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Showing metabocard for 2-Acetyl-5-methylthiophene (HMDB0033130)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:54 UTC
Update Date2023-02-21 17:23:07 UTC
HMDB IDHMDB0033130
Secondary Accession Numbers
  • HMDB33130
Metabolite Identification
Common Name2-Acetyl-5-methylthiophene
Description2-Acetyl-5-methylthiophene 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. 2-Acetyl-5-methylthiophene has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-acetyl-5-methylthiophene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetyl-5-methylthiophene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033130 (2-Acetyl-5-methylthiophene)

  Mrv0541 05061306562D          

  9  9  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
   -0.1467    2.3518    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    1.9393    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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0033130 (2-Acetyl-5-methylthiophene)

HMDB0033130
     RDKit          3D
2-Acetyl-5-methylthiophene
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.9548    0.9819    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.2388   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -1.1691   -0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344   -0.3249   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -1.3303   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.1418   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    0.0434    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    0.5216    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.8556    0.3785 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    1.3289   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    1.8068    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    0.8433    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -2.2535   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -1.8809   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    0.6718    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -0.2449   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    1.5308   -0.2258 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0033130 (2-Acetyl-5-methylthiophene)

  Mrv0541 05061306562D          

  9  9  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
   -0.1467    2.3518    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    1.9393    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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033130

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3

> <INCHI_KEY>
YOSDTJYMDAEEAZ-UHFFFAOYSA-N

> <FORMULA>
C7H8OS

> <MOLECULAR_WEIGHT>
140.203

> <EXACT_MASS>
140.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.899226799026431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.089635517

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.162718542610179

> <JCHEM_PKA_STRONGEST_BASIC>
-7.75382049522039

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
38.407000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033130 (2-Acetyl-5-methylthiophene)

HMDB0033130
     RDKit          3D
2-Acetyl-5-methylthiophene
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.9548    0.9819    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.2388   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -1.1691   -0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344   -0.3249   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -1.3303   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.1418   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    0.0434    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    0.5216    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.8556    0.3785 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    1.3289   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    1.8068    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    0.8433    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -2.2535   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -1.8809   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    0.6718    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -0.2449   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    1.5308   -0.2258 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0033130 (2-Acetyl-5-methylthiophene)

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      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   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  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    1    3    9                                                  
CONECT    6    2    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    6                                                            
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0033130 (2-Acetyl-5-methylthiophene)

COMPND    HMDB0033130
HETATM    1  C1  UNL     1       2.955   0.982   0.441  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.301  -0.239  -0.102  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.032  -1.169  -0.513  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.834  -0.325  -0.143  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.026  -1.330  -0.591  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.299  -1.142  -0.510  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.736   0.043   0.015  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.146   0.522   0.225  1.00  0.00           C  
HETATM    9  S1  UNL     1      -0.279   0.856   0.378  1.00  0.00           S  
HETATM   10  H1  UNL     1       3.731   1.329  -0.269  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.195   1.807   0.482  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.318   0.843   1.468  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.483  -2.253  -0.999  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.057  -1.881  -0.839  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.240   0.672   1.327  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.819  -0.245  -0.145  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.298   1.531  -0.226  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8    9
CONECT    8   15   16   17
END
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SMILES for HMDB0033130 (2-Acetyl-5-methylthiophene)

CC(=O)C1=CC=C(C)S1
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INCHI for HMDB0033130 (2-Acetyl-5-methylthiophene)

InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
-Methyl-5-acetylthiopheneHMDB
1-(5-Methyl-2-thienyl)-ethanoneHMDB
1-(5-Methyl-2-thienyl)ethan-1-oneHMDB
1-(5-Methyl-2-thienyl)ethanoneHMDB
1-(5-Methyl-2-thienyl)ethanone, 9ciHMDB
1-(5-Methylthiophen-2-yl)ethanoneHMDB
2-Methyl-5-acetylthiopheneHMDB
5-Methyl-2-acetylthiopheneHMDB
Ketone, methyl 5-methyl-2-thienylHMDB
Methyl 5-methyl-2-thienyl ketoneHMDB
MethylthienylcetoneHMDB
Thiophene, 2-acetyl-5-methylHMDB
Chemical FormulaC7H8OS
Average Molecular Weight140.203
Monoisotopic Molecular Weight140.029585568
IUPAC Name1-(5-methylthiophen-2-yl)ethan-1-one
Traditional Name1-(5-methylthiophen-2-yl)ethanone
CAS Registry Number13679-74-8
SMILES
CC(=O)C1=CC=C(C)S1
InChI Identifier
InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChI KeyYOSDTJYMDAEEAZ-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
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point25 °CNot Available
Boiling Point232.00 to 234.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1510 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.345 (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 IDFDB011131
KNApSAcK IDNot Available
Chemspider ID75479
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound83655
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1503451
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.. .