precursor

Showing entry for Alanine-betaxanthin

Identification

PhytoHub ID
PHUB001470
Name
Alanine-betaxanthin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
282.252
Monoisotopic Mass
282.085186179
Chemical Formula
C12H14N2O6
IUPAC Name
(2S,4E)-4-[(2Z)-2-[(1-carboxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
XZPOAQOHKACLJQ-XUJQLLKGSA-N
InChI Identifier
InChI=1S/C12H14N2O6/c1-6(10(15)16)13-3-2-7-4-8(11(17)18)14-9(5-7)12(19)20/h2-4,6,9,14H,5H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b7-2-,13-3-/t6?,9-/m0/s1
SMILES
CC(\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)
4.19e-01 g/l
LogS (ALOGPS)
-2.83
LogP (ALOGPS)
0.79
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
136.29
Refractivity
68.31230000000002
Polarizability
27.20965903641141
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.753063959214865
pKa (strongest acidic)
1.6267077665329754
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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