precursor

Showing entry for Methionine-betaxanthin

Identification

PhytoHub ID
PHUB000438
Name
Methionine-betaxanthin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
342.37
Monoisotopic Mass
342.088557482
Chemical Formula
C14H18N2O6S
IUPAC Name
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
OOEBWEUZBRBRQY-AIJRUOFWSA-N
InChI Identifier
InChI=1S/C14H18N2O6S/c1-23-5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2-,15-4-/t9-,11-/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N\[C@@H](CCSC)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.41e-01 g/l
LogS (ALOGPS)
-3.39
LogP (ALOGPS)
0.74
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
136.29
Refractivity
85.401
Polarizability
33.67012828532606
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.70823047353023
pKa (strongest acidic)
1.7636115798358285
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", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Dialkylthioethers", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Sulfenyl compounds", "Tetrahydropyridines", "Thia fatty acids", "Tricarboxylic acids and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["Aldimine", "Aliphatic heteromonocyclic compound", "Amine", "Amino acid", "Azacycle", "Carbonyl group", "Carboxylic acid", "Dialkylthioether", "Enamine", "Fatty acyl", "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", "Organosulfur compound", "Propargyl-type 1,3-dipolar organic compound", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Sulfenyl compound", "Tetrahydropyridine", "Thia fatty acid", "Thioether", "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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