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Showing metabocard for 5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal (HMDB0037815)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:04:26 UTC
Update Date2023-02-21 17:26:05 UTC
HMDB IDHMDB0037815
Secondary Accession Numbers
  • HMDB37815
Metabolite Identification
Common Name5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal
Description5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal has been detected, but not quantified in, garden tomatoes (Solanum lycopersicum). This could make 5-(methylthio)-2-[(methylthio)methyl]-2-pentenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal.
Structure
Data?1677000365
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037815 (5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal)

  Mrv0541 02241218372D          

 11 10  0  0  0  0            999 V2000
   -2.8584    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4154    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.8196    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037815 (5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal)

HMDB0037815
     RDKit          3D
5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.1221    0.9472    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -0.0633    1.4414 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.8271    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    0.2612    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    0.1028   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -0.9379   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -2.2733   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -3.2532   -0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -0.7661   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    0.9648   -1.3929 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.6766    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.7088    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    0.7643   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    2.0107    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -1.3815   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -1.4366    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.9802   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.9481    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.0666   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -2.5863   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -1.1780   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -1.3108   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    2.6091    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3085    2.0449    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    0.9287    1.0355 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
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0037815 (5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal)

  Mrv0541 02241218372D          

 11 10  0  0  0  0            999 V2000
   -2.8584    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4154    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.8196    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037815

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4+

> <INCHI_KEY>
VVZWQNGEMWJSTM-XBXARRHUSA-N

> <FORMULA>
C8H14OS2

> <MOLECULAR_WEIGHT>
190.326

> <EXACT_MASS>
190.04860645

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.78736552659952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-5-(methylsulfanyl)-2-[(methylsulfanyl)methyl]pent-2-enal

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.1603926280000003

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.802979333266821

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
56.0602

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(methylsulfanyl)-2-[(methylsulfanyl)methyl]pent-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037815 (5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal)

HMDB0037815
     RDKit          3D
5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.1221    0.9472    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -0.0633    1.4414 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.8271    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    0.2612    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    0.1028   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -0.9379   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -2.2733   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -3.2532   -0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -0.7661   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    0.9648   -1.3929 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.6766    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.7088    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    0.7643   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    2.0107    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -1.3815   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -1.4366    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.9802   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.9481    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.0666   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -2.5863   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -1.1780   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -1.3108   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    2.6091    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3085    2.0449    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    0.9287    1.0355 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
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0037815 (5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal)

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  C   UNK     0      -5.336   1.545   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -4.001   0.775   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      -2.666   1.545   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.333   0.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.668   1.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.331  -0.773   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.663  -1.545   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       4.001   0.762   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       5.336   1.530   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6   10                                                       
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0037815 (5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal)

COMPND    HMDB0037815
HETATM    1  C1  UNL     1       4.122   0.947   0.196  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.267  -0.063   1.441  1.00  0.00           S  
HETATM    3  C2  UNL     1       1.754  -0.827   0.651  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.838   0.261   0.326  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.438   0.103  -0.287  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.116  -0.938  -0.690  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.642  -2.273  -0.574  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.357  -3.253  -0.991  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.491  -0.766  -1.320  1.00  0.00           C  
HETATM   10  S2  UNL     1      -2.979   0.965  -1.393  1.00  0.00           S  
HETATM   11  C8  UNL     1      -3.249   1.677   0.236  1.00  0.00           C  
HETATM   12  H1  UNL     1       5.204   0.709   0.288  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.750   0.764  -0.821  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.955   2.011   0.495  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.187  -1.381  -0.184  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.352  -1.437   1.484  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.433   0.980  -0.355  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.714   0.948   1.250  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.990   1.067  -0.474  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.285  -2.586  -0.161  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.393  -1.178  -2.340  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.249  -1.311  -0.710  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.629   2.609   0.374  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.309   2.045   0.352  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.018   0.929   1.036  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6   19
CONECT    6    7    9
CONECT    7    8    8   20
CONECT    9   10   21   22
CONECT   10   11
CONECT   11   23   24   25
END
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SMILES for HMDB0037815 (5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal)

CSCC\C=C(\CSC)C=O
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INCHI for HMDB0037815 (5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal)

InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,8-Dithianon-4-en-4-carboxaldehydeHMDB
2,8-Dithianon-4-en-4-carboxaldhydeHMDB
2,8-Dithianon-4-ene-4-carboxaldehydeHMDB
2-Methylthiomethyl-5-methylthiopent-2-enalHMDB
2-[(methylthio)Methyl]-5-(methylthio)-2-pentenalHMDB
4-Formyl-2,8-dithianon-4-eneHMDB
5-(methylthio)-2-((methylthio)Methyl)-2-pentenalHMDB
5-(methylthio)-2-((methylthio)Methyl)pent-2-enalHMDB
5-(methylthio)-2-(methylthio)Methylpent-2-en-1-alHMDB
FEMA 3483HMDB
MethialdolHMDB
(2E)-5-(Methylsulphanyl)-2-[(methylsulphanyl)methyl]pent-2-enalGenerator
Chemical FormulaC8H14OS2
Average Molecular Weight190.326
Monoisotopic Molecular Weight190.04860645
IUPAC Name(2E)-5-(methylsulfanyl)-2-[(methylsulfanyl)methyl]pent-2-enal
Traditional Name(2E)-5-(methylsulfanyl)-2-[(methylsulfanyl)methyl]pent-2-enal
CAS Registry Number59902-01-1
SMILES
CSCC\C=C(\CSC)C=O
InChI Identifier
InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4+
InChI KeyVVZWQNGEMWJSTM-XBXARRHUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnals
Alternative Parents
Substituents
  • Enal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point104.00 to 105.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.761 (est)The Good Scents Company Information System
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 IDFDB016960
KNApSAcK IDNot Available
Chemspider ID15308088
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20381861
PDB IDNot Available
ChEBI ID173906
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036461
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.. .