precursor

Showing entry for Tryptophan-betaxanthin

Identification

PhytoHub ID
PHUB000454
Name
Tryptophan-betaxanthin
Systematic Name
Not Available
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]-1,2,3,4-tetrahydropyridine-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
OC(=O)[C@H](CC1=CNC2=CC=CC=C12)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O
Structure
Similar Structures

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
152.08
Refractivity
104.01779999999997
Polarizability
39.39825764588997
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.691723934680457
pKa (strongest acidic)
1.9130260870974072
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

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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