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Showing metabocard for Allyl thiohexanoate (HMDB0039467)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:56:02 UTC
Update Date2023-02-21 17:26:58 UTC
HMDB IDHMDB0039467
Secondary Accession Numbers
  • HMDB39467
Metabolite Identification
Common NameAllyl thiohexanoate
DescriptionAllyl thiohexanoate 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 Allyl thiohexanoate.
Structure
Data?1677000418
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039467 (Allyl thiohexanoate)

  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  2  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
Download

3D MOL for HMDB0039467 (Allyl thiohexanoate)

HMDB0039467
     RDKit          3D
Allyl thiohexanoate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -5.6758   -0.5917   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -0.2932   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    1.0260   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.6826   -1.2863 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -0.0172   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -0.1506    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -0.4200   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.2562    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.2190   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.3771    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785   -0.1954    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321    0.1085   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -1.5295   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400   -0.9695    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    1.6142   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.5197    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.5331   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.2190   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    1.3532    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -0.0435    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -1.3388    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870   -0.0607   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.4829    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    0.2797    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -1.2989   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    0.2499   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -0.0698    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0039467 (Allyl thiohexanoate)

  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  2  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>
HMDB0039467

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)SCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16OS/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3

> <INCHI_KEY>
TVKQYQGVHJUGJH-UHFFFAOYSA-N

> <FORMULA>
C9H16OS

> <MOLECULAR_WEIGHT>
172.288

> <EXACT_MASS>
172.092185824

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.358466648168466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(prop-2-en-1-ylsulfanyl)hexan-1-one

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.3388915496666662

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.065565543518793

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
51.350300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(prop-2-en-1-ylsulfanyl)hexan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039467 (Allyl thiohexanoate)

HMDB0039467
     RDKit          3D
Allyl thiohexanoate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -5.6758   -0.5917   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -0.2932   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    1.0260   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.6826   -1.2863 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -0.0172   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -0.1506    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -0.4200   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.2562    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.2190   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.3771    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785   -0.1954    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321    0.1085   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -1.5295   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400   -0.9695    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    1.6142   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.5197    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.5331   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.2190   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    1.3532    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -0.0435    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -1.3388    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870   -0.0607   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.4829    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    0.2797    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -1.2989   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    0.2499   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -0.0698    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0039467 (Allyl thiohexanoate)

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 HMDB0039467 (Allyl thiohexanoate)

COMPND    HMDB0039467
HETATM    1  C1  UNL     1      -5.676  -0.592  -0.813  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.529  -0.293  -0.232  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.914   1.026  -0.539  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.288   0.683  -1.286  1.00  0.00           S  
HETATM    5  C4  UNL     1      -1.223  -0.017  -0.034  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.616  -0.151   1.097  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.154  -0.420  -0.445  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.208   0.256   0.418  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.553  -0.219  -0.073  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.714   0.377   0.667  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.978  -0.195   0.072  1.00  0.00           C  
HETATM   12  H1  UNL     1      -6.132   0.109  -1.480  1.00  0.00           H  
HETATM   13  H2  UNL     1      -6.145  -1.530  -0.613  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.040  -0.970   0.441  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.548   1.614  -1.198  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.770   1.520   0.466  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.193  -1.533  -0.307  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.346  -0.219  -1.504  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.093   1.353   0.346  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.040  -0.043   1.467  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.564  -1.339   0.080  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.687  -0.061  -1.152  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.713   1.483   0.408  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.677   0.280   1.759  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.894  -1.299  -0.086  1.00  0.00           H  
HETATM   26  H15 UNL     1       5.194   0.250  -0.928  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.873  -0.070   0.749  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4   15   16
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   25   26   27
END
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SMILES for HMDB0039467 (Allyl thiohexanoate)

CCCCCC(=O)SCC=C
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INCHI for HMDB0039467 (Allyl thiohexanoate)

InChI=1S/C9H16OS/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Allyl thiohexanoic acidGenerator
1-(Prop-2-en-1-ylsulphanyl)hexan-1-oneHMDB
Chemical FormulaC9H16OS
Average Molecular Weight172.288
Monoisotopic Molecular Weight172.092185824
IUPAC Name1-(prop-2-en-1-ylsulfanyl)hexan-1-one
Traditional Name1-(prop-2-en-1-ylsulfanyl)hexan-1-one
CAS Registry Number156420-69-8
SMILES
CCCCCC(=O)SCC=C
InChI Identifier
InChI=1S/C9H16OS/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
InChI KeyTVKQYQGVHJUGJH-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
  • Allyl sulfur compound
  • 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 effect
Organoleptic effect
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 Point195.00 to 196.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1422 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.678 (est)The Good Scents Company Information System
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 IDFDB019071
KNApSAcK IDNot Available
Chemspider ID23349939
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587538
PDB IDNot Available
ChEBI ID173793
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590291
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.