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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-0419000000-6897fcf4400f3866074b2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0911000000-07ece6e2f7ebcf853fdf2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-2910000000-612b6cf40753edffcfef2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0219000000-1331c4d71c6186c11fea2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfs-0946000000-b12b3ff0f15b476f73352017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0wmr-1900000000-9c2c37f0fdb386313ac22017-06-28View 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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