precursor

Showing entry for Dopamine-betaxanthin

Identification

PhytoHub ID
PHUB000441
Name
Dopamine-betaxanthin
Systematic Name
Not Available
Synonyms
  • Miraxanthin V
  • miraxanthin-V
CAS Number
5375-64-4
Average Mass
346.339
Monoisotopic Mass
346.116486308
Chemical Formula
C17H18N2O6
IUPAC Name
(4E)-4-[(2Z)-2-{[2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
PDKFHZWVCCZUIF-YJHWCPSBSA-N
InChI Identifier
InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6-
SMILES
OC(=O)C1C\C(=C/C=N\CCC2=CC=C(O)C(O)=C2)C=C(N1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.64e-02 g/l
LogS (ALOGPS)
-3.66
LogP (ALOGPS)
2.22
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
139.45
Refractivity
91.06320000000001
Polarizability
34.88952504875862
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
11.706908236363846
pKa (strongest acidic)
3.839038610201701
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", "1-hydroxy-4-unsubstituted benzenoids", "Amino acids", "Azacyclic compounds", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Catechols", "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", "catecholamine"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aldimine", "Alpha-amino acid", "Amine", "Amino acid", "Aromatic heteromonocyclic compound", "Azacycle", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Catechol", "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

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

Back