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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
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.28ALOGPS
logP2.01ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)18.63ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.76 m³·mol⁻¹ChemAxon
Polarizability19.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.30631661259
DarkChem[M-H]-135.71131661259
DeepCCS[M+H]+140.52630932474
DeepCCS[M-H]-137.02730932474
DeepCCS[M-2H]-174.08130932474
DeepCCS[M+Na]+149.43630932474
AllCCS[M+H]+138.032859911
AllCCS[M+H-H2O]+134.032859911
AllCCS[M+NH4]+141.832859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-140.232859911
AllCCS[M+Na-2H]-141.432859911
AllCCS[M+HCOO]-142.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.49 minutes32390414
Predicted by Siyang on May 30, 202215.5197 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.02 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid32.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1952.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid564.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid205.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid343.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid165.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid557.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid742.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)180.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1265.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid482.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1398.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid445.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid430.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate464.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA534.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water17.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanoneCC(SC1=C(C)OC=C1)C(C)=O1962.9Standard polar33892256
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanoneCC(SC1=C(C)OC=C1)C(C)=O1277.1Standard non polar33892256
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanoneCC(SC1=C(C)OC=C1)C(C)=O1317.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TMS,isomer #1CC(O[Si](C)(C)C)=C(C)SC1=C(C)OC=C11588.2Semi standard non polar33892256
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TMS,isomer #1CC(O[Si](C)(C)C)=C(C)SC1=C(C)OC=C11416.1Standard non polar33892256
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TMS,isomer #2C=C(O[Si](C)(C)C)C(C)SC1=C(C)OC=C11509.4Semi standard non polar33892256
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TMS,isomer #2C=C(O[Si](C)(C)C)C(C)SC1=C(C)OC=C11458.5Standard non polar33892256
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(C)SC1=C(C)OC=C11839.1Semi standard non polar33892256
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(C)SC1=C(C)OC=C11640.7Standard non polar33892256
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(C)SC1=C(C)OC=C11741.5Semi standard non polar33892256
(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone,1TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(C)SC1=C(C)OC=C11677.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9700000000-43a666a94665195722c32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 10V, Positive-QTOFsplash10-014r-1900000000-5e999f5b075c0fde59022016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 20V, Positive-QTOFsplash10-00kr-1900000000-0a4628aba37e6f7dfce02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 40V, Positive-QTOFsplash10-01w0-9400000000-e2cb8d163075752aa5432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 10V, Negative-QTOFsplash10-001i-0900000000-c6832b9303e2c9d007302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 20V, Negative-QTOFsplash10-08fr-9800000000-c549f9fcd1794a5d9b482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 40V, Negative-QTOFsplash10-00lr-9100000000-ab7dc8750e8fd200f5452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 10V, Negative-QTOFsplash10-03di-1900000000-d4c2dbb69c8897684a052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 20V, Negative-QTOFsplash10-03di-3900000000-9e08c04b67ad1550fcb02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 40V, Negative-QTOFsplash10-03di-4900000000-654ba1c68640aedbd2b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 10V, Positive-QTOFsplash10-014i-0900000000-0a8e220b0b0b96bff0f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 20V, Positive-QTOFsplash10-02u0-5900000000-eb594d956b5deb83bc7f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 40V, Positive-QTOFsplash10-03di-8900000000-14f3d7f101b73f01df262021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .