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Showing metabocard for (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone (HMDB0032401)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:37 UTC
Update Date2023-02-21 17:22:04 UTC
HMDB IDHMDB0032401
Secondary Accession Numbers
  • HMDB32401
Metabolite Identification
Common Name(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone
Description(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone, also known as 3-[(2-methylfuran-3-yl)sulphanyl]butan-2-one, belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Based on a literature review very few articles have been published on (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone.
Structure
Data?1677000124
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032401 ((+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone)

  Mrv0541 05061306302D          

 12 12  0  0  0  0            999 V2000
   -2.8951    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    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
   -2.2820    0.5872    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
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032401 ((+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone)

HMDB0032401
     RDKit          3D
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7919   -0.4641   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    0.0809   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    0.5982   -2.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778    0.0476   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    0.7498    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.5712   -1.1672 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    0.5554   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    1.5871    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    1.1462    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -0.1010    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -0.4850   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.8519   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    0.1528   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -1.4920   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079   -0.4484    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -1.0405    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    1.6455    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.0760    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.0591    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    2.5861    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    1.6802    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -1.8913   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -2.5748    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502   -2.1870   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11  7  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0032401 ((+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone)

  Mrv0541 05061306302D          

 12 12  0  0  0  0            999 V2000
   -2.8951    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    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
   -2.2820    0.5872    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
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032401

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(SC1=C(C)OC=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3

> <INCHI_KEY>
AOEYNSLUBHRZPA-UHFFFAOYSA-N

> <FORMULA>
C9H12O2S

> <MOLECULAR_WEIGHT>
184.255

> <EXACT_MASS>
184.055800318

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.396652496241718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2-methylfuran-3-yl)sulfanyl]butan-2-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.006308978

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.629822964852906

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6272252552875246

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
50.757200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-methylfuran-3-yl)sulfanyl]butan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032401 ((+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone)

HMDB0032401
     RDKit          3D
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7919   -0.4641   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    0.0809   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    0.5982   -2.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778    0.0476   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    0.7498    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.5712   -1.1672 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    0.5554   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    1.5871    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    1.1462    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -0.1010    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -0.4850   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.8519   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    0.1528   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -1.4920   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079   -0.4484    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -1.0405    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    1.6455    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.0760    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.0591    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    2.5861    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    1.6802    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -1.8913   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -2.5748    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502   -2.1870   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11  7  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0032401 ((+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone)

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      -5.404   0.066   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.475  -0.886   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.260   1.096   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.580   2.603   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -1.651   1.651   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    9                                                       
CONECT    5    4   11                                                       
CONECT    6    1    8   10                                                  
CONECT    7    2    9   11                                                  
CONECT    8    3    6   12                                                  
CONECT    9    4    7   12                                                  
CONECT   10    6                                                            
CONECT   11    5    7                                                       
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032401 ((+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone)

COMPND    HMDB0032401
HETATM    1  C1  UNL     1       3.792  -0.464  -0.771  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.448   0.081  -1.099  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.345   0.598  -2.198  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.278   0.048  -0.239  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.417   0.750   1.072  1.00  0.00           C  
HETATM    6  S1  UNL     1      -0.184   0.571  -1.167  1.00  0.00           S  
HETATM    7  C5  UNL     1      -1.652   0.555  -0.180  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.151   1.587   0.574  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.328   1.146   1.192  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.511  -0.101   0.812  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.531  -0.485  -0.005  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.498  -1.852  -0.579  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.582   0.153  -1.252  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.919  -1.492  -1.179  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.008  -0.448   0.313  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.092  -1.040   0.016  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.037   1.646   1.056  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.384   1.076   1.371  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.772   0.059   1.871  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.774   2.586   0.721  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.978   1.680   1.847  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.983  -1.891  -1.587  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.032  -2.575   0.067  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.450  -2.187  -0.654  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5    6   16
CONECT    5   17   18   19
CONECT    6    7
CONECT    7    8   11   11
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11
CONECT   11   12
CONECT   12   22   23   24
END
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SMILES for HMDB0032401 ((+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone)

CC(SC1=C(C)OC=C1)C(C)=O
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INCHI for HMDB0032401 ((+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone)

InChI=1S/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-[(2-Methylfuran-3-yl)sulphanyl]butan-2-oneHMDB
Chemical FormulaC9H12O2S
Average Molecular Weight184.255
Monoisotopic Molecular Weight184.055800318
IUPAC Name3-[(2-methylfuran-3-yl)sulfanyl]butan-2-one
Traditional Name3-[(2-methylfuran-3-yl)sulfanyl]butan-2-one
CAS Registry Number61295-44-1
SMILES
CC(SC1=C(C)OC=C1)C(C)=O
InChI Identifier
InChI=1S/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3
InChI KeyAOEYNSLUBHRZPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Alkylarylthioether
  • Heteroaromatic compound
  • Furan
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
  • 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 IDFDB009835
KNApSAcK IDNot Available
Chemspider ID15528527
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12980878
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.. .