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Showing metabocard for Hexanethioic acid S-propyl ester (HMDB0039466)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:55:59 UTC
Update Date2023-02-21 17:26:58 UTC
HMDB IDHMDB0039466
Secondary Accession Numbers
  • HMDB39466
Metabolite Identification
Common NameHexanethioic acid S-propyl ester
DescriptionHexanethioic acid S-propyl ester, also known as 1-(propylsulphanyl)hexan-1-one, belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Based on a literature review a small amount of articles have been published on Hexanethioic acid S-propyl ester.
Structure
Data?1677000418
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039466 (Hexanethioic acid S-propyl ester)

  Mrv0541 05061311102D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0039466 (Hexanethioic acid S-propyl ester)

HMDB0039466
     RDKit          3D
Hexanethioic acid S-propyl ester
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.1318    0.1037    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -0.4600    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.5764   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.0818   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.1937   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    0.7492   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.4863   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -0.8958   -0.2803 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -1.1813   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -0.2600    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -0.5045    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -0.5117   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    1.1242   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    0.1991    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -1.3285   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.7747    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.4760    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    0.8849   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -0.7781   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -0.2279    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    2.0454   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.5512   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.9717   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -2.2219   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.4203    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    0.7825    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.3109   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -0.8573    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    0.4502   -0.0226 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0039466 (Hexanethioic acid S-propyl ester)

  Mrv0541 05061311102D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039466

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)SCCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
XWEXGRZJPGGXCY-UHFFFAOYSA-N

> <FORMULA>
C9H18OS

> <MOLECULAR_WEIGHT>
174.304

> <EXACT_MASS>
174.107835888

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.157980677993862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(propylsulfanyl)hexan-1-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.486972075999999

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.05351124832922

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
51.4602

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(propylsulfanyl)hexan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0039466 (Hexanethioic acid S-propyl ester)

HMDB0039466
     RDKit          3D
Hexanethioic acid S-propyl ester
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.1318    0.1037    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -0.4600    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.5764   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.0818   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.1937   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    0.7492   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.4863   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -0.8958   -0.2803 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -1.1813   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -0.2600    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -0.5045    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -0.5117   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    1.1242   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    0.1991    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -1.3285   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.7747    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.4760    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    0.8849   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -0.7781   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -0.2279    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    2.0454   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.5512   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.9717   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -2.2219   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.4203    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    0.7825    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.3109   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -0.8573    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    0.4502   -0.0226 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0039466 (Hexanethioic acid S-propyl ester)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    4   11                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0039466 (Hexanethioic acid S-propyl ester)

COMPND    HMDB0039466
HETATM    1  C1  UNL     1      -5.132   0.104   0.452  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.734  -0.460   0.429  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.787   0.576  -0.132  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.368   0.082  -0.185  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.520   1.194  -0.758  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.896   0.749  -0.833  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.779   1.486  -1.263  1.00  0.00           O  
HETATM    8  S1  UNL     1       1.311  -0.896  -0.280  1.00  0.00           S  
HETATM    9  C7  UNL     1       3.076  -1.181  -0.479  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.813  -0.260   0.468  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.296  -0.504   0.297  1.00  0.00           C  
HETATM   12  H1  UNL     1      -5.803  -0.512  -0.204  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.150   1.124  -0.019  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.566   0.199   1.445  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.696  -1.329  -0.268  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.481  -0.775   1.439  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.832   1.476   0.511  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.090   0.885  -1.150  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.277  -0.778  -0.883  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.977  -0.228   0.790  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.553   2.045  -0.017  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.902   1.551  -1.731  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.433  -0.972  -1.511  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.286  -2.222  -0.165  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.497  -0.420   1.508  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.527   0.782   0.191  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.493  -1.311  -0.441  1.00  0.00           H  
HETATM   28  H17 UNL     1       5.708  -0.857   1.260  1.00  0.00           H  
HETATM   29  H18 UNL     1       5.754   0.450  -0.023  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0039466 (Hexanethioic acid S-propyl ester)

CCCCCC(=O)SCCC
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INCHI for HMDB0039466 (Hexanethioic acid S-propyl ester)

InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Hexanethioate S-propyl esterGenerator
1-(Propylsulphanyl)hexan-1-oneHMDB
Chemical FormulaC9H18OS
Average Molecular Weight174.304
Monoisotopic Molecular Weight174.107835888
IUPAC Name1-(propylsulfanyl)hexan-1-one
Traditional Name1-(propylsulfanyl)hexan-1-one
CAS Registry Number2432-78-2
SMILES
CCCCCC(=O)SCCC
InChI Identifier
InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChI KeyXWEXGRZJPGGXCY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentFatty acyl thioesters
Alternative Parents
Substituents
  • Fatty acyl thioester
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility115.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019070
KNApSAcK IDNot Available
Chemspider ID469089
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound538678
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1877521
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.