Showing metabocard for Ethanthiol (MMDBc0033632)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:56:43 UTC
Update Date2025-01-17 01:27:37 UTC
Metabolite IDMMDBc0033632
Metabolite Identification
Common NameEthanthiol
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923428d8b8>


  Mrv0541 02241221342D          

  3  2  0  0  0  0            999 V2000
    1.2376   -0.7146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f923428d8b8>

HMDB0252004
     RDKit          3D
Ethanethiol
  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.8379   -0.4548   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    0.7056    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    0.2459   -0.5857 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -1.3029   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.1786   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -0.7823    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    1.5362   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.0176    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -0.7866    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
M  END
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3D SDF for #<Metabolite:0x00007f923428d8b8>


  Mrv0541 02241221342D          

  3  2  0  0  0  0            999 V2000
    1.2376   -0.7146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033632

> <DATABASE_NAME>
MIME

> <SMILES>
CCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3

> <INCHI_KEY>
DNJIEGIFACGWOD-UHFFFAOYSA-N

> <FORMULA>
C2H6S

> <MOLECULAR_WEIGHT>
62.134

> <EXACT_MASS>
62.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.2530310229472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanethiol

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.089600282

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.229032645424418

> <JCHEM_PKA_STRONGEST_BASIC>
-9.549918995117391

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
19.0385

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f923428d8b8>

HMDB0252004
     RDKit          3D
Ethanethiol
  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.8379   -0.4548   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    0.7056    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    0.2459   -0.5857 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -1.3029   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.1786   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -0.7823    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    1.5362   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.0176    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -0.7866    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
M  END
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PDB for #<Metabolite:0x00007f923428d8b8>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.978  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for #<Metabolite:0x00007f923428d8b8>

COMPND    HMDB0252004
HETATM    1  C1  UNL     1      -0.838  -0.455  -0.058  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.114   0.706   0.018  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.768   0.246  -0.586  1.00  0.00           S  
HETATM    4  H1  UNL     1      -0.355  -1.303  -0.584  1.00  0.00           H  
HETATM    5  H2  UNL     1      -1.812  -0.179  -0.527  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.094  -0.782   0.978  1.00  0.00           H  
HETATM    7  H4  UNL     1      -0.316   1.536  -0.545  1.00  0.00           H  
HETATM    8  H5  UNL     1       0.260   1.018   1.088  1.00  0.00           H  
HETATM    9  H6  UNL     1       2.272  -0.787   0.216  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3    7    8
CONECT    3    9
END
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SMILES for #<Metabolite:0x00007f923428d8b8>

CCS
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INCHI for #<Metabolite:0x00007f923428d8b8>

InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
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Synonyms
ValueSource
Ethyl-mercaptanMetaCyc
Ethanethiol silver salt (+2)MeSH
Ethanethiol sodium saltMeSH
Ethyl mercaptanMeSH
Molecular FormulaC2H6S
Average Mass62.134
Monoisotopic Mass62.019020882
IUPAC Nameethanethiol
Traditional Nameethanethiol
CAS Registry NumberNot Available
SMILES
CCS
InChI Identifier
InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
InChI KeyDNJIEGIFACGWOD-UHFFFAOYSA-N