Identification

PhytoHub ID
PHUB000454
Name
Tryptophan-betaxanthin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
397.387
Monoisotopic Mass
397.127385344
Chemical Formula
C20H19N3O6
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
InChI Key
ARKIQAJOXYYWTM-ALIJTWQQSA-N
InChI Identifier
InChI=1S/C20H19N3O6/c24-18(25)15(9-12-10-22-14-4-2-1-3-13(12)14)21-6-5-11-7-16(19(26)27)23-17(8-11)20(28)29/h1-7,10,15,17,22-23H,8-9H2,(H,24,25)(H,26,27)(H,28,29)/b11-5-,21-6-/t15-,17-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\[C@@H](CC2=CNC3=C2C=CC=C3)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.16e-02 g/l
LogS (ALOGPS)
-4.26
LogP (ALOGPS)
2.25
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
7
Polar Surface Area
152.07999999999998
Refractivity
104.01780000000002
Polarizability
39.343870799561685
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.691609296965234
pKa (strongest acidic)
1.904857961426213
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

NameGroup
Swiss chardVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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