Showing metabocard for 2-[(Methylthio)methyl]-2-butenal (MMDBc0033505)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:51:23 UTC
Update Date2022-08-31 22:36:28 UTC
MiMeDB IDMMDBc0033505
Metabolite Identification
Common Name2-[(Methylthio)methyl]-2-butenal
Description2-[(Methylthio)methyl]-2-butenal is found in coffee and coffee products. 2-[(Methylthio)methyl]-2-butenal is a flavour component of potato crisps and other snack foods, krill seasoning, roasted coffee and yeast extract
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76c87e168>


  Mrv0541 05061305552D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055b76c87e168>

HMDB0031370
     RDKit          3D
2-[(Methylthio)methyl]-2-butenal
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.2062   -1.0961   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.4605   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.6161   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    1.1955    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    0.7080    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.1662   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.1654    0.5507 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.5562    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.4596   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.9839   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -1.5061    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893   -0.9094   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    2.0650    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.5877   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.2198   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -1.0015    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -1.1337    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -0.6167    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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3D SDF for #<Metabolite:0x000055b76c87e168>


  Mrv0541 05061305552D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033505

> <DATABASE_NAME>
MIME

> <SMILES>
CSC\C(=C\C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3+

> <INCHI_KEY>
IBSLHWQWKUNIJE-ZZXKWVIFSA-N

> <FORMULA>
C6H10OS

> <MOLECULAR_WEIGHT>
130.208

> <EXACT_MASS>
130.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.40821194486253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(methylsulfanyl)methyl]but-2-enal

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.5141239736666672

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.617409437082683

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
38.8509

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(methylsulfanyl)methyl]but-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x000055b76c87e168>

HMDB0031370
     RDKit          3D
2-[(Methylthio)methyl]-2-butenal
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.2062   -1.0961   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.4605   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.6161   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    1.1955    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    0.7080    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.1662   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.1654    0.5507 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.5562    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.4596   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.9839   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -1.5061    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893   -0.9094   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    2.0650    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.5877   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.2198   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -1.0015    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -1.1337    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -0.6167    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for #<Metabolite:0x000055b76c87e168>

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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   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  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -2.310  -1.334   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    6                                                       
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    3    4    5                                                  
CONECT    7    4                                                            
CONECT    8    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x000055b76c87e168>

COMPND    HMDB0031370
HETATM    1  C1  UNL     1      -2.206  -1.096  -0.129  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.979  -0.460  -0.612  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.436   0.616  -0.042  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.081   1.195   1.112  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.126   0.708   1.579  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.813   1.166  -0.629  1.00  0.00           C  
HETATM    7  S1  UNL     1       2.182   1.165   0.551  1.00  0.00           S  
HETATM    8  C6  UNL     1       2.641  -0.556   0.947  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.112  -0.460  -0.156  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.427  -1.984  -0.780  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.991  -1.506   0.886  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.489  -0.909  -1.498  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.666   2.065   1.591  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.043   0.588  -1.539  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.691   2.220  -0.963  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.307  -1.001   0.185  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.677  -1.134   0.983  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.161  -0.617   1.933  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4    6
CONECT    4    5    5   13
CONECT    6    7   14   15
CONECT    7    8
CONECT    8   16   17   18
END
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SMILES for #<Metabolite:0x000055b76c87e168>

CSC\C(=C\C)C=O
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INCHI for #<Metabolite:0x000055b76c87e168>

InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3+
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SynonymsNot Available
Chemical FormulaC6H10OS
Average Molecular Weight130.208
Monoisotopic Molecular Weight130.045235632
IUPAC Name(2E)-2-[(methylsulfanyl)methyl]but-2-enal
Traditional Name(2E)-2-[(methylsulfanyl)methyl]but-2-enal
CAS Registry Number40878-72-6
SMILES
CSC\C(=C\C)C=O
InChI Identifier
InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3+
InChI KeyIBSLHWQWKUNIJE-ZZXKWVIFSA-N