precursor

Showing entry for Ethanolamine-betaxanthin

Identification

PhytoHub ID
PHUB000455
Name
Ethanolamine-betaxanthin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
254.242
Monoisotopic Mass
254.090271559
Chemical Formula
C11H14N2O5
IUPAC Name
(2S,4E)-4-[(2E)-2-[(2-hydroxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
NNZFPQMVIVEAPP-TUKBYBJDSA-N
InChI Identifier
InChI=1S/C11H14N2O5/c14-4-3-12-2-1-7-5-8(10(15)16)13-9(6-7)11(17)18/h1-2,5,9,13-14H,3-4,6H2,(H,15,16)(H,17,18)/b7-1-,12-2+/t9-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N/CCO)C=C(N1)C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.86e-01 g/l
LogS (ALOGPS)
-2.64
LogP (ALOGPS)
0.09
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
119.22000000000001
Refractivity
64.02610000000001
Polarizability
25.293809594307035
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
9.541927161324207
pKa (strongest acidic)
3.7032211031752826
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
L-alpha-amino acids
Alternative Parent Names
["Alkanolamines", "Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Dicarboxylic acids and derivatives", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Primary alcohols", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aldimine", "Aliphatic heteromonocyclic compound", "Alkanolamine", "Amine", "Amino acid", "Azacycle", "Carbonyl group", "Carboxylic acid", "Dicarboxylic acid or derivatives", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "L-alpha-amino acid", "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"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

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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