precursor

Showing entry for 5-Hydroxynorvaline-betaxanthin

Identification

PhytoHub ID
PHUB000456
Name
5-Hydroxynorvaline-betaxanthin
Systematic Name
Not Available
Synonyms
  • Humilixanthin
CAS Number
Not Available
Average Mass
326.305
Monoisotopic Mass
326.111400928
Chemical Formula
C14H18N2O7
IUPAC Name
(2R,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-4-hydroxybutyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
RVPIQBBRHBAQKG-CFJJVPNFSA-N
InChI Identifier
InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3-,15-4-/t9-,11+/m0/s1
SMILES
OCCC[C@H](\N=C/C=C1\C[C@@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.85e-01 g/l
LogS (ALOGPS)
-3.06
LogP (ALOGPS)
0.34
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
8
Polar Surface Area
156.51999999999998
Refractivity
79.36599999999999
Polarizability
31.43539156218162
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.670476100375264
pKa (strongest acidic)
1.6970416578804552
Number of Rings
1
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
D-alpha-amino acids
Alternative Parent Names
["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Primary alcohols", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines", "Tricarboxylic acids and derivatives"]
External Descriptor Annotations
["Betaxanthins", "non-proteinogenic alpha-amino acid"]
Substituent Names
["Alcohol", "Aldimine", "Aliphatic heteromonocyclic compound", "Amine", "Amino acid", "Azacycle", "Carbonyl group", "Carboxylic acid", "D-alpha-amino acid", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary alcohol", "Propargyl-type 1,3-dipolar organic compound", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tetrahydropyridine", "Tricarboxylic acid or derivatives"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a7i-0289000000-e40b8ca4667e4cb27adb2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gwf-1971000000-b6e8f9e39ef36bb893ec2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ki-4890000000-18fd96b9779b4eb678012017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0279000000-2e7a053b0c51207c44dd2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0569-0392000000-62c9cb5e1ad52ce29ab42017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0019-8920000000-916d61a12d66d8cfcb442017-06-28View Spectrum

Food Sources

NameGroup
Common beetrootVegetables, Root 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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