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Showing metabocard for Furfuryl propyl disulfide (HMDB0032289)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:59 UTC
Update Date2023-02-21 17:21:51 UTC
HMDB IDHMDB0032289
Secondary Accession Numbers
  • HMDB32289
Metabolite Identification
Common NameFurfuryl propyl disulfide
DescriptionFurfuryl propyl disulfide 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. Based on a literature review very few articles have been published on Furfuryl propyl disulfide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032289 (Furfuryl propyl disulfide)

  Mrv0541 05061306262D          

 11 11  0  0  0  0            999 V2000
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    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
  6  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for HMDB0032289 (Furfuryl propyl disulfide)

HMDB0032289
     RDKit          3D
Furfuryl propyl disulfide
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6144   -0.4195   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -0.9046    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -0.7033   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.0585   -1.3314 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    2.0673    0.3319 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    2.2026    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    0.8793    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    0.2655    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -0.9309    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -1.0016   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823    0.0726   -0.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    0.0622    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    0.3875   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -1.2221   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -1.9505    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -0.2102    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -1.0708   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -1.3305   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    2.8767    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    2.7309   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    0.6571    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347   -1.6750    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -1.8412   -1.1647 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  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
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
Download

3D SDF for HMDB0032289 (Furfuryl propyl disulfide)

  Mrv0541 05061306262D          

 11 11  0  0  0  0            999 V2000
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    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
  6  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032289

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSSCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12OS2/c1-2-6-10-11-7-8-4-3-5-9-8/h3-5H,2,6-7H2,1H3

> <INCHI_KEY>
YCXWJNAAXGVFED-UHFFFAOYSA-N

> <FORMULA>
C8H12OS2

> <MOLECULAR_WEIGHT>
188.31

> <EXACT_MASS>
188.032956386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.916967250779948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(propyldisulfanyl)methyl]furan

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.7339558416666665

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.297559021528001

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
53.478100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(propyldisulfanyl)methyl]furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032289 (Furfuryl propyl disulfide)

HMDB0032289
     RDKit          3D
Furfuryl propyl disulfide
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6144   -0.4195   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -0.9046    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -0.7033   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.0585   -1.3314 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    2.0673    0.3319 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    2.2026    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    0.8793    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    0.2655    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -0.9309    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -1.0016   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823    0.0726   -0.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    0.0622    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    0.3875   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -1.2221   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -1.9505    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -0.2102    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -1.0708   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -1.3305   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    2.8767    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    2.7309   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    0.6571    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347   -1.6750    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -1.8412   -1.1647 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  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
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0032289 (Furfuryl propyl disulfide)

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       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.530   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.359   1.136   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      11.197   3.437   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0      12.531   2.667   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    2   10                                                       
CONECT    7    8   11                                                       
CONECT    8    4    7    9                                                  
CONECT    9    5    8                                                       
CONECT   10    6   11                                                       
CONECT   11    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032289 (Furfuryl propyl disulfide)

COMPND    HMDB0032289
HETATM    1  C1  UNL     1       3.614  -0.419  -0.260  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.249  -0.905   0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.287  -0.703  -0.960  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.297   1.058  -1.331  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.435   2.067   0.332  1.00  0.00           S  
HETATM    6  C4  UNL     1      -1.330   2.203   0.071  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.034   0.879   0.081  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.562   0.266   1.200  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.128  -0.931   0.814  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.916  -1.002  -0.561  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.282   0.073  -0.912  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.175   0.062   0.581  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.456   0.388  -1.011  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.193  -1.222  -0.734  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.289  -1.951   0.543  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.962  -0.210   1.045  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.282  -1.071  -0.722  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.684  -1.330  -1.773  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.743   2.877   0.856  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.506   2.731  -0.899  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.535   0.657   2.204  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.635  -1.675   1.425  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.253  -1.841  -1.165  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6
CONECT    6    7   19   20
CONECT    7    8    8   11
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   23
END
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SMILES for HMDB0032289 (Furfuryl propyl disulfide)

CCCSSCC1=CC=CO1
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INCHI for HMDB0032289 (Furfuryl propyl disulfide)

InChI=1S/C8H12OS2/c1-2-6-10-11-7-8-4-3-5-9-8/h3-5H,2,6-7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Furfuryl propyl disulphideGenerator
2-[(Propyldisulphanyl)methyl]furanHMDB
Chemical FormulaC8H12OS2
Average Molecular Weight188.31
Monoisotopic Molecular Weight188.032956386
IUPAC Name2-[(propyldisulfanyl)methyl]furan
Traditional Name2-[(propyldisulfanyl)methyl]furan
CAS Registry Number252736-36-0
SMILES
CCCSSCC1=CC=CO1
InChI Identifier
InChI=1S/C8H12OS2/c1-2-6-10-11-7-8-4-3-5-9-8/h3-5H,2,6-7H2,1H3
InChI KeyYCXWJNAAXGVFED-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
  • Dialkyldisulfide
  • Organic disulfide
  • Oxacycle
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
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 IDFDB009457
KNApSAcK IDNot Available
Chemspider ID19571925
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15743318
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .