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Showing metabocard for S-N-Methylcysteine (HMDB0302211)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:01:15 UTC
Update Date2021-09-23 16:01:16 UTC
HMDB IDHMDB0302211
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-N-Methylcysteine
DescriptionS-n-methylcysteine, also known as (2r)-2-amino-3-(methylsulfanyl)propanoic acid or 3-(methylthio)-L-alanine, is a member of the class of compounds known as L-cysteine-s-conjugates. L-cysteine-s-conjugates are compounds containing L-cysteine where the thio-group is conjugated. S-n-methylcysteine is soluble (in water) and a moderately acidic compound (based on its pKa). S-n-methylcysteine can be found in soft-necked garlic, which makes S-n-methylcysteine a potential biomarker for the consumption of this food product. S-n-methylcysteine can be found primarily in blood and urine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302211 (S-N-Methylcysteine)


  Mrv1652305271900212D          

  9  8  0  0  1  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  5  1  1  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  1  0  0  0
M  END
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3D MOL for HMDB0302211 (S-N-Methylcysteine)

HMDB0302211
     RDKit          3D
S-N-Methylcysteine
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8128   -0.2044    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    0.6968   -0.9551 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    0.9376   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -0.3425   -0.3644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7459   -1.0330   -1.6209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    0.0280    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.2848   -0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.7048    1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.5658    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    0.4445    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -1.0468   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.5861   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    1.4457    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -1.0123    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -1.0415   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -2.0342   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    1.7218    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  1
  5 15  1  0
  5 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0302211 (S-N-Methylcysteine)


  Mrv1652305271900212D          

  9  8  0  0  1  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  5  1  1  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302211

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CSC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
IDIDJDIHTAOVLG-VKHMYHEASA-N

> <FORMULA>
C4H9NO2S

> <MOLECULAR_WEIGHT>
135.185

> <EXACT_MASS>
135.035399227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.55671322858222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(methylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-2.404744262255893

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4449295067998698

> <JCHEM_PKA_STRONGEST_BASIC>
9.146384026498897

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
32.8746

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-methylcysteine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0302211 (S-N-Methylcysteine)

HMDB0302211
     RDKit          3D
S-N-Methylcysteine
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8128   -0.2044    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    0.6968   -0.9551 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    0.9376   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -0.3425   -0.3644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7459   -1.0330   -1.6209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    0.0280    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.2848   -0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.7048    1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.5658    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    0.4445    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -1.0468   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.5861   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    1.4457    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -1.0123    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -1.0415   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -2.0342   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    1.7218    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  1
  5 15  1  0
  5 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0302211 (S-N-Methylcysteine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.310  -0.206   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
HETATM    9  H   UNK     0       2.310   2.874   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    3    8                                                       
CONECT    3    2    4    5    9                                             
CONECT    4    3    6    7                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    1    2                                                       
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0302211 (S-N-Methylcysteine)

COMPND    HMDB0302211
HETATM    1  C1  UNL     1       2.813  -0.204   0.217  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.813   0.697  -0.955  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.119   0.938  -0.450  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.678  -0.342  -0.364  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.746  -1.033  -1.621  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.041   0.028   0.091  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.027  -0.285  -0.625  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.287   0.705   1.269  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.260  -0.566   1.107  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.667   0.445   0.570  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.306  -1.047  -0.325  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.381   1.586  -1.199  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.022   1.446   0.532  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.233  -1.012   0.398  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.733  -1.042  -2.013  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.459  -2.034  -1.546  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.415   1.722   1.225  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4   12   13
CONECT    4    5    6   14
CONECT    5   15   16
CONECT    6    7    7    8
CONECT    8   17
END
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SMILES for HMDB0302211 (S-N-Methylcysteine)

[H][C@](N)(CSC)C(O)=O
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INCHI for HMDB0302211 (S-N-Methylcysteine)

InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-2-Amino-3-(methylsulfanyl)propanoic acidChEBI
(R)-2-Amino-3-(methylthio)propanoic acidChEBI
3-(Methylthio)-L-alanineChEBI
L-MethylcysteineChEBI
S-Methyl-L-cysteineChEBI
(2R)-2-Amino-3-(methylsulfanyl)propanoateGenerator
(2R)-2-Amino-3-(methylsulphanyl)propanoateGenerator
(2R)-2-Amino-3-(methylsulphanyl)propanoic acidGenerator
(R)-2-Amino-3-(methylthio)propanoateGenerator
3-(methylthio)-L-(8CI)alanineHMDB
Acm-thiopropionateHMDB
Acm-thiopropionic acidHMDB
L-Aspartic acid dimethyl esterHMDB
S-Acetamidomethyl-deamino-cysteineHMDB
S-Methyl-(9ci)-L-cysteineHMDB
S-Methyl-cysteineHMDB
S-Methyl-DL-cysteineHMDB
S-MethylcysteineHMDB, MeSH
S-11C-Methyl-L-cysteineMeSH, HMDB
S-Methylcysteine, (DL-cys)-isomerMeSH, HMDB
S-Methylcysteine, hydrochloride, (L-cys)-isomerMeSH, HMDB
S-Methylcysteine, (L-cys)-isomerMeSH, HMDB
Chemical FormulaC4H9NO2S
Average Molecular Weight135.185
Monoisotopic Molecular Weight135.035399227
IUPAC Name(2R)-2-amino-3-(methylsulfanyl)propanoic acid
Traditional NameS-methylcysteine
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CSC)C(O)=O
InChI Identifier
InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
InChI KeyIDIDJDIHTAOVLG-VKHMYHEASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-cysteine-S-conjugates
Alternative Parents
Substituents
  • L-cysteine-s-conjugate
  • Alpha-amino acid
  • L-alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Carbonyl group
  • Amine
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.2ALOGPS
logP-2.4ChemAxon
logS-0.31ALOGPS
pKa (Strongest Acidic)2.44ChemAxon
pKa (Strongest Basic)9.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.87 m³·mol⁻¹ChemAxon
Polarizability13.56 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
AllCCS[M+H]+131.07332859911
AllCCS[M+H-H2O]+127.07232859911
AllCCS[M+Na]+135.87432859911
AllCCS[M+NH4]+134.832859911
AllCCS[M-H]-132.05732859911
AllCCS[M+Na-2H]-135.35832859911
AllCCS[M+HCOO]-139.01232859911
DeepCCS[M+H]+123.20130932474
DeepCCS[M-H]-119.6330932474
DeepCCS[M-2H]-156.71630932474
DeepCCS[M+Na]+132.0430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-N-Methylcysteine,2TMS,isomer #1CSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1412.7Semi standard non polar33892256
S-N-Methylcysteine,2TMS,isomer #1CSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1384.5Standard non polar33892256
S-N-Methylcysteine,2TMS,isomer #1CSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1733.0Standard polar33892256
S-N-Methylcysteine,2TMS,isomer #2CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1555.3Semi standard non polar33892256
S-N-Methylcysteine,2TMS,isomer #2CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1468.1Standard non polar33892256
S-N-Methylcysteine,2TMS,isomer #2CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1866.4Standard polar33892256
S-N-Methylcysteine,3TMS,isomer #1CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1570.9Semi standard non polar33892256
S-N-Methylcysteine,3TMS,isomer #1CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1532.6Standard non polar33892256
S-N-Methylcysteine,3TMS,isomer #1CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1610.7Standard polar33892256
S-N-Methylcysteine,2TBDMS,isomer #1CSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1881.6Semi standard non polar33892256
S-N-Methylcysteine,2TBDMS,isomer #1CSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1819.3Standard non polar33892256
S-N-Methylcysteine,2TBDMS,isomer #1CSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1939.1Standard polar33892256
S-N-Methylcysteine,2TBDMS,isomer #2CSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1990.8Semi standard non polar33892256
S-N-Methylcysteine,2TBDMS,isomer #2CSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1907.8Standard non polar33892256
S-N-Methylcysteine,2TBDMS,isomer #2CSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2006.7Standard polar33892256
S-N-Methylcysteine,3TBDMS,isomer #1CSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2255.4Semi standard non polar33892256
S-N-Methylcysteine,3TBDMS,isomer #1CSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2160.7Standard non polar33892256
S-N-Methylcysteine,3TBDMS,isomer #1CSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2001.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - S-N-Methylcysteine GC-MS (1 TMS)splash10-0006-9500000000-daa44ef1254b2abffd372014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - S-N-Methylcysteine GC-MS (2 TMS)splash10-02t9-1950000000-7418765e9cc42b0155e42014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - S-N-Methylcysteine EI-B (Non-derivatized)splash10-03fv-9000000000-d790345dc4143a2c43ef2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - S-N-Methylcysteine GC-MS (Non-derivatized)splash10-0006-9500000000-daa44ef1254b2abffd372017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - S-N-Methylcysteine GC-MS (Non-derivatized)splash10-02t9-1950000000-7418765e9cc42b0155e42017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-N-Methylcysteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-72d010b2583bd53b7e082017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-N-Methylcysteine GC-MS (1 TMS) - 70eV, Positivesplash10-006y-9400000000-3b5fc90a341033d6e2132017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - S-N-Methylcysteine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-014i-1900000000-4a373aa1d088e914bead2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - S-N-Methylcysteine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-00b9-9000000000-04c165848579841841db2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - S-N-Methylcysteine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-00fr-9000000000-1b77045ef8e2cb3b10e82012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - S-N-Methylcysteine EI-B (HITACHI M-80) , Positive-QTOFsplash10-03fv-9000000000-9377aea80fe674b0a8de2012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-N-Methylcysteine 10V, Positive-QTOFsplash10-000f-9700000000-8f3d25ac52279c0928562017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-N-Methylcysteine 20V, Positive-QTOFsplash10-0006-9200000000-b405850a71df669cec122017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-N-Methylcysteine 40V, Positive-QTOFsplash10-006x-9000000000-ace8060e79e2568e8fd62017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-N-Methylcysteine 10V, Negative-QTOFsplash10-0002-9200000000-0100ccbfcee39a28f73d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-N-Methylcysteine 20V, Negative-QTOFsplash10-000b-9000000000-77f7473e8f64b00cba292017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-N-Methylcysteine 40V, Negative-QTOFsplash10-0002-9000000000-5f83877d00d54983d86c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-N-Methylcysteine 10V, Positive-QTOFsplash10-01bc-7900000000-15e4c05adb56715c93d82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-N-Methylcysteine 20V, Positive-QTOFsplash10-00dm-9000000000-5a8e96324e324aab87032021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-N-Methylcysteine 40V, Positive-QTOFsplash10-0002-9000000000-c69e8c7f456c0f6fa2752021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-N-Methylcysteine 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-N-Methylcysteine 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-N-Methylcysteine 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02216
Phenol Explorer Compound IDNot Available
FooDB IDFDB003689
KNApSAcK IDC00000747
Chemspider ID22826
KEGG Compound IDNot Available
BioCyc IDS-METHYL-L-CYSTEINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID45658
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1281351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available