precursor

Showing entry for Serine-betaxantin

Identification

PhytoHub ID
PHUB000449
Name
Serine-betaxantin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
298.251
Monoisotopic Mass
298.080100799
Chemical Formula
C12H14N2O7
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-hydroxyethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
FPSPMXPRFYBHKR-UQXOTDKOSA-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-/t8-,9-/m0/s1
SMILES
OC[C@H](\N=C/C=C1\C[C@H](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
156.52
Refractivity
69.85600000000001
Polarizability
28.103526645335293
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
7.763436206816464
pKa (strongest acidic)
1.5129385509061863
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

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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