precursor

Showing entry for Tyramine-betaxanthin

Identification

PhytoHub ID
PHUB000440
Name
Tyramine-betaxanthin
Systematic Name
Not Available
Synonyms
  • Miraxanthin III
CAS Number
5589-85-5
Average Mass
330.34
Monoisotopic Mass
330.121571688
Chemical Formula
C17H18N2O5
IUPAC Name
(4E)-4-[(2Z)-2-{[2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
LWXJBFFPVPUUSL-JEUDWDASSA-N
InChI Identifier
InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8-
SMILES
OC(=O)C1C\C(=C/C=N\CCC2=CC=C(O)C=C2)C=C(N1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.78e-02 g/l
LogS (ALOGPS)
-3.53
LogP (ALOGPS)
2.17
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
6
Polar Surface Area
119.22
Refractivity
89.08230000000002
Polarizability
33.99660486609703
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
11.98524794108094
pKa (strongest acidic)
3.8453518439002035
Number of Rings
2
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Carboxylic acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Amino acids, peptides, and analogues
Direct Parent Name
Alpha amino acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Amino acids", "Azacyclic compounds", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Dicarboxylic acids and derivatives", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines"]
External Descriptor Annotations
["Betaxanthins", "non-proteinogenic alpha-amino acid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Aldimine", "Alpha-amino acid", "Amine", "Amino acid", "Aromatic heteromonocyclic compound", "Azacycle", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Dicarboxylic acid or derivatives", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "Monocyclic benzene moiety", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "Propargyl-type 1,3-dipolar organic compound", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tetrahydropyridine"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-0549000000-42812be20f93ca658c1d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fkl-0920000000-f7329d21f8a08af8e0de2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-2910000000-297ca7f196a71fa1c7ae2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0339000000-528b4d03b0de23b4fdf02017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0550-0963000000-a21006185e496bc6a6462017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07wi-2900000000-cf2ab25fa8edfa78fa5d2017-06-28View Spectrum

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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