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Showing metabocard for Methylcysteine (HMDB0002108)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:36 UTC
Update Date2023-02-21 17:16:10 UTC
HMDB IDHMDB0002108
Secondary Accession Numbers
  • HMDB02108
Metabolite Identification
Common NameMethylcysteine
DescriptionMethylcysteine is one of the identified number of bioactive substances in garlic that are water soluble (PMID 16484549 ). It has been suggested that the use of these organosulfur agents derived from garlic could protect partially oxidized and glycated LDL or plasma against further oxidative and glycative deterioration, which might benefit patients with diabetic-related vascular diseases (PMID 15161248 ). It may also exert some chemopreventive effects on chemical carcinogenesis. However, it should be borne in mind that may also demonstrate promotion potential, depending on the organ examined (PMID 9591199 ). Methylcystein is a biomarker for the consumption of dried and cooked beans.
Structure
Data?1676999770
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002108 (Methylcysteine)


  Mrv1652303062020142D          

  8  7  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
    1.2374    0.7145    0.0000 C   0  0  2  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
    1.2374   -0.1105    0.0000 N   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
   -0.1913    0.7145    0.0000 O   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  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
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3D MOL for HMDB0002108 (Methylcysteine)

HMDB0002108
     RDKit          3D
Methylcysteine
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.1081    0.2326   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -0.4835   -1.0813 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    0.2615    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.3568   -0.3039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0987   -1.7709   -0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    0.3403    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -0.2586    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.7042    0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727    1.3489   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -0.2213   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -0.0645    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    1.3457   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    0.2170    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.1839   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -2.1882   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -2.0602    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    2.1376   -0.5880 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  6
  5 15  1  0
  5 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0002108 (Methylcysteine)


  Mrv1652303062020142D          

  8  7  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
    1.2374    0.7145    0.0000 C   0  0  2  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
    1.2374   -0.1105    0.0000 N   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
   -0.1913    0.7145    0.0000 O   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  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002108

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
IDIDJDIHTAOVLG-GSVOUGTGSA-N

> <FORMULA>
C4H9NO2S

> <MOLECULAR_WEIGHT>
135.18

> <EXACT_MASS>
135.035399708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.556713240518585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
63.32000000000001

> <JCHEM_REFRACTIVITY>
32.8746

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(methylsulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0002108 (Methylcysteine)

HMDB0002108
     RDKit          3D
Methylcysteine
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.1081    0.2326   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -0.4835   -1.0813 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    0.2615    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.3568   -0.3039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0987   -1.7709   -0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    0.3403    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -0.2586    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.7042    0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727    1.3489   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -0.2213   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -0.0645    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    1.3457   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    0.2170    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.1839   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -2.1882   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -2.0602    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    2.1376   -0.5880 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  6
  5 15  1  0
  5 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0002108 (Methylcysteine)

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         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       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    7                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    6    8                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
CONECT    7    1    2                                                       
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0002108 (Methylcysteine)

COMPND    HMDB0002108
HETATM    1  C1  UNL     1       3.108   0.233  -0.747  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.470  -0.484  -1.081  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.233   0.261   0.001  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.115  -0.357  -0.304  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.099  -1.771  -0.086  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.190   0.340   0.459  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.992  -0.259   1.211  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.298   1.704   0.324  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.073   1.349  -0.855  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.804  -0.221  -1.491  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.465  -0.064   0.271  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.160   1.346  -0.269  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.488   0.217   1.064  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.336  -0.184  -1.380  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.012  -2.188  -0.280  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.669  -2.060   0.815  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.090   2.138  -0.588  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 HMDB0002108 (Methylcysteine)

CSC[C@@H](N)C(O)=O
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INCHI for HMDB0002108 (Methylcysteine)

InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2R)-2-Amino-3-(methylsulfanyl)propanoic acidHMDB
(R)-2-Amino-3-(methylthio)propanoic acidHMDB
3-(Methylthio)-L-alanineHMDB
L-MethylcysteineHMDB
S-Methyl-L-cysteineHMDB
(2R)-2-Amino-3-(methylsulfanyl)propanoateHMDB
(2R)-2-Amino-3-(methylsulphanyl)propanoateHMDB
(2R)-2-Amino-3-(methylsulphanyl)propanoic acidHMDB
(R)-2-Amino-3-(methylthio)propanoateHMDB
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
S-11C-Methyl-L-cysteineHMDB
S-Methylcysteine, (DL-cys)-isomerHMDB
S-Methylcysteine, hydrochloride, (L-cys)-isomerHMDB
S-Methylcysteine, (L-cys)-isomerHMDB
Chemical FormulaC4H9NO2S
Average Molecular Weight135.18
Monoisotopic Molecular Weight135.035399708
IUPAC Name(2S)-2-amino-3-(methylsulfanyl)propanoic acid
Traditional Name(2S)-2-amino-3-(methylsulfanyl)propanoic acid
CAS Registry Number1187-84-4
SMILES
CSC[C@@H](N)C(O)=O
InChI Identifier
InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
InChI KeyIDIDJDIHTAOVLG-GSVOUGTGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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 ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • S-alkyl-l-cysteine
  • Alpha-amino acid
  • D-alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point300.30 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility225200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.380 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility65.8 g/LALOGPS
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
DeepCCS[M+H]+122.84730932474
DeepCCS[M-H]-119.61730932474
DeepCCS[M-2H]-156.52330932474
DeepCCS[M+Na]+131.48330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethylcysteineCSC[C@@H](N)C(O)=O2127.7Standard polar33892256
MethylcysteineCSC[C@@H](N)C(O)=O1217.3Standard non polar33892256
MethylcysteineCSC[C@@H](N)C(O)=O1481.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylcysteine,1TMS,isomer #1CSC[C@@H](N)C(=O)O[Si](C)(C)C1298.5Semi standard non polar33892256
Methylcysteine,1TMS,isomer #2CSC[C@@H](N[Si](C)(C)C)C(=O)O1385.2Semi standard non polar33892256
Methylcysteine,2TMS,isomer #1CSC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1412.7Semi standard non polar33892256
Methylcysteine,2TMS,isomer #1CSC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1384.5Standard non polar33892256
Methylcysteine,2TMS,isomer #1CSC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1733.0Standard polar33892256
Methylcysteine,2TMS,isomer #2CSC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1555.3Semi standard non polar33892256
Methylcysteine,2TMS,isomer #2CSC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1468.1Standard non polar33892256
Methylcysteine,2TMS,isomer #2CSC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1866.4Standard polar33892256
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
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
Methylcysteine,3TMS,isomer #1CSC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1610.7Standard polar33892256
Methylcysteine,1TBDMS,isomer #1CSC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C1536.6Semi standard non polar33892256
Methylcysteine,1TBDMS,isomer #2CSC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O1634.6Semi standard non polar33892256
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
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
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
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
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
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
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
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
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
Predicted GC-MSPredicted GC-MS Spectrum - Methylcysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcysteine 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcysteine 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcysteine 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcysteine 10V, Positive-QTOFsplash10-014i-3900000000-5cbf55ce6a100129ce262021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcysteine 20V, Positive-QTOFsplash10-00dj-9200000000-db00622b129035e9b4e32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcysteine 40V, Positive-QTOFsplash10-0002-9000000000-b7d1bbbfc29f4c11b4722021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified3.9 +/- 1.9 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.34-0.82 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified0.35-0.63 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified0.0796-0.717 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified0.0177-0.619 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified0.34-0.82 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified0.35-0.63 umol/mmol creatinineAdult (>18 years old)MaleNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003689
KNApSAcK IDC00000747
Chemspider ID79551
KEGG Compound IDNot Available
BioCyc IDS-METHYL-L-CYSTEINE
BiGG IDNot Available
Wikipedia LinkS-Methylcysteine
METLIN ID6490
PubChem Compound24417
PDB ID060
ChEBI ID45658
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1281351
References
Synthesis ReferenceMa, Chengjun; Yao, Fei; Zhang, Guanyong. Synthesis of S-methyl-L-cysteine. Huaxue Shijie (2003), 44(7), 370-372.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Huang CN, Horng JS, Yin MC: Antioxidative and antiglycative effects of six organosulfur compounds in low-density lipoprotein and plasma. J Agric Food Chem. 2004 Jun 2;52(11):3674-8. [PubMed:15161248 ]
  2. Rivlin RS: Is garlic alternative medicine? J Nutr. 2006 Mar;136(3 Suppl):713S-715S. [PubMed:16484549 ]
  3. Fukushima S, Takada N, Hori T, Wanibuchi H: Cancer prevention by organosulfur compounds from garlic and onion. J Cell Biochem Suppl. 1997;27:100-5. [PubMed:9591199 ]
  4. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details
1. Methylated-DNA--protein-cysteine methyltransferase
General function:
Involved in methylated-DNA-[protein]-cysteine S-methyltransferase activity
Specific function:
Involved in the cellular defense against the biological effects of O6-methylguanine (O6-MeG) in DNA. Repairs alkylated guanine in DNA by stoichiometrically transferring the alkyl group at the O-6 position to a cysteine residue in the enzyme. This is a suicide reaction:the enzyme is irreversibly inactivated
Gene Name:
MGMT
Uniprot ID:
P16455
Molecular weight:
21645.8
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Enzyme Details
2. Cathepsin D
General function:
Involved in aspartic-type endopeptidase activity
Specific function:
Acid protease active in intracellular protein breakdown. Involved in the pathogenesis of several diseases such as breast cancer and possibly Alzheimer disease
Gene Name:
CTSD
Uniprot ID:
P07339
Molecular weight:
44551.8
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]