precursor

Showing entry for Threonine-betaxanthin

Identification

PhytoHub ID
PHUB000453
Name
Threonine-betaxanthin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
312.278
Monoisotopic Mass
312.095750863
Chemical Formula
C13H16N2O7
IUPAC Name
(2S,4E)-4-[(2Z)-2-[(1-carboxy-2-hydroxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
QRPJLYZEYIAPNC-OUMWIEETSA-N
InChI Identifier
InChI=1S/C13H16N2O7/c1-6(16)10(13(21)22)14-3-2-7-4-8(11(17)18)15-9(5-7)12(19)20/h2-4,6,9-10,15-16H,5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b7-2-,14-3-/t6?,9-,10?/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\C(C(C)O)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.44e-01 g/l
LogS (ALOGPS)
-2.85
LogP (ALOGPS)
0.30
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
156.51999999999998
Refractivity
74.2748
Polarizability
29.407504932664814
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
7.738497324312042
pKa (strongest acidic)
1.588439160224744
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
["Amino acids", "Azacyclic compounds", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Secondary alcohols", "Shiff bases", "Tetrahydropyridines", "Tricarboxylic acids and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aldimine", "Aliphatic heteromonocyclic compound", "Amine", "Amino acid", "Azacycle", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Hydroxy acid", "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", "Propargyl-type 1,3-dipolar organic compound", "Secondary alcohol", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tetrahydropyridine", "Tricarboxylic acid or derivatives"]

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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