precursor

Showing entry for tyrosine-betaxanthin

Identification

PhytoHub ID
PHUB000443
Name
tyrosine-betaxanthin
Systematic Name
Not Available
Synonyms
  • Portulacaxanthin II
CAS Number
Not Available
Average Mass
374.349
Monoisotopic Mass
374.111400928
Chemical Formula
C18H18N2O7
IUPAC Name
(2S)-4-[(1E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
InChI Key
XZCZKQZHJKYDQW-RFMXEPQUSA-N
InChI Identifier
InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,19,21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b6-5+/t13-,15-/m0/s1
SMILES
OC(=O)[C@H](CC1=CC=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.83e-02 g/l
LogS (ALOGPS)
-3.68
LogP (ALOGPS)
1.55
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
8
Polar Surface Area
156.51999999999998
Refractivity
93.87829999999998
Polarizability
36.96782534737889
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.844079790648655
pKa (strongest acidic)
1.1149799475698086
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

NameGroup
Swiss chardVegetables, Leaf vegetables PublicationsShow

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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