Identification

PhytoHub ID
PHUB000448
Name
Phenylalanine-betaxanthin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
358.35
Monoisotopic Mass
358.116486308
Chemical Formula
C18H18N2O6
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-phenylethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
HAMXRPQAHZQQOG-KBBYHXIASA-N
InChI Identifier
InChI=1S/C18H18N2O6/c21-16(22)13(8-11-4-2-1-3-5-11)19-7-6-12-9-14(17(23)24)20-15(10-12)18(25)26/h1-7,9,13,15,20H,8,10H2,(H,21,22)(H,23,24)(H,25,26)/b12-6-,19-7-/t13-,15-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\[C@@H](CC2=CC=CC=C2)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.39e-02 g/l
LogS (ALOGPS)
-3.91
LogP (ALOGPS)
1.82
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
136.29
Refractivity
92.9313
Polarizability
35.40552652910718
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.624446604250245
pKa (strongest acidic)
1.8061497435421314
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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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