Showing metabocard for Methyl Coenzyme M (MMDBc0049921)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:46:20 UTC
Update Date2022-09-01 02:17:21 UTC
Metabolite IDMMDBc0049921
Metabolite Identification
Common NameMethyl Coenzyme M
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4c64ef68>

 
  Mrv1533006041519312D          
 
  8  7  0  0  0  0            999 V2000
   11.0488   -8.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8498   -8.7146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876   -8.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8461   -9.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6622   -8.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385   -7.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -8.6050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669   -8.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb4c64ef68>

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3D SDF for #<Metabolite:0x00007fdb4c64ef68>
 
  Mrv1533006041519312D          
 
  8  7  0  0  0  0            999 V2000
   11.0488   -8.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8498   -8.7146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876   -8.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8461   -9.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6622   -8.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385   -7.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -8.6050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669   -8.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049921

> <DATABASE_NAME>
MIME

> <SMILES>
CSCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)

> <INCHI_KEY>
FGMRHOCVEPGURB-UHFFFAOYSA-N

> <FORMULA>
C3H8O3S2

> <MOLECULAR_WEIGHT>
156.21

> <EXACT_MASS>
155.991486466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.500718244144297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-0.01581521733333309

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9971831977980647

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
33.781200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl coenzyme M

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb4c64ef68>
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PDB for #<Metabolite:0x00007fdb4c64ef68>
HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      20.624 -16.260   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      22.120 -16.267   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      19.390 -15.329   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      22.113 -17.798   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      23.636 -16.330   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      22.099 -14.659   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      18.043 -16.063   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      16.738 -15.266   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5    6                                             
CONECT    3    1    7                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x00007fdb4c64ef68>
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SMILES for #<Metabolite:0x00007fdb4c64ef68>
CSCCS(O)(=O)=O
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INCHI for #<Metabolite:0x00007fdb4c64ef68>
InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)
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Synonyms
ValueSource
2-(Methylthio)ethanesulfonateChEBI
2-(Methylthio)ethanesulfonic acidChEBI
Methyl coenzyme mChEBI
Methyl comChEBI
Methyl-coenzyme mChEBI
Methylcoenzym mChEBI
Methylcoenzyme mChEBI
Metilcoenzima mChEBI
2-(Methylsulfanyl)ethane-1-sulfonateKegg
2-(Methylthio)ethanesulphonateGenerator
2-(Methylthio)ethanesulphonic acidGenerator
2-(Methylsulfanyl)ethane-1-sulfonic acidGenerator
2-(Methylsulphanyl)ethane-1-sulphonateGenerator
2-(Methylsulphanyl)ethane-1-sulphonic acidGenerator
CH3-S-Coenzyme mMeSH
Methyl coenzyme m, ammonium saltMeSH
Methyl-comKEGG
Molecular FormulaC3H8O3S2
Average Mass156.21
Monoisotopic Mass155.991486466
IUPAC Name2-(methylsulfanyl)ethane-1-sulfonic acid
Traditional Namemethyl coenzyme M
CAS Registry NumberNot Available
SMILES
CSCCS(O)(=O)=O
InChI Identifier
InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)
InChI KeyFGMRHOCVEPGURB-UHFFFAOYSA-N