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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-12 00:00:09 UTC
Update Date2019-07-23 06:27:17 UTC
HMDB IDHMDB0038670
Secondary Accession Numbers
  • HMDB38670
Metabolite Identification
Common NameS-Methylmethionine
Description(S)-S-Methylmethionine is found in brassicas. (S)-S-Methylmethionine is isolated from cabbage leaves and other fruits and vegetables.
Structure
Data?1563863237
Synonyms
ValueSource
(3-amino-3-Carboxypropyl)dimethylsulfonium(1+), 9ci, 8ciHMDB
S-Methyl-L-methionineHMDB
Chloride, methionine methylsulfoniumMeSH
Methionine methylsulfonium chlorideMeSH
MethylmethionineMeSH
Methylmethionine sulfonium chlorideMeSH
Methylsulfonium chloride, methionineMeSH
S MethylmethionineMeSH
Chloride, methylmethioninesulfoniumMeSH
Sulfonium, ((3S)-3-amino-3-carboxypropyl)dimethyl-, inner saltMeSH
Methylmethioninesulfonium chlorideMeSH
Vitamin uMeSH
Chemical FormulaC6H14NO2S
Average Molecular Weight164.246
Monoisotopic Molecular Weight164.074524387
IUPAC Name(3-amino-3-carboxypropyl)dimethylsulfanium
Traditional NameS-methylmethionine
CAS Registry Number13065-25-3
SMILES
C[S+](C)CCC(N)C(O)=O
InChI Identifier
InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1
InChI KeyYDBYJHTYSHBBAU-UHFFFAOYSA-O
Chemical Taxonomy
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point139 °C (decomposition)Not Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.12 g/LALOGPS
logP-1.3ALOGPS
logP-3.3ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.24ChemAxon
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.1 m³·mol⁻¹ChemAxon
Polarizability17.68 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03xr-9600000000-31877974a2a73693c8d9JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0629-9400000000-f82a0c4d166de3a4966bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02t9-0900000000-1c593a8242fb277a76aeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-8900000000-586659c7bdf583fdac59JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06vi-9100000000-7536d21f47277c6d682fJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018070
KNApSAcK IDNot Available
Chemspider ID445
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkS-Methylmethionine
METLIN IDNot Available
PubChem Compound458
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .