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Showing metabocard for 2,5-Dimethyl-3-mercaptotetrahydrofuran (HMDB0032237)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:39 UTC
Update Date2022-03-07 02:53:17 UTC
HMDB IDHMDB0032237
Secondary Accession Numbers
  • HMDB32237
Metabolite Identification
Common Name2,5-Dimethyl-3-mercaptotetrahydrofuran
Description2,5-Dimethyl-3-mercaptotetrahydrofuran belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Based on a literature review very few articles have been published on 2,5-Dimethyl-3-mercaptotetrahydrofuran.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032237 (2,5-Dimethyl-3-mercaptotetrahydrofuran)

  Mrv0541 05061306252D          

  8  8  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0032237 (2,5-Dimethyl-3-mercaptotetrahydrofuran)

HMDB0032237
     RDKit          3D
2,5-Dimethyl-3-mercaptotetrahydrofuran
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.3712   -0.5219    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -0.8588   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857    0.3819   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953    0.9934    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    2.0833   -0.3082 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.2591    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -0.7490    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -1.2253    0.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -0.0001   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    0.1149    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -1.4956    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -1.6458   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    1.0302   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    0.1461   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    1.4779    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    3.2809    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -0.0143    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -1.8458    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -0.2064   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.6866    1.2561 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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3D SDF for HMDB0032237 (2,5-Dimethyl-3-mercaptotetrahydrofuran)

  Mrv0541 05061306252D          

  8  8  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032237

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(S)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS/c1-4-3-6(8)5(2)7-4/h4-6,8H,3H2,1-2H3

> <INCHI_KEY>
WBELUTNLJPCIHS-UHFFFAOYSA-N

> <FORMULA>
C6H12OS

> <MOLECULAR_WEIGHT>
132.224

> <EXACT_MASS>
132.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.992578411703946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethyloxolane-3-thiol

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.2854370396666663

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.785322524645316

> <JCHEM_PKA_STRONGEST_BASIC>
-4.170379067920124

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
36.8638

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyloxolane-3-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032237 (2,5-Dimethyl-3-mercaptotetrahydrofuran)

HMDB0032237
     RDKit          3D
2,5-Dimethyl-3-mercaptotetrahydrofuran
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.3712   -0.5219    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -0.8588   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857    0.3819   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953    0.9934    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    2.0833   -0.3082 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.2591    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -0.7490    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -1.2253    0.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -0.0001   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    0.1149    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -1.4956    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -1.6458   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    1.0302   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    0.1461   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    1.4779    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    3.2809    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -0.0143    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -1.8458    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -0.2064   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.6866    1.2561 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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PDB for HMDB0032237 (2,5-Dimethyl-3-mercaptotetrahydrofuran)

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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.735  -1.536   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    6                                                       
CONECT    4    1    3    7                                                  
CONECT    5    2    6    7                                                  
CONECT    6    3    5    8                                                  
CONECT    7    4    5                                                       
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0032237 (2,5-Dimethyl-3-mercaptotetrahydrofuran)

COMPND    HMDB0032237
HETATM    1  C1  UNL     1      -2.371  -0.522   0.065  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.983  -0.859  -0.502  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.386   0.382  -1.116  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.295   0.993   0.094  1.00  0.00           C  
HETATM    5  S1  UNL     1       1.636   2.083  -0.308  1.00  0.00           S  
HETATM    6  C5  UNL     1       0.713  -0.259   0.830  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.075  -0.749   0.406  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.219  -1.225   0.568  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.958  -0.000  -0.697  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.161   0.115   0.958  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.818  -1.496   0.353  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.070  -1.646  -1.281  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.179   1.030  -1.480  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.345   0.146  -1.921  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.512   1.478   0.689  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.480   3.281   0.453  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.759  -0.014   1.897  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.028  -1.846   0.166  1.00  0.00           H  
HETATM   19  H11 UNL     1       2.511  -0.206  -0.428  1.00  0.00           H  
HETATM   20  H12 UNL     1       2.815  -0.687   1.256  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    8   12
CONECT    3    4   13   14
CONECT    4    5    6   15
CONECT    5   16
CONECT    6    7    8   17
CONECT    7   18   19   20
END
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SMILES for HMDB0032237 (2,5-Dimethyl-3-mercaptotetrahydrofuran)

CC1CC(S)C(C)O1
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INCHI for HMDB0032237 (2,5-Dimethyl-3-mercaptotetrahydrofuran)

InChI=1S/C6H12OS/c1-4-3-6(8)5(2)7-4/h4-6,8H,3H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H12OS
Average Molecular Weight132.224
Monoisotopic Molecular Weight132.060885696
IUPAC Name2,5-dimethyloxolane-3-thiol
Traditional Name2,5-dimethyloxolane-3-thiol
CAS Registry Number26486-21-5
SMILES
CC1CC(S)C(C)O1
InChI Identifier
InChI=1S/C6H12OS/c1-4-3-6(8)5(2)7-4/h4-6,8H,3H2,1-2H3
InChI KeyWBELUTNLJPCIHS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
  • 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 IDFDB009319
KNApSAcK IDNot Available
Chemspider ID15022548
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20442793
PDB IDNot Available
ChEBI ID173352
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.. .