precursor

Showing entry for Serine-betaxanthin

Identification

PhytoHub ID
PHUB001473
Name
Serine-betaxanthin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
298.251
Monoisotopic Mass
298.080100799
Chemical Formula
C12H14N2O7
IUPAC Name
(4E)-4-[(2Z)-2-[(1-carboxy-2-hydroxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
FPSPMXPRFYBHKR-RWQNULSYSA-N
InChI Identifier
InChI=1S/C12H14N2O7/c15-5-9(12(20)21)13-2-1-6-3-7(10(16)17)14-8(4-6)11(18)19/h1-3,8-9,14-15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)/b6-1-,13-2-
SMILES
OCC(\N=C/C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.71e-01 g/l
LogS (ALOGPS)
-2.72
LogP (ALOGPS)
-0.20
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
156.51999999999998
Refractivity
69.85600000000001
Polarizability
27.7908800568298
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
7.763436206816465
pKa (strongest acidic)
1.5129385509061846
Number of Rings
1
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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