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Showing metabocard for 3-(Methylthio)propyl acetate (HMDB0031717)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:00 UTC
Update Date2023-02-21 17:21:15 UTC
HMDB IDHMDB0031717
Secondary Accession Numbers
  • HMDB31717
Metabolite Identification
Common Name3-(Methylthio)propyl acetate
Description3-(Methylthio)propyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 3-(Methylthio)propyl acetate is an ester and fatty tasting compound. 3-(Methylthio)propyl acetate has been detected, but not quantified in, several different foods, such as alcoholic beverages, asian pears (Pyrus pyrifolia), fruits, and pomes. This could make 3-(methylthio)propyl acetate a potential biomarker for the consumption of these foods. 3-(Methylthio)propyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3-(Methylthio)propyl acetate.
Structure
Data?1677000075
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031717 (3-(Methylthio)propyl acetate)

  Mrv0541 05061306052D          

  9  8  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
    6.0474    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
    3.1895    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
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for HMDB0031717 (3-(Methylthio)propyl acetate)

HMDB0031717
     RDKit          3D
3-(Methylthio)propyl acetate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.9724    0.5430   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    0.5101   -0.6782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.9112    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -0.9799    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    0.3248    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.4105    0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    0.3465   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    0.4496    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    0.2000   -1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    0.7557    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.4959   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    1.2957   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -1.8491    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -0.6854    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -1.8653    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -0.9833   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.3749    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    1.1350    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.5111   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.6668    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    1.2687   -0.6198 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  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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3D SDF for HMDB0031717 (3-(Methylthio)propyl acetate)

  Mrv0541 05061306052D          

  9  8  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
    6.0474    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
    3.1895    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
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031717

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3

> <INCHI_KEY>
LPZQTNIAYMRVMF-UHFFFAOYSA-N

> <FORMULA>
C6H12O2S

> <MOLECULAR_WEIGHT>
148.223

> <EXACT_MASS>
148.055800318

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.524737524522493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)propyl acetate

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
0.9307846746666668

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993870862311307

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.2501

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylsulfanyl)propyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031717 (3-(Methylthio)propyl acetate)

HMDB0031717
     RDKit          3D
3-(Methylthio)propyl acetate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.9724    0.5430   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    0.5101   -0.6782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.9112    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -0.9799    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    0.3248    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.4105    0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    0.3465   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    0.4496    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    0.2000   -1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    0.7557    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.4959   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    1.2957   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -1.8491    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -0.6854    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -1.8653    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -0.9833   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.3749    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    1.1350    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.5111   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.6668    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    1.2687   -0.6198 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  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0031717 (3-(Methylthio)propyl acetate)

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      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    1    7    8                                                  
CONECT    7    6                                                            
CONECT    8    4    6                                                       
CONECT    9    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0031717 (3-(Methylthio)propyl acetate)

COMPND    HMDB0031717
HETATM    1  C1  UNL     1      -3.972   0.543  -0.625  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.141   0.510  -0.678  1.00  0.00           S  
HETATM    3  C2  UNL     1      -1.625  -0.911   0.327  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.112  -0.980   0.313  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.390   0.325   0.902  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.778   0.411   0.955  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.623   0.346  -0.120  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.096   0.450   0.053  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.151   0.200  -1.256  1.00  0.00           O  
HETATM   10  H1  UNL     1      -4.231   0.756   0.450  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.291  -0.496  -0.901  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.387   1.296  -1.298  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.096  -1.849   0.008  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.966  -0.685   1.375  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.271  -1.865   0.823  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.192  -0.983  -0.753  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.006   0.375   1.945  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.096   1.135   0.329  1.00  0.00           H  
HETATM   19  H10 UNL     1       4.614  -0.511  -0.187  1.00  0.00           H  
HETATM   20  H11 UNL     1       4.359   0.667   1.120  1.00  0.00           H  
HETATM   21  H12 UNL     1       4.436   1.269  -0.620  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   19   20   21
END
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SMILES for HMDB0031717 (3-(Methylthio)propyl acetate)

CSCCCOC(C)=O
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INCHI for HMDB0031717 (3-(Methylthio)propyl acetate)

InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(Methylthio)propyl acetic acidGenerator
1-Propanol, 3-(methylthio)-, acetateHMDB
FEMA 3883HMDB
Methionol acetateHMDB
3-Methylthiopropyl acetic acidGenerator
Chemical FormulaC6H12O2S
Average Molecular Weight148.223
Monoisotopic Molecular Weight148.055800318
IUPAC Name3-(methylsulfanyl)propyl acetate
Traditional Name3-(methylsulfanyl)propyl acetate
CAS Registry Number16630-55-0
SMILES
CSCCCOC(C)=O
InChI Identifier
InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3
InChI KeyLPZQTNIAYMRVMF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point201.00 to 202.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP1.252 (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 IDFDB008380
KNApSAcK IDNot Available
Chemspider ID77128
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85519
PDB IDNot Available
ChEBI ID87281
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047461
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.. .