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Showing metabocard for 3-(Acetylthio)-2-methylfuran (HMDB0032160)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:12 UTC
Update Date2023-02-21 17:21:42 UTC
HMDB IDHMDB0032160
Secondary Accession Numbers
  • HMDB32160
Metabolite Identification
Common Name3-(Acetylthio)-2-methylfuran
Description3-(Acetylthio)-2-methylfuran, also known as 2-methyl-3-furanthiol, acetate, 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-(Acetylthio)-2-methylfuran.
Structure
Data?1677000102
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032160 (3-(Acetylthio)-2-methylfuran)


  Mrv0541 05061306242D          

 10 10  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
   -1.8405    1.9462    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    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
   -0.4427    2.2433    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
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

HMDB0032160
     RDKit          3D
3-(Acetylthio)-2-methylfuran
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4210    0.2272    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.0787    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.2490    1.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.1857   -1.0612 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.5578   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -1.8308   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.6118    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -0.3287    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    0.3601   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    1.8395   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    0.7473   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.6906    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    0.9154    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -2.7439   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -2.4290    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    2.1671    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    2.3193    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    2.1301   -1.2113 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9  5  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
 10 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0032160 (3-(Acetylthio)-2-methylfuran)


  Mrv0541 05061306242D          

 10 10  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
   -1.8405    1.9462    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    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
   -0.4427    2.2433    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
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032160

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3

> <INCHI_KEY>
PQFIBPDAGFGLBY-UHFFFAOYSA-N

> <FORMULA>
C7H8O2S

> <MOLECULAR_WEIGHT>
156.202

> <EXACT_MASS>
156.02450019

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.508134444914635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2-methylfuran-3-yl)sulfanyl]ethan-1-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.3948681446666669

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.113370313392371

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
41.296800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2-methylfuran-3-yl)sulfanyl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

HMDB0032160
     RDKit          3D
3-(Acetylthio)-2-methylfuran
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4210    0.2272    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.0787    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.2490    1.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.1857   -1.0612 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.5578   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -1.8308   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.6118    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -0.3287    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    0.3601   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    1.8395   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    0.7473   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.6906    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    0.9154    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -2.7439   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -2.4290    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    2.1671    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    2.3193    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    2.1301   -1.2113 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9  5  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
 10 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

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      -3.436   3.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.826   4.187   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -1.651   1.651   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    1    7    9                                                  
CONECT    6    2    8   10                                                  
CONECT    7    3    5   10                                                  
CONECT    8    6                                                            
CONECT    9    4    5                                                       
CONECT   10    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

COMPND    HMDB0032160
HETATM    1  C1  UNL     1       3.421   0.227   0.047  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.993  -0.079   0.336  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.615  -0.249   1.485  1.00  0.00           O  
HETATM    4  S1  UNL     1       0.862  -0.186  -1.061  1.00  0.00           S  
HETATM    5  C3  UNL     1      -0.764  -0.558  -0.448  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.282  -1.831  -0.263  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.566  -1.612   0.226  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.766  -0.329   0.313  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.729   0.360  -0.075  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.560   1.839  -0.127  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.549   0.747  -0.912  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.028  -0.691   0.097  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.786   0.915   0.838  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.770  -2.744  -0.464  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.233  -2.429   0.472  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.638   2.167   0.395  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.452   2.319   0.350  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.494   2.130  -1.211  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    9    9
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9
CONECT    9   10
CONECT   10   16   17   18
END
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SMILES for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

CC(=O)SC1=C(C)OC=C1
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INCHI for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-3-furanthiol, acetateHMDB
Ethanethioic acid, S-(2-methyl-3-furanyl) esterHMDB
S-(2-Methyl-3-furyl) ethanethioateHMDB
S-(2-Methyl-3-furyl)-ethanethioateHMDB
1-[(2-Methylfuran-3-yl)sulphanyl]ethan-1-oneHMDB
Chemical FormulaC7H8O2S
Average Molecular Weight156.202
Monoisotopic Molecular Weight156.02450019
IUPAC Name1-[(2-methylfuran-3-yl)sulfanyl]ethan-1-one
Traditional Name1-[(2-methylfuran-3-yl)sulfanyl]ethanone
CAS Registry Number55764-25-5
SMILES
CC(=O)SC1=C(C)OC=C1
InChI Identifier
InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3
InChI KeyPQFIBPDAGFGLBY-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
  • Furan
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen 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 Point222.00 to 224.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1122 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.697 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.93 g/LALOGPS
logP1.53ALOGPS
logP1.39ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.3 m³·mol⁻¹ChemAxon
Polarizability15.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.78831661259
DarkChem[M-H]-128.95731661259
DeepCCS[M+H]+133.78530932474
DeepCCS[M-H]-129.95830932474
DeepCCS[M-2H]-167.37830932474
DeepCCS[M+Na]+142.91630932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+125.232859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.932859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-131.332859911
AllCCS[M+HCOO]-133.232859911

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, 2022.4.45 minutes32390414
Predicted by Siyang on May 30, 202215.8211 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.85 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1896.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid610.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid236.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid409.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid274.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid567.9 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 Acid819.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)328.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1276.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid459.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1417.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid491.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid466.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate577.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA586.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water51.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Acetylthio)-2-methylfuranCC(=O)SC1=C(C)OC=C11739.7Standard polar33892256
3-(Acetylthio)-2-methylfuranCC(=O)SC1=C(C)OC=C11155.3Standard non polar33892256
3-(Acetylthio)-2-methylfuranCC(=O)SC1=C(C)OC=C11152.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Acetylthio)-2-methylfuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-5900000000-813dedf8ca9615d26b4b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Acetylthio)-2-methylfuran 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-(Acetylthio)-2-methylfuran 10V, Positive-QTOFsplash10-066r-0900000000-4082855776d3efa6ce702016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Acetylthio)-2-methylfuran 20V, Positive-QTOFsplash10-0a4r-0900000000-73a0fa10fe22e343337a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Acetylthio)-2-methylfuran 40V, Positive-QTOFsplash10-02mr-9400000000-fe26acb6dc6a611dba2f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Acetylthio)-2-methylfuran 10V, Negative-QTOFsplash10-03di-0900000000-23c17bb8850fb69fc27a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Acetylthio)-2-methylfuran 20V, Negative-QTOFsplash10-0bt9-7900000000-9c3b1f81559a75a8e16e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Acetylthio)-2-methylfuran 40V, Negative-QTOFsplash10-0006-9200000000-60ad27ba0a9f331fb2aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Acetylthio)-2-methylfuran 10V, Negative-QTOFsplash10-03di-2900000000-a47f00149f2994a4bf432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Acetylthio)-2-methylfuran 20V, Negative-QTOFsplash10-03dl-9600000000-39ff6a2f3578a7b4f8862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Acetylthio)-2-methylfuran 40V, Negative-QTOFsplash10-0006-9200000000-c97e395a4a0252518cbd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Acetylthio)-2-methylfuran 10V, Positive-QTOFsplash10-0006-7900000000-fa376887bd7baec13a782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Acetylthio)-2-methylfuran 20V, Positive-QTOFsplash10-02u0-9700000000-0aa9cc03de97c2b632422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Acetylthio)-2-methylfuran 40V, Positive-QTOFsplash10-01ox-9400000000-fb677959e1ae97b776122021-09-22Wishart 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 IDFDB008894
KNApSAcK IDNot Available
Chemspider ID97804
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound108765
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1530281
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .