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Showing metabocard for 2,5-Dimethyl-3-(methylthio)furan (HMDB0040198)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:16 UTC
Update Date2023-02-21 17:27:52 UTC
HMDB IDHMDB0040198
Secondary Accession Numbers
  • HMDB40198
Metabolite Identification
Common Name2,5-Dimethyl-3-(methylthio)furan
Description2,5-Dimethyl-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. 2,5-Dimethyl-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 2,5-dimethyl-3-(methylthio)furan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Dimethyl-3-(methylthio)furan.
Structure
Data?1677000472
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040198 (2,5-Dimethyl-3-(methylthio)furan)


  Mrv0541 05061311412D          

  9  9  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
    2.2857   -0.7365    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
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040198 (2,5-Dimethyl-3-(methylthio)furan)

HMDB0040198
     RDKit          3D
2,5-Dimethyl-3-(methylthio)furan
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7807   -1.6026    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.1244    0.0506 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.2152    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -0.8427    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -0.2307    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.9845    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    1.0656    0.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    1.3985    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    2.7884   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -2.1435   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773   -1.7451    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -2.1191    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -1.8985    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.4325   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -1.9786   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -1.0215    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    2.7557   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    3.4628   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    3.1885    0.9209 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8  3  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0040198 (2,5-Dimethyl-3-(methylthio)furan)


  Mrv0541 05061311412D          

  9  9  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
    2.2857   -0.7365    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
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040198

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10OS/c1-5-4-7(9-3)6(2)8-5/h4H,1-3H3

> <INCHI_KEY>
DWAOFMNMQUXUGG-UHFFFAOYSA-N

> <FORMULA>
C7H10OS

> <MOLECULAR_WEIGHT>
142.219

> <EXACT_MASS>
142.045235632

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.005680381342565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethyl-3-(methylsulfanyl)furan

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.140831120666667

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1371559078794498

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
41.62970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyl-3-(methylsulfanyl)furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040198 (2,5-Dimethyl-3-(methylthio)furan)

HMDB0040198
     RDKit          3D
2,5-Dimethyl-3-(methylthio)furan
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7807   -1.6026    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.1244    0.0506 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.2152    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -0.8427    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -0.2307    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.9845    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    1.0656    0.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    1.3985    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    2.7884   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -2.1435   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773   -1.7451    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -2.1191    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -1.8985    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.4325   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -1.9786   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -1.0215    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    2.7557   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    3.4628   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    3.1885    0.9209 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8  3  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0040198 (2,5-Dimethyl-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      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.267  -1.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   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       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       2.735  -1.536   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    9                                                            
CONECT    4    5    7                                                       
CONECT    5    1    4    8                                                  
CONECT    6    2    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    5    6                                                       
CONECT    9    3    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0040198 (2,5-Dimethyl-3-(methylthio)furan)

COMPND    HMDB0040198
HETATM    1  C1  UNL     1       2.781  -1.603   0.164  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.290   0.124   0.051  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.512   0.215   0.112  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.372  -0.843   0.227  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.608  -0.231   0.228  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.898  -0.985   0.335  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.458   1.066   0.123  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.195   1.398   0.049  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.379   2.788  -0.079  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.335  -2.144  -0.716  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.877  -1.745   0.107  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.379  -2.119   1.059  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.144  -1.898   0.299  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.635  -0.432  -0.284  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.775  -1.979  -0.101  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.159  -1.021   1.394  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.324   2.756  -0.686  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.302   3.463  -0.613  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.668   3.189   0.921  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    8    8
CONECT    4    5    5   13
CONECT    5    6    7
CONECT    6   14   15   16
CONECT    7    8
CONECT    8    9
CONECT    9   17   18   19
END
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SMILES for HMDB0040198 (2,5-Dimethyl-3-(methylthio)furan)

CSC1=C(C)OC(C)=C1
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INCHI for HMDB0040198 (2,5-Dimethyl-3-(methylthio)furan)

InChI=1S/C7H10OS/c1-5-4-7(9-3)6(2)8-5/h4H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,5-Dimethyl-3-(methylthio)-furanHMDB
2,5-Dimethyl-3-(methylthiol)-furanHMDB
2,5-Dimethyl-3-(methylsulphanyl)furanGenerator
Chemical FormulaC7H10OS
Average Molecular Weight142.219
Monoisotopic Molecular Weight142.045235632
IUPAC Name2,5-dimethyl-3-(methylsulfanyl)furan
Traditional Name2,5-dimethyl-3-(methylsulfanyl)furan
CAS Registry Number63359-63-7
SMILES
CSC1=C(C)OC(C)=C1
InChI Identifier
InChI=1S/C7H10OS/c1-5-4-7(9-3)6(2)8-5/h4H,1-3H3
InChI KeyDWAOFMNMQUXUGG-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 effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point169.00 to 170.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility200.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.582 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.59ALOGPS
logP2.14ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.63 m³·mol⁻¹ChemAxon
Polarizability16.01 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]+130.15331661259
DarkChem[M-H]-126.30831661259
DeepCCS[M+H]+133.25430932474
DeepCCS[M-H]-129.41930932474
DeepCCS[M-2H]-166.34430932474
DeepCCS[M+Na]+141.87230932474
AllCCS[M+H]+125.732859911
AllCCS[M+H-H2O]+121.132859911
AllCCS[M+NH4]+130.032859911
AllCCS[M+Na]+131.232859911
AllCCS[M-H]-127.932859911
AllCCS[M+Na-2H]-129.932859911
AllCCS[M+HCOO]-132.232859911

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. 4.62 minutes32390414
Predicted by Siyang on May 30, 202217.381 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.44 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1858.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid672.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid263.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid465.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid637.2 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 Acid809.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)481.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1429.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid510.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1609.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid522.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid513.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate592.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA566.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water38.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dimethyl-3-(methylthio)furanCSC1=C(C)OC(C)=C11409.1Standard polar33892256
2,5-Dimethyl-3-(methylthio)furanCSC1=C(C)OC(C)=C11066.7Standard non polar33892256
2,5-Dimethyl-3-(methylthio)furanCSC1=C(C)OC(C)=C11088.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-3-(methylthio)furan GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-6900000000-fd9e7514ae4735a3731e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-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 - 2,5-Dimethyl-3-(methylthio)furan 10V, Positive-QTOFsplash10-0006-0900000000-7d9014373996d27d6ae42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-(methylthio)furan 20V, Positive-QTOFsplash10-0006-2900000000-a9ee9ef0e9d7e18fd6de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-(methylthio)furan 40V, Positive-QTOFsplash10-0019-9100000000-011ebd4d3f0e23f7125e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-(methylthio)furan 10V, Negative-QTOFsplash10-0006-4900000000-e908007d79f7213949292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-(methylthio)furan 20V, Negative-QTOFsplash10-0007-8900000000-5fa6d28e601745580cda2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-(methylthio)furan 40V, Negative-QTOFsplash10-014l-9000000000-ce5f2fe9b30616e289a12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-(methylthio)furan 10V, Positive-QTOFsplash10-0007-7900000000-1f0410bd863f978bf2ce2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-(methylthio)furan 20V, Positive-QTOFsplash10-0002-9100000000-5ce1aac1a17c6a3fc42e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-(methylthio)furan 40V, Positive-QTOFsplash10-0005-9000000000-2f43d126fcea3f6a80fe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-(methylthio)furan 10V, Negative-QTOFsplash10-0005-9500000000-130b7aa251517d1b4af32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-(methylthio)furan 20V, Negative-QTOFsplash10-00dm-9000000000-add6d74c8faf826042092021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-(methylthio)furan 40V, Negative-QTOFsplash10-0006-9100000000-e3b900d5710e52b3d61d2021-09-25Wishart 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
  • Membrane
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 IDFDB019910
KNApSAcK IDNot Available
Chemspider ID127021
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound143990
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1529761
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.. .