Showing metabocard for 2-(methylsulfanyl)acetaldehyde (MMDBc0054153)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:56:17 UTC
Update Date2024-10-09 19:02:10 UTC
Metabolite IDMMDBc0054153
Metabolite Identification
Common Name2-(methylsulfanyl)acetaldehyde
Description(Methylthio)acetaldehyde, also known as 2-[methylthio]ethanal or methylmercapto acetaldehyde, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups (Methylthio)acetaldehyde is a garlic, mustard, and nutty tasting compound. Based on a literature review very few articles have been published on (Methylthio)acetaldehyde.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46c40ae670>


  Mrv0541 05061306052D          

  5  4  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46c40ae670>

HMDB0031718
     RDKit          3D
(Methylthio)acetaldehyde
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.7876    0.5321   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -0.4643    0.7221 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -0.8906    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.2854    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    0.0888   -0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    0.0717   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    1.5363   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    0.5712   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -1.4754   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -1.5619    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    1.3066    0.2456 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  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46c40ae670>


  Mrv0541 05061306052D          

  5  4  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054153

> <DATABASE_NAME>
MIME

> <SMILES>
CSCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3

> <INCHI_KEY>
NCNSBFDGXBKAKB-UHFFFAOYSA-N

> <FORMULA>
C3H6OS

> <MOLECULAR_WEIGHT>
90.144

> <EXACT_MASS>
90.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.285289427584601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)acetaldehyde

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.2316126646666668

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.739835106213892

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1860105364177524

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
24.198500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylsulfanyl)acetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46c40ae670>

HMDB0031718
     RDKit          3D
(Methylthio)acetaldehyde
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.7876    0.5321   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -0.4643    0.7221 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -0.8906    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.2854    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    0.0888   -0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    0.0717   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    1.5363   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    0.5712   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -1.4754   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -1.5619    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    1.3066    0.2456 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  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
M  END
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PDB for #<Metabolite:0x00007f46c40ae670>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    1    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007f46c40ae670>

COMPND    HMDB0031718
HETATM    1  C1  UNL     1       1.788   0.532  -0.490  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.886  -0.464   0.722  1.00  0.00           S  
HETATM    3  C2  UNL     1      -0.769  -0.891   0.147  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.647   0.285   0.031  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.803   0.089  -0.362  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.681   0.072  -1.484  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.322   1.536  -0.499  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.869   0.571  -0.278  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.718  -1.475  -0.807  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.206  -1.562   0.935  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.403   1.307   0.246  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5    5   11
END
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SMILES for #<Metabolite:0x00007f46c40ae670>

CSCC=O
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INCHI for #<Metabolite:0x00007f46c40ae670>

InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3
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Synonyms
ValueSource
2-(Methylmercapto)acetaldehydeChEBI
2-(Methylsulfanyl)acetaldehydeChEBI
2-(Methylthio)acetaldehydeChEBI
2-[Methylthio]ethanalChEBI
2-MethylthioacetaldehydeChEBI
Methylmercapto acetaldehydeChEBI
MethylthioethanalChEBI
2-(Methylsulphanyl)acetaldehydeGenerator
2-MethylsulfanylacetaldehydeHMDB
FEMA 3206HMDB
MethylthioacetaldehydeHMDB
(Methylsulphanyl)acetaldehydeGenerator
Molecular FormulaC3H6OS
Average Mass90.144
Monoisotopic Mass90.013935504
IUPAC Name2-(methylsulfanyl)acetaldehyde
Traditional Name2-(methylsulfanyl)acetaldehyde
CAS Registry NumberNot Available
SMILES
CSCC=O
InChI Identifier
InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3
InChI KeyNCNSBFDGXBKAKB-UHFFFAOYSA-N