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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
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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
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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

$$$$
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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
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 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.. .