precursor

Showing entry for Valine-betaxanthin

Identification

PhytoHub ID
PHUB000450
Name
Valine-betaxanthin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
310.306
Monoisotopic Mass
310.116486308
Chemical Formula
C14H18N2O6
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-methylpropyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
OFCWWHRZBKKYLH-NUYXRTHPSA-N
InChI Identifier
InChI=1S/C14H18N2O6/c1-7(2)11(14(21)22)15-4-3-8-5-9(12(17)18)16-10(6-8)13(19)20/h3-5,7,10-11,16H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-3-,15-4-/t10-,11-/m0/s1
SMILES
CC(C)[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)
2.04e-01 g/l
LogS (ALOGPS)
-3.18
LogP (ALOGPS)
1.20
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
6
Polar Surface Area
136.29
Refractivity
77.3079
Polarizability
30.670384491725642
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.695291790775975
pKa (strongest acidic)
1.7716651058866018
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
Prickly pearFruit, Tropical fruits PublicationsShow
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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