Showing metabocard for Methanethiol (MMDBc0032913)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:27:06 UTC
Update Date2022-08-31 21:45:33 UTC
Metabolite IDMMDBc0032913
Metabolite Identification
Common NameMethanethiol
DescriptionMethanethiol (also known as methyl mercaptan) is a colorless gas that smells like rotten cabbage. It is a natural substance found in the blood, brain, and other tissues of people and animals. It is released from animal feces. It occurs naturally in certain foods, such as some nuts and cheese. It is also one of the main chemicals responsible for bad breath and flatulence. At very high concentrations methanethiol is highly toxic and affects the central nervous system. The chemical formula for methanethiol is CH3SH; it is classified as a thiol. Methanethiol is also considered to be a weak acid, with a pKa of ~10.4. This acidic property makes it reactive with dissolved metals in aqueous solutions. The environmental chemistry of these interactions in seawater or fresh water environments such as lakes has yet to be fully investigated. -- Wikipedia .
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055d24afc38f8>

878
  Mrv1652309042000282D          

  2  1  0  0  0  0            999 V2000
    2.0926   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055d24afc38f8>

HMDB0003227
     RDKit          3D
Methanethiol
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.5142    0.0110   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    0.4674   -0.4104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    0.8806   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -0.8384   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -0.2256    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -0.2950    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
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3D SDF for #<Metabolite:0x000055d24afc38f8>

878
  Mrv1652309042000282D          

  2  1  0  0  0  0            999 V2000
    2.0926   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032913

> <DATABASE_NAME>
MIME

> <SMILES>
CS

> <INCHI_IDENTIFIER>
InChI=1S/CH4S/c1-2/h2H,1H3

> <INCHI_KEY>
LSDPWZHWYPCBBB-UHFFFAOYSA-N

> <FORMULA>
CH4S

> <MOLECULAR_WEIGHT>
48.107

> <EXACT_MASS>
48.003370818

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
5.334205728542365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanethiol

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.8365702916666667

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.3368127837657

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
14.2407

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x000055d24afc38f8>

HMDB0003227
     RDKit          3D
Methanethiol
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.5142    0.0110   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    0.4674   -0.4104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    0.8806   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -0.8384   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -0.2256    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -0.2950    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
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PDB for #<Metabolite:0x000055d24afc38f8>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 878                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  S   UNK     0       3.906  -0.385   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       5.240   0.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for #<Metabolite:0x000055d24afc38f8>

COMPND    HMDB0003227
HETATM    1  C1  UNL     1      -0.514   0.011  -0.019  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.164   0.467  -0.410  1.00  0.00           S  
HETATM    3  H1  UNL     1      -1.178   0.881  -0.268  1.00  0.00           H  
HETATM    4  H2  UNL     1      -0.909  -0.838  -0.619  1.00  0.00           H  
HETATM    5  H3  UNL     1      -0.692  -0.226   1.040  1.00  0.00           H  
HETATM    6  H4  UNL     1       2.129  -0.295   0.276  1.00  0.00           H  
CONECT    1    2    3    4    5
CONECT    2    6
END
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SMILES for #<Metabolite:0x000055d24afc38f8>

CS
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INCHI for #<Metabolite:0x000055d24afc38f8>

InChI=1S/CH4S/c1-2/h2H,1H3
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Synonyms
ValueSource
MethylmercaptanChEBI
CH3SHHMDB
Mercaptan methyliqueHMDB
MercaptomethaneHMDB
MethanethioleHMDB
MethanthiolHMDB
MethvtioloHMDB
Methyl mercaptanHMDB
Methyl sulfhydrateHMDB
Methyl thioalcoholHMDB
MethylmercaptaanHMDB
MetilmercaptanoHMDB
ThiomethaneHMDB
ThiomethanolHMDB
Methylmercaptan, lead (2+) saltMeSH, HMDB
MethanethiolateMeSH, HMDB
Methylmercaptan, sodium saltMeSH, HMDB
Methylmercaptan, mercury (2+) saltMeSH, HMDB
Molecular FormulaCH4S
Average Mass48.107
Monoisotopic Mass48.003370818
IUPAC Namemethanethiol
Traditional Namemethanethiol
CAS Registry Number74-93-1
SMILES
CS
InChI Identifier
InChI=1S/CH4S/c1-2/h2H,1H3
InChI KeyLSDPWZHWYPCBBB-UHFFFAOYSA-N