]@H]1CCC[N+]1=CC=C1C[[email protected]](NC(=C1)C([O-])=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.17e-01 g/l
LogS (ALOGPS)
-3.49
LogP (ALOGPS)
0.00
Hydrogen Acceptors
7
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
129.77
Refractivity
98.0534
Polarizability
29.734630622009963
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
1.2676219574005207
pKa (strongest acidic)
3.0557610656876015
Number of Rings
2
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

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