precursor

Showing entry for Proline-isobetaxanthin

Identification

PhytoHub ID
PHUB001471
Name
Proline-isobetaxanthin
Systematic Name
Not Available
Synonyms
  • Isoindicaxanthin
CAS Number
Not Available
Average Mass
308.29
Monoisotopic Mass
308.100836243
Chemical Formula
C14H16N2O6
IUPAC Name
(1Z,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium-2-carboxylate
InChI Key
RJIIQBYZGJSODH-MNOVXSKESA-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+/m1/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
Similar Structures

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
129.77
Refractivity
98.05339999999998
Polarizability
29.483003214798877
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
1.26762195740052
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 Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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