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Showing metabocard for 2-Propanoylthiophene (HMDB0033159)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:05 UTC
Update Date2023-02-21 17:23:10 UTC
HMDB IDHMDB0033159
Secondary Accession Numbers
  • HMDB33159
Metabolite Identification
Common Name2-Propanoylthiophene
Description2-Propanoylthiophene 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-Propanoylthiophene is a caramel and creamy tasting compound. Based on a literature review very few articles have been published on 2-Propanoylthiophene.
Structure
Data?1677000190
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033159 (2-Propanoylthiophene)


  Mrv0541 05061306572D          

  9  9  0  0  0  0            999 V2000
   -0.1467    3.1768    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
  2  1  1  0  0  0  0
  4  3  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
Download

3D MOL for HMDB0033159 (2-Propanoylthiophene)

HMDB0033159
     RDKit          3D
2-Propanoylthiophene
 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.0119   -0.0499   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    0.4462   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.6209    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639   -1.7230    0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -0.4489   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.6310   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.5366   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -0.6321   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -1.5650    0.3769 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -0.4963    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.7609   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.8635   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    0.6567   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.3910    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    1.5295   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.3429   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -0.8950    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
Download

3D SDF for HMDB0033159 (2-Propanoylthiophene)


  Mrv0541 05061306572D          

  9  9  0  0  0  0            999 V2000
   -0.1467    3.1768    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
  2  1  1  0  0  0  0
  4  3  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>
HMDB0033159

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3

> <INCHI_KEY>
MFPZQZZWAMAHOY-UHFFFAOYSA-N

> <FORMULA>
C7H8OS

> <MOLECULAR_WEIGHT>
140.203

> <EXACT_MASS>
140.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.808582915535776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(thiophen-2-yl)propan-1-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.1443105546666663

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.544874111989746

> <JCHEM_PKA_STRONGEST_BASIC>
-7.843558931562969

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.9776

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(thiophen-2-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033159 (2-Propanoylthiophene)

HMDB0033159
     RDKit          3D
2-Propanoylthiophene
 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.0119   -0.0499   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    0.4462   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.6209    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639   -1.7230    0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -0.4489   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.6310   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.5366   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -0.6321   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -1.5650    0.3769 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -0.4963    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.7609   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.8635   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    0.6567   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.3910    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    1.5295   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.3429   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -0.8950    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0033159 (2-Propanoylthiophene)

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      -0.274   5.930   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    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    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 HMDB0033159 (2-Propanoylthiophene)

COMPND    HMDB0033159
HETATM    1  C1  UNL     1      -3.012  -0.050  -0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.604   0.446  -0.320  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.664  -0.621   0.080  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.064  -1.723   0.535  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.797  -0.449  -0.034  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.500   0.631  -0.490  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.840   0.537  -0.493  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.389  -0.632  -0.040  1.00  0.00           C  
HETATM    9  S1  UNL     1       2.015  -1.565   0.377  1.00  0.00           S  
HETATM   10  H1  UNL     1      -3.081  -0.496   0.948  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.771   0.761  -0.167  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.275  -0.864  -0.788  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.541   0.657  -1.428  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.460   1.391   0.228  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.953   1.529  -0.834  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.518   1.343  -0.838  1.00  0.00           H  
HETATM   17  H8  UNL     1       4.461  -0.895   0.032  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    5
CONECT    5    6    6    9
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   17
END
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SMILES for HMDB0033159 (2-Propanoylthiophene)

CCC(=O)C1=CC=CS1
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INCHI for HMDB0033159 (2-Propanoylthiophene)

InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1 -(Thienyl)-1 -propanoneHMDB
1-(2-THIENYL)-1-propanoneHMDB
1-(2-Thienyl)-1-propanone, 9ciHMDB
1-(2-Thienyl)propan-1-oneHMDB
1-(2-Thienyl)propanoneHMDB
1-(Thiophen-2-yl)propan-1-oneHMDB
1-Thien-2-ylpropan-1-oneHMDB
1-Thiophene-2-yl-propan-1-oneHMDB
2-(1-Propionyl)thiopheneHMDB
2-PropionylthiopheneHMDB
Ethyl 2-thienyl ketoneHMDB
ETHYL-2-thienyl ketoneHMDB
Ethyl-2-thienylketoneHMDB
PropiothienoneHMDB
Thiophene, 2-propionylHMDB
Chemical FormulaC7H8OS
Average Molecular Weight140.203
Monoisotopic Molecular Weight140.029585568
IUPAC Name1-(thiophen-2-yl)propan-1-one
Traditional Name1-(thiophen-2-yl)propan-1-one
CAS Registry Number13679-75-9
SMILES
CCC(=O)C1=CC=CS1
InChI Identifier
InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
InChI KeyMFPZQZZWAMAHOY-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
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point57.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point107.00 °C. @ 11.00 mm HgThe Good Scents Company Information System
Water Solubility1686 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.779 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.62 g/LALOGPS
logP1.94ALOGPS
logP2.14ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)15.54ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.98 m³·mol⁻¹ChemAxon
Polarizability14.81 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]+129.20931661259
DarkChem[M-H]-124.51831661259
DeepCCS[M+H]+131.06630932474
DeepCCS[M-H]-128.91330932474
DeepCCS[M-2H]-164.57530932474
DeepCCS[M+Na]+139.16230932474
AllCCS[M+H]+126.532859911
AllCCS[M+H-H2O]+121.832859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-128.932859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-133.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PropanoylthiopheneCCC(=O)C1=CC=CS11805.6Standard polar33892256
2-PropanoylthiopheneCCC(=O)C1=CC=CS11135.4Standard non polar33892256
2-PropanoylthiopheneCCC(=O)C1=CC=CS11190.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Propanoylthiophene EI-B (Non-derivatized)splash10-03di-6900000000-687b74b54553e39ce68b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propanoylthiophene EI-B (Non-derivatized)splash10-03di-6900000000-687b74b54553e39ce68b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propanoylthiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-3900000000-f29c630c029d8c1312882017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propanoylthiophene 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-Propanoylthiophene 10V, Positive-QTOFsplash10-0006-0900000000-b9632053f38106d4efbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiophene 20V, Positive-QTOFsplash10-052f-7900000000-0e4d25fc663a434c0b072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiophene 40V, Positive-QTOFsplash10-0umi-9200000000-f3ff9d4306420571e86c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiophene 10V, Negative-QTOFsplash10-000i-0900000000-cdf74ecb7667544689c72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiophene 20V, Negative-QTOFsplash10-000i-8900000000-d49267c34d8eb2dd76c32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiophene 40V, Negative-QTOFsplash10-0a4i-9000000000-861cde923ef211bfeb872016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiophene 10V, Negative-QTOFsplash10-001r-9700000000-e76494dcf91c1626c9c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiophene 20V, Negative-QTOFsplash10-001i-9000000000-7d99ce9954aa98dbedf62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiophene 40V, Negative-QTOFsplash10-001i-9000000000-5be86d7ac832ffee13322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiophene 10V, Positive-QTOFsplash10-0006-1900000000-d138644e1ca77c20d7b62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiophene 20V, Positive-QTOFsplash10-0btc-8900000000-1f07486c9cde8aaa67e22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiophene 40V, Positive-QTOFsplash10-03di-9700000000-78312ae70dda8c4983632021-09-22Wishart 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 IDFDB011165
KNApSAcK IDNot Available
Chemspider ID24390
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26179
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1150811
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.. .