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Showing metabocard for 2-Acetyl-3-methylthiophene (HMDB0041502)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:11:29 UTC
Update Date2023-02-21 17:28:47 UTC
HMDB IDHMDB0041502
Secondary Accession Numbers
  • HMDB41502
Metabolite Identification
Common Name2-Acetyl-3-methylthiophene
Description2-Acetyl-3-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-3-methylthiophene is an almond, cananga, and floral tasting compound. Based on a literature review very few articles have been published on 2-Acetyl-3-methylthiophene.
Structure
Data?1677000527
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041502 (2-Acetyl-3-methylthiophene)


  Mrv0541 05061312432D          

  9  9  0  0  0  0            999 V2000
   -0.8843    0.8843    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
    0.1553   -0.1553    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
   -0.0997    0.6294    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
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041502 (2-Acetyl-3-methylthiophene)

HMDB0041502
     RDKit          3D
2-Acetyl-3-methylthiophene
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7726    0.0798    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.5503    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -1.7705    0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    0.3001    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    1.9965   -0.1728 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    2.1462   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    0.8544   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -0.0996   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.5738   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.0881   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    1.1027    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.5141    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    3.0593   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    0.6578   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -1.8554    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -2.1670   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -1.7543   -0.4155 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  2  0
  7  8  1  0
  8  9  1  0
  8  4  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
M  END
Download

3D SDF for HMDB0041502 (2-Acetyl-3-methylthiophene)


  Mrv0541 05061312432D          

  9  9  0  0  0  0            999 V2000
   -0.8843    0.8843    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
    0.1553   -0.1553    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
   -0.0997    0.6294    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
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041502

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(C)C=CS1

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

> <INCHI_KEY>
YBJDKNXEWQSGEL-UHFFFAOYSA-N

> <FORMULA>
C7H8OS

> <MOLECULAR_WEIGHT>
140.203

> <EXACT_MASS>
140.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.713582287439857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.957196097

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.1829486070712

> <JCHEM_PKA_STRONGEST_BASIC>
-7.732221980332687

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
38.39190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041502 (2-Acetyl-3-methylthiophene)

HMDB0041502
     RDKit          3D
2-Acetyl-3-methylthiophene
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7726    0.0798    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.5503    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -1.7705    0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    0.3001    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    1.9965   -0.1728 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    2.1462   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    0.8544   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -0.0996   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.5738   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.0881   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    1.1027    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.5141    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    3.0593   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    0.6578   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -1.8554    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -2.1670   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -1.7543   -0.4155 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  2  0
  7  8  1  0
  8  9  1  0
  8  4  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0041502 (2-Acetyl-3-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      -1.651   1.651   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       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   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  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       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    1    3    7                                                  
CONECT    6    2    7    8                                                  
CONECT    7    5    6    9                                                  
CONECT    8    6                                                            
CONECT    9    4    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0041502 (2-Acetyl-3-methylthiophene)

COMPND    HMDB0041502
HETATM    1  C1  UNL     1       2.773   0.080   0.476  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.439  -0.550   0.305  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.288  -1.771   0.401  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.264   0.300   0.013  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.169   1.996  -0.173  1.00  0.00           S  
HETATM    6  C4  UNL     1      -1.497   2.146  -0.480  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.939   0.854  -0.428  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.034  -0.100  -0.174  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.396  -1.574  -0.090  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.283   0.088  -0.496  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.692   1.103   0.893  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.385  -0.514   1.211  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.059   3.059  -0.670  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.022   0.658  -0.599  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.217  -1.855   0.967  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.711  -2.167  -0.740  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.419  -1.754  -0.415  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5    8    8
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9
CONECT    9   15   16   17
END
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SMILES for HMDB0041502 (2-Acetyl-3-methylthiophene)

CC(=O)C1=C(C)C=CS1
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INCHI for HMDB0041502 (2-Acetyl-3-methylthiophene)

InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(3-Methyl-2-thienyl)-ethanoneHMDB
1-(3-Methyl-2-thienyl)ethan-1-oneHMDB
1-(3-Methyl-2-thienyl)ethanoneHMDB
1-(3-Methyl-2-thienyl)ethanone, 9ciHMDB
3-Methyl-2-acetylthiopheneHMDB
Methyl 3-methyl-2-thienyl ketone, 8ciHMDB
Thiophene, 2-acetyl-3-methylHMDB
Chemical FormulaC7H8OS
Average Molecular Weight140.203
Monoisotopic Molecular Weight140.029585568
IUPAC Name1-(3-methylthiophen-2-yl)ethan-1-one
Traditional Name1-(3-methylthiophen-2-yl)ethanone
CAS Registry Number13679-72-6
SMILES
CC(=O)C1=C(C)C=CS1
InChI Identifier
InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
InChI KeyYBJDKNXEWQSGEL-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
  • Heteroaromatic compound
  • 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
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point216.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1510 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.683 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.66 g/LALOGPS
logP1.63ALOGPS
logP1.96ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)15.18ChemAxon
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.39 m³·mol⁻¹ChemAxon
Polarizability14.71 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]+128.11831661259
DarkChem[M-H]-121.43731661259
DeepCCS[M+H]+133.86230932474
DeepCCS[M-H]-131.51230932474
DeepCCS[M-2H]-167.2630932474
DeepCCS[M+Na]+142.04530932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.632859911
AllCCS[M+NH4]+129.632859911
AllCCS[M+Na]+130.832859911
AllCCS[M-H]-126.432859911
AllCCS[M+Na-2H]-128.532859911
AllCCS[M+HCOO]-130.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Acetyl-3-methylthiopheneCC(=O)C1=C(C)C=CS11780.9Standard polar33892256
2-Acetyl-3-methylthiopheneCC(=O)C1=C(C)C=CS11135.3Standard non polar33892256
2-Acetyl-3-methylthiopheneCC(=O)C1=C(C)C=CS11156.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-3-methylthiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f97-9500000000-40c17230c002409b13672017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-3-methylthiophene 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 - 2-Acetyl-3-methylthiophene 10V, Positive-QTOFsplash10-006x-2900000000-934bad5e038d89d63d9f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylthiophene 20V, Positive-QTOFsplash10-0006-0900000000-64fbf273b89eee9caf652017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylthiophene 40V, Positive-QTOFsplash10-002b-9100000000-6134296d6b964004235d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylthiophene 10V, Negative-QTOFsplash10-000i-1900000000-221f71a4fffcf992f4582017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylthiophene 20V, Negative-QTOFsplash10-000b-7900000000-7d25e934e4c5dd2323ef2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylthiophene 40V, Negative-QTOFsplash10-0a4i-9000000000-34057fcd60a9c39c7f6d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylthiophene 10V, Positive-QTOFsplash10-0006-4900000000-676fbed03c5f673415252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylthiophene 20V, Positive-QTOFsplash10-0006-9500000000-806364d7beec97d965e82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylthiophene 40V, Positive-QTOFsplash10-004r-9000000000-c51fc9a55c11dd9776db2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylthiophene 10V, Negative-QTOFsplash10-0002-9300000000-1beb0907d2af63797b432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylthiophene 20V, Negative-QTOFsplash10-052b-9100000000-a8d19e8db2d8ab58230d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylthiophene 40V, Negative-QTOFsplash10-0a5a-9000000000-3ce156f2703938e6ccca2021-09-24Wishart 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+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 IDFDB021474
KNApSAcK IDNot Available
Chemspider ID75477
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound83653
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1056521
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.. .