precursor

Showing entry for Dopa-betaxanthin

Identification

PhytoHub ID
PHUB001472
Name
Dopa-betaxanthin
Systematic Name
Not Available
Synonyms
  • Dopaxanthin
CAS Number
71199-31-0
Average Mass
390.348
Monoisotopic Mass
390.106315548
Chemical Formula
C18H18N2O8
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
YSNPSKZBOQYUHH-CUZZQJLESA-N
InChI Identifier
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11?,13-/m0/s1
SMILES
OC(=O)C(CC1=CC(O)=C(O)C=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.07e-01 g/l
LogS (ALOGPS)
-3.56
LogP (ALOGPS)
1.99
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
7
Polar Surface Area
176.74999999999997
Refractivity
96.8931
Polarizability
37.82065877572296
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.224506218994717
pKa (strongest acidic)
1.4885372640174597
Number of Rings
2
Rule of Five
No
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

Back