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Showing metabocard for Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone (HMDB0039797)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:20:05 UTC
Update Date2022-03-07 02:56:21 UTC
HMDB IDHMDB0039797
Secondary Accession Numbers
  • HMDB39797
Metabolite Identification
Common NameDihydro-4-mercapto-5-methyl-3(2H)-thiophenone
DescriptionDihydro-4-mercapto-5-methyl-3(2H)-thiophenone belongs to the class of organic compounds known as dihydrothiophenes. Dihydrothiophenes are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond. Based on a literature review very few articles have been published on Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone.
Structure
Data?1563863439
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039797 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)


  Mrv0541 05061311242D          

  8  8  0  0  0  0            999 V2000
   -1.8846    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -0.9833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    0.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    0.9544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for HMDB0039797 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)

HMDB0039797
     RDKit          3D
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.1992   -0.1606   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -0.4826    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    0.7659    1.6525 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.3733    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -0.1250    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   -0.5586   -0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309   -0.2017   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    1.4410   -1.2957 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    0.0673   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -1.1032    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    0.5951    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.4526    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    0.5227    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -1.1574   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -0.9618   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    2.4381   -0.6075 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
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0039797 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)


  Mrv0541 05061311242D          

  8  8  0  0  0  0            999 V2000
   -1.8846    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -0.9833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    0.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    0.9544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039797

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1SC=C(O)C1S

> <INCHI_IDENTIFIER>
InChI=1S/C5H8OS2/c1-3-5(7)4(6)2-8-3/h2-3,5-7H,1H3

> <INCHI_KEY>
BEYGIIYBQRJTSW-UHFFFAOYSA-N

> <FORMULA>
C5H8OS2

> <MOLECULAR_WEIGHT>
148.246

> <EXACT_MASS>
148.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.797753098651377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-4-sulfanyl-4,5-dihydrothiophen-3-ol

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.7498264459999999

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.790105665704221

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.320099209291863

> <JCHEM_PKA_STRONGEST_BASIC>
-5.706493430046021

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.6708

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-4-sulfanyl-4,5-dihydrothiophen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039797 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)

HMDB0039797
     RDKit          3D
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.1992   -0.1606   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -0.4826    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    0.7659    1.6525 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.3733    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -0.1250    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   -0.5586   -0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309   -0.2017   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    1.4410   -1.2957 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    0.0673   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -1.1032    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    0.5951    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.4526    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    0.5227    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -1.1574   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -0.9618   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    2.4381   -0.6075 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
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0039797 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)

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      -3.518   0.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.058   0.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.536  -0.929   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -4.291  -1.835   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -3.048  -0.929   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.962   1.784   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.585  -1.407   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -2.609   1.782   0.000  0.00  0.00           S+0
CONECT    1    2    5    8                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    7                                                  
CONECT    6    2                                                            
CONECT    7    5                                                            
CONECT    8    1                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0039797 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)

COMPND    HMDB0039797
HETATM    1  C1  UNL     1      -2.199  -0.161  -0.000  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.828  -0.483   0.435  1.00  0.00           C  
HETATM    3  S1  UNL     1      -0.186   0.766   1.653  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.522   0.373   1.277  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.543  -0.125   0.062  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.755  -0.559  -0.575  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.231  -0.202  -0.599  1.00  0.00           C  
HETATM    8  S2  UNL     1      -0.222   1.441  -1.296  1.00  0.00           S  
HETATM    9  H1  UNL     1      -2.193   0.067  -1.105  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.817  -1.103   0.070  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.735   0.595   0.580  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.698  -1.453   0.947  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.340   0.523   1.924  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.735  -1.157  -1.365  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.257  -0.962  -1.400  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.498   2.438  -0.608  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    7   12
CONECT    3    4
CONECT    4    5    5   13
CONECT    5    6    7
CONECT    6   14
CONECT    7    8   15
CONECT    8   16
END
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SMILES for HMDB0039797 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)

CC1SC=C(O)C1S
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INCHI for HMDB0039797 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)

InChI=1S/C5H8OS2/c1-3-5(7)4(6)2-8-3/h2-3,5-7H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-mercapto-4-Hydroxy-2-methyl-2,3-dihydrothiopheneHMDB
4,5-dihydro-4-mercapto-5-Methylthiophene-3-ol, 9ciHMDB
5-Methyl-4-sulphanyl-4,5-dihydrothiophen-3-olGenerator
Chemical FormulaC5H8OS2
Average Molecular Weight148.246
Monoisotopic Molecular Weight148.001656258
IUPAC Name5-methyl-4-sulfanyl-4,5-dihydrothiophen-3-ol
Traditional Name5-methyl-4-sulfanyl-4,5-dihydrothiophen-3-ol
CAS Registry Number65936-90-5
SMILES
CC1SC=C(O)C1S
InChI Identifier
InChI=1S/C5H8OS2/c1-3-5(7)4(6)2-8-3/h2-3,5-7H,1H3
InChI KeyBEYGIIYBQRJTSW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydrothiophenes. Dihydrothiophenes are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrothiophenes
Sub ClassNot Available
Direct ParentDihydrothiophenes
Alternative Parents
Substituents
  • 2,3-dihydrothiophene
  • Thioenolether
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological role
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 Solubility3.03 g/LALOGPS
logP1.01ALOGPS
logP0.75ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)8.32ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.67 m³·mol⁻¹ChemAxon
Polarizability14.8 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
DeepCCS[M+H]+127.37630932474
DeepCCS[M-H]-125.10230932474
DeepCCS[M-2H]-161.26730932474
DeepCCS[M+Na]+135.78530932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.332859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-135.132859911
AllCCS[M+HCOO]-138.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenoneCC1SC=C(O)C1S2160.6Standard polar33892256
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenoneCC1SC=C(O)C1S1096.6Standard non polar33892256
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenoneCC1SC=C(O)C1S1282.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone,1TMS,isomer #1CC1SC=C(O[Si](C)(C)C)C1S1436.3Semi standard non polar33892256
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone,1TMS,isomer #2CC1SC=C(O)C1S[Si](C)(C)C1501.6Semi standard non polar33892256
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone,2TMS,isomer #1CC1SC=C(O[Si](C)(C)C)C1S[Si](C)(C)C1624.2Semi standard non polar33892256
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone,2TMS,isomer #1CC1SC=C(O[Si](C)(C)C)C1S[Si](C)(C)C1608.1Standard non polar33892256
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone,1TBDMS,isomer #1CC1SC=C(O[Si](C)(C)C(C)(C)C)C1S1679.1Semi standard non polar33892256
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone,1TBDMS,isomer #2CC1SC=C(O)C1S[Si](C)(C)C(C)(C)C1753.8Semi standard non polar33892256
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone,2TBDMS,isomer #1CC1SC=C(O[Si](C)(C)C(C)(C)C)C1S[Si](C)(C)C(C)(C)C2076.0Semi standard non polar33892256
Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone,2TBDMS,isomer #1CC1SC=C(O[Si](C)(C)C(C)(C)C)C1S[Si](C)(C)C(C)(C)C1992.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9400000000-d774ee27cf7e83af12b22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9620000000-f097983d17b122f4d2622017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 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 - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 10V, Positive-QTOFsplash10-0002-2900000000-1f3916b5c54f2be9bccd2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 20V, Positive-QTOFsplash10-0002-6900000000-bf1d95acc0c024118cc52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 40V, Positive-QTOFsplash10-006t-9000000000-abfbd5cd93d4f686b2982016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 10V, Negative-QTOFsplash10-0f7k-3900000000-a81fdd03b0fe034bc9252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 20V, Negative-QTOFsplash10-00di-9100000000-fb0a180900972956f5e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 40V, Negative-QTOFsplash10-0ul0-9300000000-d67309a5147b808e14d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 10V, Negative-QTOFsplash10-06r2-5900000000-1c65d6bee7630daff3662021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 20V, Negative-QTOFsplash10-08gi-9700000000-bb2a6c72ca985fc557d92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 40V, Negative-QTOFsplash10-0a4i-9000000000-21cb5de991502238f21b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 10V, Positive-QTOFsplash10-00kb-0900000000-6dae2947e79784d5fcdd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 20V, Positive-QTOFsplash10-006t-5900000000-7cb17a14dad0dffa1d002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone 40V, Positive-QTOFsplash10-06xy-9000000000-2c1e3f6461b4e71f528a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB019447
KNApSAcK IDNot Available
Chemspider ID35014877
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129675633
PDB IDNot Available
ChEBI ID169740
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .