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Showing metabocard for 3-Acetylthiophene (HMDB0033134)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:55 UTC
Update Date2023-02-21 17:23:08 UTC
HMDB IDHMDB0033134
Secondary Accession Numbers
  • HMDB33134
Metabolite Identification
Common Name3-Acetylthiophene
Description3-Acetylthiophene 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 3-Acetylthiophene.
Structure
Data?1677000188
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033134 (3-Acetylthiophene)


  Mrv0541 05061306562D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    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
    0.1553   -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
    0.5678    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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033134 (3-Acetylthiophene)

HMDB0033134
     RDKit          3D
3-Acetylthiophene
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.0770    0.3782    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -0.7054    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -1.8881    0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -0.4449    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    0.8033   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.9503   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -0.6598   -0.1201 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -1.4645    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.6169   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    0.0538    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    1.2730    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    1.7329   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.8958   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -2.5416    0.1189 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  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
M  END
Download

3D SDF for HMDB0033134 (3-Acetylthiophene)


  Mrv0541 05061306562D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    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
    0.1553   -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
    0.5678    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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033134

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CSC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3

> <INCHI_KEY>
RNIDWJDZNNVFDY-UHFFFAOYSA-N

> <FORMULA>
C6H6OS

> <MOLECULAR_WEIGHT>
126.176

> <EXACT_MASS>
126.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.739268953914094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(thiophen-3-yl)ethan-1-one

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.3113352876666664

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.623780469661604

> <JCHEM_PKA_STRONGEST_BASIC>
-7.449327465728334

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
33.5666

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033134 (3-Acetylthiophene)

HMDB0033134
     RDKit          3D
3-Acetylthiophene
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.0770    0.3782    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -0.7054    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -1.8881    0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -0.4449    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    0.8033   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.9503   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -0.6598   -0.1201 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -1.4645    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.6169   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    0.0538    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    1.2730    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    1.7329   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.8958   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -2.5416    0.1189 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  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
M  END
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PDB for HMDB0033134 (3-Acetylthiophene)

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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   1.175   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    6    8                                                       
CONECT    5    1    6    7                                                  
CONECT    6    2    4    5                                                  
CONECT    7    5                                                            
CONECT    8    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0033134 (3-Acetylthiophene)

COMPND    HMDB0033134
HETATM    1  C1  UNL     1      -2.077   0.378   0.107  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.080  -0.705   0.123  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.462  -1.888   0.232  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.370  -0.445   0.014  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.856   0.803  -0.106  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.215   0.950  -0.201  1.00  0.00           C  
HETATM    7  S1  UNL     1       2.775  -0.660  -0.120  1.00  0.00           S  
HETATM    8  C6  UNL     1       1.283  -1.464   0.031  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.388   0.617  -0.941  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.005   0.054   0.627  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.624   1.273   0.553  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.241   1.733  -0.134  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.784   1.896  -0.304  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.111  -2.542   0.119  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5    8    8
CONECT    5    6    6   12
CONECT    6    7   13
CONECT    7    8
CONECT    8   14
END
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SMILES for HMDB0033134 (3-Acetylthiophene)

CC(=O)C1=CSC=C1
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INCHI for HMDB0033134 (3-Acetylthiophene)

InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(Thiophen-3-yl)ethanoneMeSH
1-(3-Thienyl)-ethanoneHMDB
1-(3-Thienyl)ethanoneHMDB
1-(3-Thienyl)ethanone, 9ciHMDB
1-Thien-3-ylethanoneHMDB
3-AcetothienoneHMDB
Ketone, methyl 3-thienylHMDB
Methyl 3-thienyl ketoneHMDB
Methyl-3-thienyl ketoneHMDB
Chemical FormulaC6H6OS
Average Molecular Weight126.176
Monoisotopic Molecular Weight126.013935504
IUPAC Name1-(thiophen-3-yl)ethan-1-one
Traditional Name3-acetylthiophene
CAS Registry Number1468-83-3
SMILES
CC(=O)C1=CSC=C1
InChI Identifier
InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
InChI KeyRNIDWJDZNNVFDY-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 effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point61 - 62 °CNot Available
Boiling Point210.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility8307 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.24Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.87 g/LALOGPS
logP1.32ALOGPS
logP1.31ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)15.62ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.57 m³·mol⁻¹ChemAxon
Polarizability12.74 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]+123.78331661259
DarkChem[M-H]-116.97331661259
DeepCCS[M+H]+123.06530932474
DeepCCS[M-H]-120.16130932474
DeepCCS[M-2H]-156.75830932474
DeepCCS[M+Na]+131.70330932474
AllCCS[M+H]+123.232859911
AllCCS[M+H-H2O]+118.432859911
AllCCS[M+NH4]+127.632859911
AllCCS[M+Na]+128.932859911
AllCCS[M-H]-124.332859911
AllCCS[M+Na-2H]-126.832859911
AllCCS[M+HCOO]-129.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-AcetylthiopheneCC(=O)C1=CSC=C11701.9Standard polar33892256
3-AcetylthiopheneCC(=O)C1=CSC=C11036.9Standard non polar33892256
3-AcetylthiopheneCC(=O)C1=CSC=C11099.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetylthiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i3-8900000000-d76f8052e70175845ee52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetylthiophene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetylthiophene 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 - 3-Acetylthiophene 10V, Positive-QTOFsplash10-004i-0900000000-46d0e113e928f749684a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylthiophene 20V, Positive-QTOFsplash10-004i-0900000000-f1d6c8078b0996fca91b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylthiophene 40V, Positive-QTOFsplash10-0a4i-3900000000-5908e51c32d752a3cf822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylthiophene 10V, Negative-QTOFsplash10-004i-1900000000-118f3dd4565d088e4efb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylthiophene 20V, Negative-QTOFsplash10-004i-4900000000-5ec5ca077a4d17df72932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylthiophene 40V, Negative-QTOFsplash10-0a4i-9000000000-1def93fd166191c2cd742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylthiophene 10V, Positive-QTOFsplash10-004i-2900000000-0fd5d70ed9f86b30b55e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylthiophene 20V, Positive-QTOFsplash10-0006-9200000000-6fcc14fa87988c8b28982021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylthiophene 40V, Positive-QTOFsplash10-0006-9000000000-4aa6d096b2bf105aad172021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylthiophene 10V, Negative-QTOFsplash10-004i-4900000000-f481b302d57eadce5d7e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylthiophene 20V, Negative-QTOFsplash10-003r-9400000000-ffbbe3f946b310f189cd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylthiophene 40V, Negative-QTOFsplash10-03e9-9100000000-67a572470f6848d9affb2021-09-25Wishart 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+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 IDFDB011135
KNApSAcK IDNot Available
Chemspider ID14388
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15116
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1056541
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.. .