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Showing metabocard for S-Methylmethionine (HMDB0038670)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 00:00:09 UTC
Update Date2022-09-22 18:34:26 UTC
HMDB IDHMDB0038670
Secondary Accession Numbers
  • HMDB38670
Metabolite Identification
Common NameS-Methylmethionine
DescriptionS-Methylmethionine (SMM) belongs to the class of organic compounds known as methionines and derivatives. Methionines and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. S-Methylmethionine is a derivative of methionine. It is biosynthesized from L-methionine which is first converted to S-adenosylmethionine. The subsequent conversion, involving replacement of the adenosyl group by a methyl group is catalyzed by the enzyme methionine S-methyltransferase. S-methylmethionine is particularly abundant in plants, being more abundant than methionine. As a result, S-Methylmethionine is found, on average, in the highest concentration within a few different plant foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea, black tea. It is also found in garden tomatoes. S-Methylmethionine has also been detected, but not quantified in, several different foods, such as prunus (cherry, plum), barley, nuts, root vegetables, onion-family vegetables, and sapodillas (Manilkara zapota). This could make S-methylmethionine a potential biomarker for the consumption of these foods. S-Methylmethionine is naturally found in barley and is further created during the malting process to produce beer. SMM can be subsequently converted to dimethyl sulfide (DMS) during the malt kilning process, causing an undesirable flavor in beer. Lightly kilned malts such as pilsner or lager malts retain much of their SMM content while higher kilned malt such as pale ale malt has substantially more of the SMM converted to DMS in the malt. S- The biological roles of S-methylmethionine are not well understood. Speculated roles include methionine storage, use as a methyl donor, regulation of S-adenosylmethionine. 
Structure
Data?1563863237
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038670 (S-Methylmethionine)


  Mrv0541 05061310342D          

 10  9  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
M  CHG  1  10   1
M  END
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3D MOL for HMDB0038670 (S-Methylmethionine)

HMDB0038670
     RDKit          3D
S-Methylmethionine
 24 23  0  0  0  0  0  0  0  0999 V2000
    2.5835    1.2477   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -0.1837    0.7487 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.0417   -1.5436    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -0.6296    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    0.4394    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -0.0738   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.2709    0.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.9845   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    0.7394    0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    2.1895   -0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    2.0948   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    1.5506    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202    0.9355   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.5733   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -2.5040    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -1.3326    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.9259   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.5248    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    0.6691    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    1.3694   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -0.3184   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -2.1117   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -1.1807    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    2.9530   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
M  CHG  1   2   1
M  END
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3D SDF for HMDB0038670 (S-Methylmethionine)


  Mrv0541 05061310342D          

 10  9  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
HMDB0038670

> <DATABASE_NAME>
hmdb

> <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_KEY>
YDBYJHTYSHBBAU-UHFFFAOYSA-O

> <FORMULA>
C6H14NO2S

> <MOLECULAR_WEIGHT>
164.246

> <EXACT_MASS>
164.074524387

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.684953044142915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-amino-3-carboxypropyl)dimethylsulfanium

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-3.3250557102888223

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.236989607571266

> <JCHEM_PKA_STRONGEST_BASIC>
9.414777499242314

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
41.0974

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-methylmethionine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0038670 (S-Methylmethionine)

HMDB0038670
     RDKit          3D
S-Methylmethionine
 24 23  0  0  0  0  0  0  0  0999 V2000
    2.5835    1.2477   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -0.1837    0.7487 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.0417   -1.5436    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -0.6296    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    0.4394    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -0.0738   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.2709    0.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.9845   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    0.7394    0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    2.1895   -0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    2.0948   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    1.5506    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202    0.9355   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.5733   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -2.5040    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -1.3326    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.9259   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.5248    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    0.6691    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    1.3694   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -0.3184   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -2.1117   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -1.1807    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    2.9530   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
M  CHG  1   2   1
M  END
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PDB for HMDB0038670 (S-Methylmethionine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+1
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3   10                                                       
CONECT    5    3    6    7                                                  
CONECT    6    5    8    9                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    1    2    4                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0038670 (S-Methylmethionine)

COMPND    HMDB0038670
HETATM    1  C1  UNL     1       2.583   1.248  -0.041  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.932  -0.184   0.749  1.00  0.00           S1+
HETATM    3  C2  UNL     1       3.042  -1.544   0.495  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.334  -0.630   0.147  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.692   0.439   0.341  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.006  -0.074  -0.217  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.455  -1.271   0.439  1.00  0.00           N  
HETATM    8  C6  UNL     1      -3.052   0.985  -0.180  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.153   0.739   0.386  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.754   2.189  -0.774  1.00  0.00           O  
HETATM   11  H1  UNL     1       1.894   2.095  -0.064  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.498   1.551   0.514  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.920   0.935  -1.064  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.278  -1.573  -0.589  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.608  -2.504   0.859  1.00  0.00           H  
HETATM   16  H6  UNL     1       4.011  -1.333   1.028  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.348  -0.926  -0.924  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.003  -1.525   0.709  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.842   0.669   1.409  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.459   1.369  -0.217  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.833  -0.318  -1.282  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.365  -2.112  -0.161  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.403  -1.181   0.846  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.438   2.953  -0.178  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    8   21
CONECT    7   22   23
CONECT    8    9    9   10
CONECT   10   24
END
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SMILES for HMDB0038670 (S-Methylmethionine)

C[S+](C)CCC(N)C(O)=O
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INCHI for HMDB0038670 (S-Methylmethionine)

InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(3-amino-3-Carboxypropyl)dimethylsulfonium(1+), 9ci, 8ciHMDB
S-Methyl-L-methionineHMDB
Chloride, methionine methylsulfoniumMeSH, HMDB
Methionine methylsulfonium chlorideMeSH, HMDB
MethylmethionineMeSH, HMDB
Methylmethionine sulfonium chlorideMeSH, HMDB
Methylsulfonium chloride, methionineMeSH, HMDB
S MethylmethionineMeSH, HMDB
Chloride, methylmethioninesulfoniumMeSH, HMDB
Sulfonium, ((3S)-3-amino-3-carboxypropyl)dimethyl-, inner saltMeSH, HMDB
Methylmethioninesulfonium chlorideMeSH, HMDB
Vitamin uMeSH, HMDB
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
Description Belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentMethionine and derivatives
Alternative Parents
Substituents
  • Methionine or derivatives
  • Alpha-amino acid
  • Thia fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point139 °C (decomposition)Not Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.36331661259
DarkChem[M-H]-131.54631661259
DeepCCS[M+H]+129.98930932474
DeepCCS[M-H]-126.22730932474
DeepCCS[M-2H]-163.48130932474
DeepCCS[M+Na]+138.86430932474
AllCCS[M+H]+133.332859911
AllCCS[M+H-H2O]+129.732859911
AllCCS[M+NH4]+136.732859911
AllCCS[M+Na]+137.732859911
AllCCS[M-H]-140.032859911
AllCCS[M+Na-2H]-142.332859911
AllCCS[M+HCOO]-144.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.53 minutes32390414
Predicted by Siyang on May 30, 20229.2513 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.26 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid446.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid495.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid281.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid54.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid52.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid261.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid235.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)987.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid588.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid40.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid667.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid201.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid190.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate953.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA753.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water347.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-MethylmethionineC[S+](C)CCC(N)C(O)=O2183.7Standard polar33892256
S-MethylmethionineC[S+](C)CCC(N)C(O)=O1308.4Standard non polar33892256
S-MethylmethionineC[S+](C)CCC(N)C(O)=O1474.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-Methylmethionine,1TMS,isomer #1C[S+](C)CCC(N)C(=O)O[Si](C)(C)C1358.9Semi standard non polar33892256
S-Methylmethionine,1TMS,isomer #2C[S+](C)CCC(N[Si](C)(C)C)C(=O)O1454.0Semi standard non polar33892256
S-Methylmethionine,2TMS,isomer #1C[S+](C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1461.7Semi standard non polar33892256
S-Methylmethionine,2TMS,isomer #1C[S+](C)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1531.7Standard non polar33892256
S-Methylmethionine,2TMS,isomer #2C[S+](C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1634.2Semi standard non polar33892256
S-Methylmethionine,2TMS,isomer #2C[S+](C)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1588.9Standard non polar33892256
S-Methylmethionine,3TMS,isomer #1C[S+](C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1632.1Semi standard non polar33892256
S-Methylmethionine,3TMS,isomer #1C[S+](C)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1654.3Standard non polar33892256
S-Methylmethionine,1TBDMS,isomer #1C[S+](C)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C1590.9Semi standard non polar33892256
S-Methylmethionine,1TBDMS,isomer #2C[S+](C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O1679.9Semi standard non polar33892256
S-Methylmethionine,2TBDMS,isomer #1C[S+](C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1908.7Semi standard non polar33892256
S-Methylmethionine,2TBDMS,isomer #1C[S+](C)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1969.5Standard non polar33892256
S-Methylmethionine,2TBDMS,isomer #2C[S+](C)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2049.5Semi standard non polar33892256
S-Methylmethionine,2TBDMS,isomer #2C[S+](C)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2028.0Standard non polar33892256
S-Methylmethionine,3TBDMS,isomer #1C[S+](C)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2284.7Semi standard non polar33892256
S-Methylmethionine,3TBDMS,isomer #1C[S+](C)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2291.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-Methylmethionine GC-MS (Non-derivatized) - 70eV, Positivesplash10-03xr-9600000000-31877974a2a73693c8d92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Methylmethionine GC-MS (1 TMS) - 70eV, Positivesplash10-0629-9400000000-f82a0c4d166de3a4966b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Methylmethionine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - S-Methylmethionine 30V, Positive-QTOFsplash10-0ab9-9700000000-05e1395a26bf999e10f82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - S-Methylmethionine 0V, Positive-QTOFsplash10-03di-0900000000-50569e3897f7d53688042021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - S-Methylmethionine 10V, Positive-QTOFsplash10-0zfr-6900000000-17907795db5aa38cb0d32021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methylmethionine 10V, Positive-QTOFsplash10-02t9-0900000000-1c593a8242fb277a76ae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methylmethionine 20V, Positive-QTOFsplash10-0aor-8900000000-586659c7bdf583fdac592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methylmethionine 40V, Positive-QTOFsplash10-06vi-9100000000-7536d21f47277c6d682f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methylmethionine 10V, Positive-QTOFsplash10-0nmi-7900000000-fa07fa5a6cf9bfc896112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methylmethionine 20V, Positive-QTOFsplash10-0a4i-9100000000-820f5f35e25cd2f52cfe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methylmethionine 40V, Positive-QTOFsplash10-0a4i-9000000000-f3e149e0e4649d0d4f892021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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 IDMMET
MarkerDB IDNot Available
Good Scents 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.. .