precursor

Showing entry for Proline-betaxanthin

Identification

PhytoHub ID
PHUB000447
Name
Proline-betaxanthin
Synonyms
  • Indicaxanthin
CAS Number
2181-75-1
Average Mass
308.29
Monoisotopic Mass
308.100836243
Chemical Formula
C14H16N2O6
IUPAC Name
indicaxanthin
InChI Key
RJIIQBYZGJSODH-QWRGUYRKSA-N
InChI Identifier
InChI=1S/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-/m0/s1
SMILES
OC(=O)[C@@H]1C\C(=C/C=[N+]2/CCC[C@H]2C([O-])=O)C=C(N1)C(O)=O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
2.06e-01 g/l
LogS (ALOGPS)
-3.24
LogP (ALOGPS)
-1.02
Hydrogen Acceptors
7
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
129.76999999999998
Refractivity
98.05339999999998
Polarizability
29.75990457758458
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
0.08164305732449562
pKa (strongest acidic)
2.1199313711687036
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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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