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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
Predicted Chromatographic Properties
Spectra
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.. .