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

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

Back