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Showing metabocard for 2-(Methylthiomethyl)-3-phenyl-2-propenal (HMDB0037166)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:31 UTC
Update Date2023-02-21 17:25:40 UTC
HMDB IDHMDB0037166
Secondary Accession Numbers
  • HMDB37166
Metabolite Identification
Common Name2-(Methylthiomethyl)-3-phenyl-2-propenal
Description2-(Methylthiomethyl)-3-phenyl-2-propenal belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. 2-(Methylthiomethyl)-3-phenyl-2-propenal is a bean, broccoli, and green tasting compound. Based on a literature review very few articles have been published on 2-(Methylthiomethyl)-3-phenyl-2-propenal.
Structure
Data?1677000340
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037166 (2-(Methylthiomethyl)-3-phenyl-2-propenal)

  Mrv0541 05061309362D          

 13 13  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037166 (2-(Methylthiomethyl)-3-phenyl-2-propenal)

HMDB0037166
     RDKit          3D
2-(Methylthiomethyl)-3-phenyl-2-propenal
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.1413    0.3801    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.4323   -0.9351 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -1.5596   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -0.7669   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -0.0811    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    0.4958    1.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -0.7988   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -0.0946   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    1.2859   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    1.8741   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    1.1545    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.2216   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -0.8104   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    1.2889    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -0.3528    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    0.7513    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -2.2214    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.1974   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -0.0211    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -1.4341   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    1.8650   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    2.9572   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948    1.6639    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478   -0.8234    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -1.9011   -0.4071 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  1  0
  5  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0037166 (2-(Methylthiomethyl)-3-phenyl-2-propenal)

  Mrv0541 05061309362D          

 13 13  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037166

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC\C(C=O)=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b11-7+

> <INCHI_KEY>
QJDHQEQDIWDMOT-YRNVUSSQSA-N

> <FORMULA>
C11H12OS

> <MOLECULAR_WEIGHT>
192.277

> <EXACT_MASS>
192.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.40094442873813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[(methylsulfanyl)methyl]-3-phenylprop-2-enal

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.730627946333333

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.948027675166799

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
58.9459

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(methylsulfanyl)methyl]-3-phenylprop-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037166 (2-(Methylthiomethyl)-3-phenyl-2-propenal)

HMDB0037166
     RDKit          3D
2-(Methylthiomethyl)-3-phenyl-2-propenal
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.1413    0.3801    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.4323   -0.9351 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -1.5596   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -0.7669   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -0.0811    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    0.4958    1.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -0.7988   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -0.0946   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    1.2859   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    1.8741   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    1.1545    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.2216   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -0.8104   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    1.2889    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -0.3528    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    0.7513    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -2.2214    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.1974   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -0.0211    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -1.4341   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    1.8650   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    2.9572   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948    1.6639    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478   -0.8234    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -1.9011   -0.4071 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  1  0
  5  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0037166 (2-(Methylthiomethyl)-3-phenyl-2-propenal)

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       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       4.001   6.930   0.000  0.00  0.00           S+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7   10   11                                                       
CONECT    8   11   12                                                       
CONECT    9   11   13                                                       
CONECT   10    5    6    7                                                  
CONECT   11    7    8    9                                                  
CONECT   12    8                                                            
CONECT   13    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0037166 (2-(Methylthiomethyl)-3-phenyl-2-propenal)

COMPND    HMDB0037166
HETATM    1  C1  UNL     1       4.141   0.380   0.525  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.489  -0.432  -0.935  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.150  -1.560  -0.589  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.936  -0.767  -0.147  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.972  -0.081   1.112  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.018   0.496   1.594  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.156  -0.799  -0.857  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.358  -0.095  -0.558  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.415   1.286  -0.455  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.605   1.874  -0.145  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.767   1.154   0.071  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.746  -0.222  -0.024  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.548  -0.810  -0.336  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.591   1.289   0.843  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.159  -0.353   1.367  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.191   0.751   0.360  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.367  -2.221   0.288  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.871  -2.197  -1.426  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.875  -0.021   1.736  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.115  -1.434  -1.762  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.516   1.865  -0.637  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.609   2.957  -0.073  1.00  0.00           H  
HETATM   23  H10 UNL     1      -4.695   1.664   0.316  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.648  -0.823   0.141  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.549  -1.901  -0.407  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4   17   18
CONECT    4    5    7    7
CONECT    5    6    6   19
CONECT    7    8   20
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   25
END
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SMILES for HMDB0037166 (2-(Methylthiomethyl)-3-phenyl-2-propenal)

CSC\C(C=O)=C\C1=CC=CC=C1
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INCHI for HMDB0037166 (2-(Methylthiomethyl)-3-phenyl-2-propenal)

InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b11-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-((methylthio)Methyl)-3-phenyl-2-propenalHMDB
2-(Methylthiomethyl)-3-phenylpropenalHMDB
alpha-BenzylidenemethionalHMDB
(2E)-2-[(Methylsulphanyl)methyl]-3-phenylprop-2-enalGenerator
Chemical FormulaC11H12OS
Average Molecular Weight192.277
Monoisotopic Molecular Weight192.060885696
IUPAC Name(2E)-2-[(methylsulfanyl)methyl]-3-phenylprop-2-enal
Traditional Name(2E)-2-[(methylsulfanyl)methyl]-3-phenylprop-2-enal
CAS Registry Number65887-08-3
SMILES
CSC\C(C=O)=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b11-7+
InChI KeyQJDHQEQDIWDMOT-YRNVUSSQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamaldehydes
Sub ClassNot Available
Direct ParentCinnamaldehydes
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Monocyclic benzene moiety
  • Benzenoid
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Aldehyde
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016162
KNApSAcK IDNot Available
Chemspider ID17332793
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16204499
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .