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Showing metabocard for S-(2-Furanylmethyl) propanethioate (HMDB0037732)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:59:20 UTC
Update Date2023-02-21 17:26:01 UTC
HMDB IDHMDB0037732
Secondary Accession Numbers
  • HMDB37732
Metabolite Identification
Common NameS-(2-Furanylmethyl) propanethioate
DescriptionS-(2-Furanylmethyl) propanethioate belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. S-(2-Furanylmethyl) propanethioate is a coffee, garlic, and onion tasting compound. Based on a literature review very few articles have been published on S-(2-Furanylmethyl) propanethioate.
Structure
Data?1677000361
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037732 (S-(2-Furanylmethyl) propanethioate)

  Mrv0541 05061309592D          

 11 11  0  0  0  0            999 V2000
    1.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037732 (S-(2-Furanylmethyl) propanethioate)

HMDB0037732
     RDKit          3D
S-(2-Furanylmethyl) propanethioate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -4.0948    0.2139   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    0.2263   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -0.8319   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -1.5863   -1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -1.0013   -0.8938 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.2508    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.1671    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -0.5748    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -0.3930    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.4719   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    0.7674   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    1.2701   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -0.2065    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203   -0.3185   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    0.0462    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    1.2334   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    1.2482   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.1961    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -1.2002    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -0.8286    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.8497   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0037732 (S-(2-Furanylmethyl) propanethioate)

  Mrv0541 05061309592D          

 11 11  0  0  0  0            999 V2000
    1.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037732

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)SCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3

> <INCHI_KEY>
JNVPDFNCAUOOIT-UHFFFAOYSA-N

> <FORMULA>
C8H10O2S

> <MOLECULAR_WEIGHT>
170.229

> <EXACT_MASS>
170.040150254

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.00777595798627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(furan-2-ylmethyl)sulfanyl]propan-1-one

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.9027480326666666

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.293286531055536

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
45.542100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(furan-2-ylmethyl)sulfanyl]propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037732 (S-(2-Furanylmethyl) propanethioate)

HMDB0037732
     RDKit          3D
S-(2-Furanylmethyl) propanethioate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -4.0948    0.2139   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    0.2263   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -0.8319   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -1.5863   -1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -1.0013   -0.8938 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.2508    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.1671    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -0.5748    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -0.3930    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.4719   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    0.7674   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    1.2701   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -0.2065    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203   -0.3185   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    0.0462    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    1.2334   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    1.2482   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.1961    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -1.2002    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -0.8286    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.8497   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0037732 (S-(2-Furanylmethyl) propanethioate)

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       3.552   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.886   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.658   0.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.628   1.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.888  -0.518   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.887   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.221   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.220   2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.220   3.644   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.382  -0.198   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       7.553   1.334   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3   10                                                       
CONECT    6    7   11                                                       
CONECT    7    4    6   10                                                  
CONECT    8    2    9   11                                                  
CONECT    9    8                                                            
CONECT   10    5    7                                                       
CONECT   11    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0037732 (S-(2-Furanylmethyl) propanethioate)

COMPND    HMDB0037732
HETATM    1  C1  UNL     1      -4.095   0.214  -0.161  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.589   0.226  -0.058  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.959  -0.832  -0.867  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.645  -1.586  -1.515  1.00  0.00           O  
HETATM    5  S1  UNL     1      -0.196  -1.001  -0.894  1.00  0.00           S  
HETATM    6  C4  UNL     1       0.533   0.251   0.156  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.027   0.167   0.182  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.785  -0.575   1.064  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.120  -0.393   0.768  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.124   0.472  -0.306  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.882   0.767  -0.609  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.424   1.270  -0.268  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.542  -0.206   0.752  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.420  -0.318  -1.062  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.309   0.046   1.022  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.163   1.233  -0.286  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.260   1.248  -0.237  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.205   0.196   1.214  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.403  -1.200   1.861  1.00  0.00           H  
HETATM   20  H9  UNL     1       4.988  -0.829   1.264  1.00  0.00           H  
HETATM   21  H10 UNL     1       5.015   0.850  -0.822  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   17   18
CONECT    7    8    8   11
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
END
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SMILES for HMDB0037732 (S-(2-Furanylmethyl) propanethioate)

CCC(=O)SCC1=CC=CO1
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INCHI for HMDB0037732 (S-(2-Furanylmethyl) propanethioate)

InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
S-(2-Furanylmethyl) propanethioic acidGenerator
FEMA 3347HMDB
Furfuryl thiopropionateHMDB
Furfurylthiol propionateHMDB
Propanethioic acid, S-(2-furanylmethyl) esterHMDB
S-(2-Furylmethyl) propanethioateHMDB
S-Furfuryl propanethioateHMDB
S-Furfuryl thiopropionateHMDB
1-{[(furan-2-yl)methyl]sulphanyl}propan-1-oneGenerator
Chemical FormulaC8H10O2S
Average Molecular Weight170.229
Monoisotopic Molecular Weight170.040150254
IUPAC Name1-[(furan-2-ylmethyl)sulfanyl]propan-1-one
Traditional Name1-[(furan-2-ylmethyl)sulfanyl]propan-1-one
CAS Registry Number59020-85-8
SMILES
CCC(=O)SCC1=CC=CO1
InChI Identifier
InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
InChI KeyJNVPDFNCAUOOIT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point95.00 to 97.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility1808 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.013 (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 IDFDB016862
KNApSAcK IDNot Available
Chemspider ID55974
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62143
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024421
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.. .