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Showing metabocard for Methyl 2-thiofuroate (HMDB0037762)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:01:17 UTC
Update Date2023-02-21 17:26:03 UTC
HMDB IDHMDB0037762
Secondary Accession Numbers
  • HMDB37762
Metabolite Identification
Common NameMethyl 2-thiofuroate
DescriptionMethyl 2-thiofuroate belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof. Methyl 2-thiofuroate is a cooked, creamy, and fried tasting compound. Based on a literature review a significant number of articles have been published on Methyl 2-thiofuroate.
Structure
Data?1677000363
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037762 (Methyl 2-thiofuroate)


  Mrv0541 05061310002D          

  9  9  0  0  0  0            999 V2000
   -0.1467    3.1768    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
    1.2352    0.6294    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
    0.5678    1.1143    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
    1.2822    2.3518    0.0000 O   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
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0037762 (Methyl 2-thiofuroate)

HMDB0037762
     RDKit          3D
Methyl 2-thiofuroate
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5322    0.3325   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -1.3636   -0.4242 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -1.7293   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.9543    0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -0.7417    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    0.6300    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    1.1562    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.0386    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -1.0366    0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    0.9662    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.8384   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    0.3162   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    1.2219   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    2.1928    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    0.1327    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0037762 (Methyl 2-thiofuroate)


  Mrv0541 05061310002D          

  9  9  0  0  0  0            999 V2000
   -0.1467    3.1768    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
    1.2352    0.6294    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
    0.5678    1.1143    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
    1.2822    2.3518    0.0000 O   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
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037762

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3

> <INCHI_KEY>
ISKUAGFDTRLBHG-UHFFFAOYSA-N

> <FORMULA>
C6H6O2S

> <MOLECULAR_WEIGHT>
142.176

> <EXACT_MASS>
142.008850126

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.011627797314128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan-2-yl(methylsulfanyl)methanone

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.791598931

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.313614136858308

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
36.7699

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan-2-yl(methylsulfanyl)methanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037762 (Methyl 2-thiofuroate)

HMDB0037762
     RDKit          3D
Methyl 2-thiofuroate
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5322    0.3325   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -1.3636   -0.4242 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -1.7293   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.9543    0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -0.7417    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    0.6300    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    1.1562    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.0386    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -1.0366    0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    0.9662    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.8384   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    0.3162   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    1.2219   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    2.1928    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    0.1327    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0037762 (Methyl 2-thiofuroate)

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      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6    8                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    4    5                                                       
CONECT    9    1    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0037762 (Methyl 2-thiofuroate)

COMPND    HMDB0037762
HETATM    1  C1  UNL     1       2.532   0.333  -0.651  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.061  -1.364  -0.424  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.414  -1.729  -0.032  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.050  -2.954   0.138  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.640  -0.742   0.130  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.609   0.630   0.023  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.886   1.156   0.268  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.643   0.039   0.517  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.918  -1.037   0.435  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.506   0.966   0.275  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.108   0.838  -1.547  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.656   0.316  -0.889  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.254   1.222  -0.212  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.173   2.193   0.256  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.711   0.133   0.747  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6    9
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9   15
END
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SMILES for HMDB0037762 (Methyl 2-thiofuroate)

CSC(=O)C1=CC=CO1
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INCHI for HMDB0037762 (Methyl 2-thiofuroate)

InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl 2-thiofuroic acidGenerator
2-Furancarbothioic acid, S-methyl esterHMDB
2-Furoic acid, thio-, S-methyl esterHMDB
FEMA 3311HMDB
Methyl thio-2-furoateHMDB
Methyl thiofuroateHMDB
Methylthiol furoateHMDB
S-Methyl 2-furancarbothioateHMDB
S-Methyl thio-2-furoateHMDB
S-Methyl thiofuroateHMDB
(Furan-2-yl)(methylsulphanyl)methanoneGenerator
Chemical FormulaC6H6O2S
Average Molecular Weight142.176
Monoisotopic Molecular Weight142.008850126
IUPAC Namefuran-2-yl(methylsulfanyl)methanone
Traditional Namefuran-2-yl(methylsulfanyl)methanone
CAS Registry Number13679-61-3
SMILES
CSC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3
InChI KeyISKUAGFDTRLBHG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid and derivatives
Alternative Parents
Substituents
  • Furoic acid or derivatives
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point63.00 °C. @ 2.00 mm HgThe Good Scents Company Information System
Water Solubility6210 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.458 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.28 g/LALOGPS
logP0.84ALOGPS
logP1.79ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.77 m³·mol⁻¹ChemAxon
Polarizability14.01 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]+129.41431661259
DarkChem[M-H]-124.21431661259
DeepCCS[M+H]+131.86430932474
DeepCCS[M-H]-129.66430932474
DeepCCS[M-2H]-165.94130932474
DeepCCS[M+Na]+140.71830932474
AllCCS[M+H]+127.432859911
AllCCS[M+H-H2O]+122.832859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-126.932859911
AllCCS[M+Na-2H]-128.932859911
AllCCS[M+HCOO]-131.232859911

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, 2022.4.38 minutes32390414
Predicted by Siyang on May 30, 202213.3425 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.49 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid63.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1341.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid498.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid184.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid351.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid264.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid475.4 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 Acid649.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)415.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1075.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid366.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1112.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid407.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid488.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate514.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA448.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water100.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 2-thiofuroateCSC(=O)C1=CC=CO11791.4Standard polar33892256
Methyl 2-thiofuroateCSC(=O)C1=CC=CO11162.1Standard non polar33892256
Methyl 2-thiofuroateCSC(=O)C1=CC=CO11153.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-thiofuroate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000b-9000000000-070d9ad5ca08deb8d3092017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-thiofuroate 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 - Methyl 2-thiofuroate 10V, Positive-QTOFsplash10-0006-0900000000-b3e7894320302d0268f82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 20V, Positive-QTOFsplash10-0006-1900000000-64ee88f5a9d5d10212292016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 40V, Positive-QTOFsplash10-0005-9400000000-a58646d0ada4ad9429262016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 10V, Negative-QTOFsplash10-0006-0900000000-633a2463afa0c1e55dba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 20V, Negative-QTOFsplash10-0006-6900000000-42d47dbc65f779a997182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 40V, Negative-QTOFsplash10-014m-9000000000-0d0f301e8d53efd5a3c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 10V, Negative-QTOFsplash10-00kf-9600000000-fa8fc7376506197b0b772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 20V, Negative-QTOFsplash10-00kb-9000000000-d2ceed17c514d844ed702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 40V, Negative-QTOFsplash10-00kb-9000000000-9371a0ec97bf90209aa42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 10V, Positive-QTOFsplash10-0002-9200000000-ed062d6347fb7c59386e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 20V, Positive-QTOFsplash10-0002-9000000000-36a8a591bc1da1896e432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 40V, Positive-QTOFsplash10-0002-9000000000-3f7f696132aab0fba8242021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB016903
KNApSAcK IDNot Available
Chemspider ID55567
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61662
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035791
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.. .