Identification

PhytoHub ID
PHUB000450
Name
Valine-betaxanthin
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]-2,3-dihydro-1H-pyridine-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
[H][C@]1(C\C(=C/C=N\[C@@H](C(C)C)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure

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
30.404561216878562
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.695190398050958
pKa (strongest acidic)
1.7643172079679212
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

NameGroup
Prickly pearFruit, Tropical fruits PublicationsShow
Swiss chardVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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