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Showing metabocard for 4-Hydroxy-5-methyl-3(2H)-thiophenone (HMDB0033548)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:17:09 UTC
Update Date2023-02-21 17:23:23 UTC
HMDB IDHMDB0033548
Secondary Accession Numbers
  • HMDB33548
Metabolite Identification
Common Name4-Hydroxy-5-methyl-3(2H)-thiophenone
Description4-Hydroxy-5-methyl-3(2H)-thiophenone belongs to the class of organic compounds known as vinylogous thioesters. These are organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety. Based on a literature review very few articles have been published on 4-Hydroxy-5-methyl-3(2H)-thiophenone.
Structure
Data?1677000203
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033548 (4-Hydroxy-5-methyl-3(2H)-thiophenone)


  Mrv0541 05061307112D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
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3D MOL for HMDB0033548 (4-Hydroxy-5-methyl-3(2H)-thiophenone)

HMDB0033548
     RDKit          3D
4-Hydroxy-5-methyl-3(2H)-thiophenone
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0943   -0.4937   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.3616    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    0.7271    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    1.9902   -0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    0.5683    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    1.5008    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -0.8086    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.7429    0.4523 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -1.2418   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    0.4510   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -0.9390    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    2.3718   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -1.0790    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -0.9426   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  7 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0033548 (4-Hydroxy-5-methyl-3(2H)-thiophenone)


  Mrv0541 05061307112D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033548

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)C(=O)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O2S/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3

> <INCHI_KEY>
GIVVLEIYPVKDNV-UHFFFAOYSA-N

> <FORMULA>
C5H6O2S

> <MOLECULAR_WEIGHT>
130.165

> <EXACT_MASS>
130.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.362526041211062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5-methyl-2,3-dihydrothiophen-3-one

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.11636073233333322

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.471360276277206

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.966440802150346

> <JCHEM_PKA_STRONGEST_BASIC>
-4.126254534160638

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.9732

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-methyl-2H-thiophen-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033548 (4-Hydroxy-5-methyl-3(2H)-thiophenone)

HMDB0033548
     RDKit          3D
4-Hydroxy-5-methyl-3(2H)-thiophenone
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0943   -0.4937   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.3616    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    0.7271    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    1.9902   -0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    0.5683    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    1.5008    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -0.8086    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.7429    0.4523 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -1.2418   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    0.4510   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -0.9390    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    2.3718   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -1.0790    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -0.9426   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  7 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0033548 (4-Hydroxy-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      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4    8                                                       
CONECT    3    1    5    8                                                  
CONECT    4    2    5    6                                                  
CONECT    5    3    4    7                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0033548 (4-Hydroxy-5-methyl-3(2H)-thiophenone)

COMPND    HMDB0033548
HETATM    1  C1  UNL     1       2.094  -0.494  -0.013  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.646  -0.362   0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.065   0.727   0.079  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.517   1.990  -0.162  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.469   0.568   0.270  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.296   1.501   0.575  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.988  -0.809   0.094  1.00  0.00           C  
HETATM    8  S1  UNL     1      -0.440  -1.743   0.452  1.00  0.00           S  
HETATM    9  H1  UNL     1       2.361  -1.242  -0.815  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.618   0.451  -0.232  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.512  -0.939   0.925  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.525   2.372  -1.116  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.788  -1.079   0.780  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.227  -0.943  -0.980  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    8
CONECT    3    4    5
CONECT    4   12
CONECT    5    6    6    7
CONECT    7    8   13   14
END
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SMILES for HMDB0033548 (4-Hydroxy-5-methyl-3(2H)-thiophenone)

CC1=C(O)C(=O)CS1
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INCHI for HMDB0033548 (4-Hydroxy-5-methyl-3(2H)-thiophenone)

InChI=1S/C5H6O2S/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H6O2S
Average Molecular Weight130.165
Monoisotopic Molecular Weight130.008850126
IUPAC Name4-hydroxy-5-methyl-2,3-dihydrothiophen-3-one
Traditional Name4-hydroxy-5-methyl-2H-thiophen-3-one
CAS Registry Number26494-09-7
SMILES
CC1=C(O)C(=O)CS1
InChI Identifier
InChI=1S/C5H6O2S/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
InChI KeyGIVVLEIYPVKDNV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinylogous thioesters. These are organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassVinylogous thioesters
Sub ClassNot Available
Direct ParentVinylogous thioesters
Alternative Parents
Substituents
  • Vinylogous thioester
  • 2,3-dihydrothiophene
  • Cyclic ketone
  • Thioenolether
  • Ketone
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility23320 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility31.9 g/LALOGPS
logP-0.02ALOGPS
logP0.12ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)4.97ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.97 m³·mol⁻¹ChemAxon
Polarizability12.36 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]+128.70530932474
DeepCCS[M-H]-126.61430932474
DeepCCS[M-2H]-162.45830932474
DeepCCS[M+Na]+137.19430932474
AllCCS[M+H]+124.632859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+129.032859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-131.432859911

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, 2022.2.94 minutes32390414
Predicted by Siyang on May 30, 202212.4545 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.51 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1567.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid452.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid159.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid311.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid127.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid493.3 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 Acid517.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)278.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid949.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid309.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1130.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid349.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid370.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate622.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA437.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water163.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-5-methyl-3(2H)-thiophenoneCC1=C(O)C(=O)CS12062.7Standard polar33892256
4-Hydroxy-5-methyl-3(2H)-thiophenoneCC1=C(O)C(=O)CS11126.8Standard non polar33892256
4-Hydroxy-5-methyl-3(2H)-thiophenoneCC1=C(O)C(=O)CS11171.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-5-methyl-3(2H)-thiophenone,1TMS,isomer #1CC1=C(O[Si](C)(C)C)C(=O)CS11350.1Semi standard non polar33892256
4-Hydroxy-5-methyl-3(2H)-thiophenone,1TMS,isomer #2CC1=C(O)C(O[Si](C)(C)C)=CS11318.0Semi standard non polar33892256
4-Hydroxy-5-methyl-3(2H)-thiophenone,2TMS,isomer #1CC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CS11365.5Semi standard non polar33892256
4-Hydroxy-5-methyl-3(2H)-thiophenone,2TMS,isomer #1CC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CS11479.6Standard non polar33892256
4-Hydroxy-5-methyl-3(2H)-thiophenone,1TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)CS11602.6Semi standard non polar33892256
4-Hydroxy-5-methyl-3(2H)-thiophenone,1TBDMS,isomer #2CC1=C(O)C(O[Si](C)(C)C(C)(C)C)=CS11627.1Semi standard non polar33892256
4-Hydroxy-5-methyl-3(2H)-thiophenone,2TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CS11862.0Semi standard non polar33892256
4-Hydroxy-5-methyl-3(2H)-thiophenone,2TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CS11895.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-75159023aa0027152d542017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9500000000-203e2e6715cc081fe4322017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-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 - 4-Hydroxy-5-methyl-3(2H)-thiophenone 10V, Positive-QTOFsplash10-001i-0900000000-f8416206be03640f69042016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone 20V, Positive-QTOFsplash10-001i-5900000000-55c167c104b184c3fa132016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone 40V, Positive-QTOFsplash10-0c00-9200000000-d1aa3818c3e108fe5e852016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone 10V, Negative-QTOFsplash10-004i-7900000000-6dc0c95cbfc888ab6c6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone 20V, Negative-QTOFsplash10-00ai-9200000000-760213afdddc179218f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone 40V, Negative-QTOFsplash10-0kfx-9000000000-97fdb54ebfae4deb81da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone 10V, Positive-QTOFsplash10-001i-0900000000-3abb6b90eca436cd40fa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone 20V, Positive-QTOFsplash10-0pbi-9300000000-d0ba6005462bd6c472a62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone 40V, Positive-QTOFsplash10-0a4v-9000000000-1c96e5ff26fb4949efaf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone 10V, Negative-QTOFsplash10-0kmi-9200000000-79c7a2dbd54f2cfb372f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone 20V, Negative-QTOFsplash10-001i-9000000000-9cbb1971fa57dadc3c462021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-methyl-3(2H)-thiophenone 40V, Negative-QTOFsplash10-053r-9000000000-8fa4783c6c7c8d1d88672021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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+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 IDFDB011612
KNApSAcK IDNot Available
Chemspider ID15354200
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22752005
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1836611
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.. .