precursor

Showing entry for Methionine sulfoxide-betaxanthin

Identification

PhytoHub ID
PHUB000437
Name
Methionine sulfoxide-betaxanthin
Systematic Name
Not Available
Synonyms
  • Miraxanthin I
CAS Number
5296-79-7
Average Mass
358.37
Monoisotopic Mass
358.083472102
Chemical Formula
C14H18N2O7S
IUPAC Name
(2S,4E)-4-(2-{[(1S)-1-carboxy-3-methanesulfinylpropyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI Key
KRWNKOCPQBHMPM-PVDTWJDUSA-N
InChI Identifier
InChI=1S/C14H18N2O7S/c1-24(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-,24?/m0/s1
SMILES
[H][C@]1(C\C(=C/C=N[C@@H](CCS(C)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.37e-01 g/l
LogS (ALOGPS)
-2.63
LogP (ALOGPS)
0.16
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
153.35999999999999
Refractivity
87.1577
Polarizability
34.91555372553645
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.421228869450063
pKa (strongest acidic)
1.4906699877011316
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", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Sulfinyl compounds", "Sulfoxides", "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", "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", "Sulfinyl compound", "Sulfoxide", "Tetrahydropyridine", "Thia fatty acid", "Tricarboxylic acid or derivatives"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0btc-0229000000-49197f81bc10b73629c02017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gvo-0943000000-c037fc11d1409b83521e2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2970000000-462fc2e98957491bcaae2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9126000000-840122e2420a26e7d0fe2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-3c7991d22ff473e99c862017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9100000000-e2713cb34de47efc5ca12017-06-28View 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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