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Showing metabocard for 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone (HMDB0032334)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:14 UTC
Update Date2023-02-21 17:21:55 UTC
HMDB IDHMDB0032334
Secondary Accession Numbers
  • HMDB32334
Metabolite Identification
Common Name1-(3-Hydroxy-5-methyl-2-thienyl)ethanone
Description1-(3-Hydroxy-5-methyl-2-thienyl)ethanone belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone.
Structure
Data?1677000115
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032334 (1-(3-Hydroxy-5-methyl-2-thienyl)ethanone)


  Mrv0541 05061306282D          

 10 10  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
    0.0059   -1.5764    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
   -0.3297   -0.8227    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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032334 (1-(3-Hydroxy-5-methyl-2-thienyl)ethanone)

HMDB0032334
     RDKit          3D
1-(3-Hydroxy-5-methyl-2-thienyl)ethanone
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.9277    1.2204   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -0.0848    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -1.0935    0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -0.1329    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    1.1387   -0.1697 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.2785    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    0.7886   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -0.9878    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.2003    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -2.4610    0.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    1.4324    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.2943   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    2.0708    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    0.0042    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    1.6977    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.0946   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.7768    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -3.2830    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9  4  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0032334 (1-(3-Hydroxy-5-methyl-2-thienyl)ethanone)


  Mrv0541 05061306282D          

 10 10  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
    0.0059   -1.5764    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
   -0.3297   -0.8227    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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032334

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(O)C=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3

> <INCHI_KEY>
IOOPSZCABYNBDZ-UHFFFAOYSA-N

> <FORMULA>
C7H8O2S

> <MOLECULAR_WEIGHT>
156.202

> <EXACT_MASS>
156.02450019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.789719156834888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-hydroxy-5-methylthiophen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.436070195333333

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.89818678944955

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.059570767174153

> <JCHEM_PKA_STRONGEST_BASIC>
-4.379356293744164

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.3879

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hydroxy-5-methylthiophen-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032334 (1-(3-Hydroxy-5-methyl-2-thienyl)ethanone)

HMDB0032334
     RDKit          3D
1-(3-Hydroxy-5-methyl-2-thienyl)ethanone
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.9277    1.2204   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -0.0848    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -1.0935    0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -0.1329    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    1.1387   -0.1697 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.2785    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    0.7886   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -0.9878    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.2003    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -2.4610    0.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    1.4324    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.2943   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    2.0708    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    0.0042    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    1.6977    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.0946   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.7768    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -3.2830    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9  4  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0032334 (1-(3-Hydroxy-5-methyl-2-thienyl)ethanone)

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       0.011  -2.943   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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    6                                                       
CONECT    4    1    3   10                                                  
CONECT    5    2    7    8                                                  
CONECT    6    3    7    9                                                  
CONECT    7    5    6   10                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    4    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032334 (1-(3-Hydroxy-5-methyl-2-thienyl)ethanone)

COMPND    HMDB0032334
HETATM    1  C1  UNL     1      -2.928   1.220  -0.166  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.301  -0.085   0.129  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.992  -1.094   0.365  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.828  -0.133   0.130  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.282   1.139  -0.170  1.00  0.00           S  
HETATM    6  C4  UNL     1       1.742   0.279   0.017  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.141   0.789  -0.110  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.316  -0.988   0.310  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.006  -1.200   0.368  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.580  -2.461   0.661  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.789   1.432   0.531  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.334   1.294  -1.179  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.222   2.071   0.007  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.815   0.004   0.232  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.299   1.698   0.519  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.325   1.095  -1.176  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.081  -1.777   0.486  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.020  -3.283   0.846  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5    9    9
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   14   15   16
CONECT    8    9   17
CONECT    9   10
CONECT   10   18
END
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SMILES for HMDB0032334 (1-(3-Hydroxy-5-methyl-2-thienyl)ethanone)

CC(=O)C1=C(O)C=C(C)S1
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INCHI for HMDB0032334 (1-(3-Hydroxy-5-methyl-2-thienyl)ethanone)

InChI=1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H8O2S
Average Molecular Weight156.202
Monoisotopic Molecular Weight156.02450019
IUPAC Name1-(3-hydroxy-5-methylthiophen-2-yl)ethan-1-one
Traditional Name1-(3-hydroxy-5-methylthiophen-2-yl)ethanone
CAS Registry Number133860-42-1
SMILES
CC(=O)C1=C(O)C=C(C)S1
InChI Identifier
InChI=1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3
InChI KeyIOOPSZCABYNBDZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • 2,3,5-trisubstituted thiophene
  • Heteroaromatic compound
  • Vinylogous acid
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point73.00 to 76.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point268.00 to 269.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.473 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.02 g/LALOGPS
logP1.86ALOGPS
logP2.44ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.06ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.39 m³·mol⁻¹ChemAxon
Polarizability15.79 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]+133.40631661259
DarkChem[M-H]-130.1931661259
DeepCCS[M+H]+138.18530932474
DeepCCS[M-H]-135.65930932474
DeepCCS[M-2H]-171.29530932474
DeepCCS[M+Na]+146.30630932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-129.932859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-133.432859911

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, 2022.3.86 minutes32390414
Predicted by Siyang on May 30, 202215.0544 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.68 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2049.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid553.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid211.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid374.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid441.7 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 Acid702.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)310.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1138.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid455.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1321.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid424.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid411.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate696.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA403.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water164.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(3-Hydroxy-5-methyl-2-thienyl)ethanoneCC(=O)C1=C(O)C=C(C)S12212.3Standard polar33892256
1-(3-Hydroxy-5-methyl-2-thienyl)ethanoneCC(=O)C1=C(O)C=C(C)S11330.4Standard non polar33892256
1-(3-Hydroxy-5-methyl-2-thienyl)ethanoneCC(=O)C1=C(O)C=C(C)S11314.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(3-Hydroxy-5-methyl-2-thienyl)ethanone,1TMS,isomer #1CC(=O)C1=C(O[Si](C)(C)C)C=C(C)S11437.7Semi standard non polar33892256
1-(3-Hydroxy-5-methyl-2-thienyl)ethanone,1TBDMS,isomer #1CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C)S11689.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-07bf-9800000000-39315763ecbd9e3803ca2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone GC-MS (1 TMS) - 70eV, Positivesplash10-0229-9650000000-e5370ca4d6bc6183ca472017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 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 - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 10V, Positive-QTOFsplash10-0a4r-0900000000-c11f4b772a80086416312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 20V, Positive-QTOFsplash10-0a4i-0900000000-4343f99b4ec5b9704da92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 40V, Positive-QTOFsplash10-014i-9000000000-8c8ceb83db3e611810c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 10V, Negative-QTOFsplash10-08fr-0900000000-afd5002609bd6cacc1b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 20V, Negative-QTOFsplash10-03di-1900000000-b1040ad9b683487e2b252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 40V, Negative-QTOFsplash10-000i-9200000000-86a5d4481bc2f874a72b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 10V, Positive-QTOFsplash10-0a4l-3900000000-ef8750a0775dd576cab72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 20V, Positive-QTOFsplash10-0006-9000000000-4795a450b53917b7741c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 40V, Positive-QTOFsplash10-0006-9000000000-df38ede12a86de84a0822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 10V, Negative-QTOFsplash10-03di-0900000000-2122c70b577618c2a79a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 20V, Negative-QTOFsplash10-06ri-5900000000-34e25513e1eb1ef29cc62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 40V, Negative-QTOFsplash10-01w3-9200000000-1cafe09acc6a98106e742021-09-25Wishart 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 IDFDB009607
KNApSAcK IDNot Available
Chemspider ID21105919
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14837639
PDB IDNot Available
ChEBI ID173664
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590661
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .