Showing metabocard for 3-(Methylsulfanyl)Propanal (MMDBc0033489)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:47 UTC
Update Date2024-09-29 06:42:33 UTC
Metabolite IDMMDBc0033489
Metabolite Identification
Common Name3-(Methylsulfanyl)Propanal
Description3-(Methylthio)propanal, also known as 3-methylsulfanylpropanal or 4-thiapentanal, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-(Methylthio)propanal is a beef, cooked potato, and creamy tasting compound. 3-(Methylthio)propanal has been detected, but not quantified in, several different foods, such as burdocks (Arctium lappa), epazotes (Dysphania ambrosioides), other cereal product, brassicas, and okras (Abelmoschus esculentus). This could make 3-(methylthio)propanal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-(Methylthio)propanal.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46d417d5c8>


  Mrv1652305261923562D          

  6  5  0  0  0  0            999 V2000
    3.3809    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46d417d5c8>

HMDB0031857
     RDKit          3D
3-(Methylthio)propanal
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2596   -0.3138    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.0955    1.2687 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.0259    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    0.2040   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.9947    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -1.0067    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.2085    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.0476   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -1.4171    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.2743    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    1.9535   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.8933   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.0383   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.9320   -0.0961 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46d417d5c8>


  Mrv1652305261923562D          

  6  5  0  0  0  0            999 V2000
    3.3809    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033489

> <DATABASE_NAME>
MIME

> <SMILES>
CSCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3

> <INCHI_KEY>
CLUWOWRTHNNBBU-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.311066632000678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)propanal

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.6761813296666669

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.452175384550326

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9627967263333685

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.799500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methional

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46d417d5c8>

HMDB0031857
     RDKit          3D
3-(Methylthio)propanal
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2596   -0.3138    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.0955    1.2687 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.0259    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    0.2040   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.9947    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -1.0067    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.2085    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.0476   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -1.4171    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.2743    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    1.9535   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.8933   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.0383   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.9320   -0.0961 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
M  END
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PDB for #<Metabolite:0x00007f46d417d5c8>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       6.311   2.104   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       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3                                                            
CONECT    6    1    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007f46d417d5c8>

COMPND    HMDB0031857
HETATM    1  C1  UNL     1      -2.260  -0.314   0.175  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.903   0.096   1.269  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.407   1.026   0.460  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.121   0.204  -0.604  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.727  -0.995   0.021  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.764  -1.007   0.652  1.00  0.00           O  
HETATM    7  H1  UNL     1      -3.182   0.209   0.533  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.096   0.048  -0.868  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.417  -1.417   0.201  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.167   1.274   1.225  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.082   1.953  -0.005  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.914   0.893  -1.015  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.473  -0.038  -1.450  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.201  -1.932  -0.096  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4   10   11
CONECT    4    5   12   13
CONECT    5    6    6   14
END
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SMILES for #<Metabolite:0x00007f46d417d5c8>

CSCCC=O
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INCHI for #<Metabolite:0x00007f46d417d5c8>

InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
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Synonyms
ValueSource
3-(Methylmercapto)propionaldehydeChEBI
3-(Methylthio)propionaldehydeChEBI
3-MethylsulfanylpropanalChEBI
4-ThiapentanalChEBI
beta-(Methylmercapto)propionaldehydeChEBI
beta-(Methylthio)propionaldehydeChEBI
MethionalChEBI
3-MethylsulphanylpropanalGenerator
b-(Methylmercapto)propionaldehydeGenerator
Β-(methylmercapto)propionaldehydeGenerator
b-(Methylthio)propionaldehydeGenerator
Β-(methylthio)propionaldehydeGenerator
3-(Methylsulfanyl)propanalHMDB
3-(methylthio)-1-PropanalHMDB
3-(methylthio)-PropanalHMDB
3-(methylthio)-PropionaldehydeHMDB
3-(methylthio)Propanal (methional)HMDB
3-(methylthio)Propionaldehyde (methional)HMDB
3-(methylthio)Propionaldehyde, 8ciHMDB
3-(Methylthiol)propanalHMDB
3-(methythio)-PropanalHMDB
3-methylmercapto-PropionaldehydeHMDB
3-Methylmercaptopropyl aldehydeHMDB
3-Methylsulfanyl-propanalHMDB
3-Methylsulfanyl-propionaldehydeHMDB
3-methylthio-PropionaldehydeHMDB
3-MethylthiopropanalHMDB
3-MethylthiopropionalHMDB
3-[methylthio]PropionaldehydeHMDB
beta -(methylmercapto)PropionaldehydeHMDB
beta -(methylthio)PropionaldehydeHMDB
C4H8OSHMDB
FEMA 2747HMDB
MethylmercaptoaldehydeHMDB
MethylmercaptopropionaldehydeHMDB, MeSH
Methylmercaptopropionic aldehydeHMDB
MMPHMDB
3-(Methylthio)propanalChEBI
Molecular FormulaC4H8OS
Average Mass104.171
Monoisotopic Mass104.029585568
IUPAC Name3-(methylsulfanyl)propanal
Traditional Namemethional
CAS Registry Number3268-49-3
SMILES
CSCCC=O
InChI Identifier
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
InChI KeyCLUWOWRTHNNBBU-UHFFFAOYSA-N