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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2391000000-7bc3a5d27364404955f12017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002g-1389000000-759e05901e3b07f74d662017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udm-1960000000-545b312e3acd79dce0272017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-6970000000-ddc4f799391e755ad3ac2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0005-8298000000-915e330f7aa0b0c6ab002017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9241000000-7360acc7e1647ae493962017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-68a60b0491eeab14f20a2017-06-28View Spectrum

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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