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Showing metabocard for 2-Methyl-3-(methylthio)furan (HMDB0036610)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:46:11 UTC
Update Date2023-02-21 17:25:26 UTC
HMDB IDHMDB0036610
Secondary Accession Numbers
  • HMDB36610
Metabolite Identification
Common Name2-Methyl-3-(methylthio)furan
Description2-Methyl-3-(methylthio)furan 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. 2-Methyl-3-(methylthio)furan is a beefy, cheese, and coffee tasting compound. 2-Methyl-3-(methylthio)furan has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-methyl-3-(methylthio)furan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-3-(methylthio)furan.
Structure
Data?1677000326
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036610 (2-Methyl-3-(methylthio)furan)


  Mrv0541 05061309142D          

  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
   -1.4974    0.3323    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
   -0.0997    0.6294    0.0000 C   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  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036610 (2-Methyl-3-(methylthio)furan)

HMDB0036610
     RDKit          3D
2-Methyl-3-(methylthio)furan
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.5003   -0.9255   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.1918   -1.4368 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    0.5795   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    1.8771    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    2.0319    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.8804    0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -0.0119    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -1.4232   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -1.9000    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.2574    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -0.9891   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    2.6210   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    2.9592    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -1.7768   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -2.0320    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -1.4413   -0.0248 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  3  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  8 14  1  0
  8 15  1  0
  8 16  1  0
M  END
Download

3D SDF for HMDB0036610 (2-Methyl-3-(methylthio)furan)


  Mrv0541 05061309142D          

  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
   -1.4974    0.3323    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
   -0.0997    0.6294    0.0000 C   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  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036610

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=C(C)OC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3

> <INCHI_KEY>
OQVAOEIMSKZGAL-UHFFFAOYSA-N

> <FORMULA>
C6H8OS

> <MOLECULAR_WEIGHT>
128.192

> <EXACT_MASS>
128.029585568

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.657221346309422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-(methylsulfanyl)furan

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9412697976666666

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.553367391637502

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
36.480000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(methylsulfanyl)furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036610 (2-Methyl-3-(methylthio)furan)

HMDB0036610
     RDKit          3D
2-Methyl-3-(methylthio)furan
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.5003   -0.9255   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.1918   -1.4368 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    0.5795   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    1.8771    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    2.0319    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.8804    0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -0.0119    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -1.4232   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -1.9000    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.2574    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -0.9891   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    2.6210   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    2.9592    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -1.7768   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -2.0320    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -1.4413   -0.0248 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  3  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  8 14  1  0
  8 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0036610 (2-Methyl-3-(methylthio)furan)

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      -2.795   0.620   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      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -1.651   1.651   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    1    6    7                                                  
CONECT    6    3    5    8                                                  
CONECT    7    4    5                                                       
CONECT    8    2    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0036610 (2-Methyl-3-(methylthio)furan)

COMPND    HMDB0036610
HETATM    1  C1  UNL     1       2.500  -0.925  -0.376  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.206  -0.192  -1.437  1.00  0.00           S  
HETATM    3  C2  UNL     1      -0.046   0.579  -0.387  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.070   1.877   0.071  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.204   2.032   0.835  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.826   0.880   0.832  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.182  -0.012   0.123  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.609  -1.423  -0.091  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.150  -1.900   0.019  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.627  -0.257   0.517  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.471  -0.989  -0.906  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.683   2.621  -0.148  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.515   2.959   1.347  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.264  -1.777  -1.100  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.207  -2.032   0.727  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.715  -1.441  -0.025  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4    7    7
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7
CONECT    7    8
CONECT    8   14   15   16
END
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SMILES for HMDB0036610 (2-Methyl-3-(methylthio)furan)

CSC1=C(C)OC=C1
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INCHI for HMDB0036610 (2-Methyl-3-(methylthio)furan)

InChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DimethylthiofuranHMDB
FEMA 3949HMDB
Furan, 2-methyl-3-(methylthio)HMDB
2-Methyl-3-(methylsulphanyl)furanGenerator
Chemical FormulaC6H8OS
Average Molecular Weight128.192
Monoisotopic Molecular Weight128.029585568
IUPAC Name2-methyl-3-(methylsulfanyl)furan
Traditional Name2-methyl-3-(methylsulfanyl)furan
CAS Registry Number63012-97-5
SMILES
CSC1=C(C)OC=C1
InChI Identifier
InChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3
InChI KeyOQVAOEIMSKZGAL-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
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point164.22 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility670.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.324 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.66 g/LALOGPS
logP2.24ALOGPS
logP1.94ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.48 m³·mol⁻¹ChemAxon
Polarizability13.66 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]+124.21331661259
DarkChem[M-H]-121.22131661259
DeepCCS[M+H]+127.27230932474
DeepCCS[M-H]-124.04330932474
DeepCCS[M-2H]-160.90430932474
DeepCCS[M+Na]+135.92830932474
AllCCS[M+H]+122.832859911
AllCCS[M+H-H2O]+118.032859911
AllCCS[M+NH4]+127.332859911
AllCCS[M+Na]+128.632859911
AllCCS[M-H]-124.632859911
AllCCS[M+Na-2H]-127.132859911
AllCCS[M+HCOO]-129.932859911

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, 2022.4.4 minutes32390414
Predicted by Siyang on May 30, 202215.3292 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.75 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1669.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid595.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid232.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid406.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid296.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid569.4 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 Acid752.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)555.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1239.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid416.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1393.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid453.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid471.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate613.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA558.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water73.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-(methylthio)furanCSC1=C(C)OC=C11349.3Standard polar33892256
2-Methyl-3-(methylthio)furanCSC1=C(C)OC=C1957.4Standard non polar33892256
2-Methyl-3-(methylthio)furanCSC1=C(C)OC=C1979.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-(methylthio)furan GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-7900000000-69ea50be550708af86092016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-(methylthio)furan GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-(methylthio)furan 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 - 2-Methyl-3-(methylthio)furan 10V, Positive-QTOFsplash10-004i-0900000000-fd26ba038ec324e725822016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 20V, Positive-QTOFsplash10-004i-1900000000-b28f611af1b59adf44912016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 40V, Positive-QTOFsplash10-03k9-9500000000-0ccde865697fcf8ffca92016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 10V, Negative-QTOFsplash10-004i-2900000000-50d04f133ecca363637b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 20V, Negative-QTOFsplash10-0059-8900000000-8316c39ccf4e206513102016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 40V, Negative-QTOFsplash10-0005-9000000000-62576de647c70dbe47a52016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 10V, Positive-QTOFsplash10-004i-2900000000-86205cd5b25efdc43e9a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 20V, Positive-QTOFsplash10-003r-9200000000-011f5a7552e2d0c41bbc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 40V, Positive-QTOFsplash10-0f72-9000000000-71e015db7356a16818cc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 10V, Negative-QTOFsplash10-0006-9200000000-d127672dde22ff6e7e942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 20V, Negative-QTOFsplash10-004l-8900000000-eb914019400be49867d42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 40V, Negative-QTOFsplash10-0006-9000000000-dfc81de829186fbb387c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart 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 IDFDB015526
KNApSAcK IDNot Available
Chemspider ID459075
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526618
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1374021
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .