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Showing metabocard for 2-Ethylthiophene (HMDB0035384)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:21:48 UTC
Update Date2023-02-21 17:24:46 UTC
HMDB IDHMDB0035384
Secondary Accession Numbers
  • HMDB35384
Metabolite Identification
Common Name2-Ethylthiophene
Description2-Ethylthiophene belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Ethylthiophene has been detected, but not quantified in, guavas (Psidium guajava). This could make 2-ethylthiophene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethylthiophene.
Structure
Data?1677000286
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035384 (2-Ethylthiophene)


  Mrv0541 05061308252D          

  7  7  0  0  0  0            999 V2000
   -0.1467    2.3518    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
    0.9803   -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    1.1143    0.0000 C   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
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035384 (2-Ethylthiophene)

HMDB0035384
     RDKit          3D
2-Ethylthiophene
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.2373   -0.6526   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    0.6098   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    0.1674    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.9829    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    0.3836    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -0.9856    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.3941    0.2356 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.3977   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -1.0893    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.3820   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.1998    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    1.0983   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    2.0953    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    0.9872    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -1.6229    0.5117 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
M  END
Download

3D SDF for HMDB0035384 (2-Ethylthiophene)


  Mrv0541 05061308252D          

  7  7  0  0  0  0            999 V2000
   -0.1467    2.3518    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
    0.9803   -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    1.1143    0.0000 C   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
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035384

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3

> <INCHI_KEY>
JCCCMAAJYSNBPR-UHFFFAOYSA-N

> <FORMULA>
C6H8S

> <MOLECULAR_WEIGHT>
112.193

> <EXACT_MASS>
112.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.555484423774445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylthiophene

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.844117243333333

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.454835190027795

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.7441

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035384 (2-Ethylthiophene)

HMDB0035384
     RDKit          3D
2-Ethylthiophene
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.2373   -0.6526   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    0.6098   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    0.1674    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.9829    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    0.3836    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -0.9856    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.3941    0.2356 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.3977   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -1.0893    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.3820   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.1998    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    1.0983   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    2.0953    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    0.9872    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -1.6229    0.5117 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
M  END
Download

PDB for HMDB0035384 (2-Ethylthiophene)

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   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   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   2.080   0.000  0.00  0.00           C+0
HETATM    7  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    6                                                       
CONECT    5    3    7                                                       
CONECT    6    2    4    7                                                  
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0035384 (2-Ethylthiophene)

COMPND    HMDB0035384
HETATM    1  C1  UNL     1      -2.237  -0.653  -0.094  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.383   0.610  -0.023  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.051   0.167   0.138  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.146   0.983   0.242  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.346   0.384   0.380  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.361  -0.986   0.405  1.00  0.00           C  
HETATM    7  S1  UNL     1       0.720  -1.394   0.236  1.00  0.00           S  
HETATM    8  H1  UNL     1      -1.777  -1.398  -0.778  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.390  -1.089   0.912  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.211  -0.382  -0.547  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.731   1.200   0.823  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.465   1.098  -0.997  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.024   2.095   0.210  1.00  0.00           H  
HETATM   14  H7  UNL     1       3.289   0.987   0.471  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.258  -1.623   0.512  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4    7
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
END
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SMILES for HMDB0035384 (2-Ethylthiophene)

CCC1=CC=CS1
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INCHI for HMDB0035384 (2-Ethylthiophene)

InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethyl-thiopheneHMDB
EthylthiopheneHMDB
HistaminolHMDB
Chemical FormulaC6H8S
Average Molecular Weight112.193
Monoisotopic Molecular Weight112.034670946
IUPAC Name2-ethylthiophene
Traditional Name2-ethylthiophene
CAS Registry Number872-55-9
SMILES
CCC1=CC=CS1
InChI Identifier
InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
InChI KeyJCCCMAAJYSNBPR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiophene
  • 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point133.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.29 mg/mL at 25 °CNot Available
LogP2.87Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.59 g/LALOGPS
logP2.9ALOGPS
logP2.84ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.74 m³·mol⁻¹ChemAxon
Polarizability12.56 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]+120.18531661259
DarkChem[M-H]-116.80531661259
DeepCCS[M+H]+127.6830932474
DeepCCS[M-H]-125.76530932474
DeepCCS[M-2H]-161.28730932474
DeepCCS[M+Na]+135.61730932474
AllCCS[M+H]+119.132859911
AllCCS[M+H-H2O]+114.132859911
AllCCS[M+NH4]+123.732859911
AllCCS[M+Na]+125.132859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-132.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-EthylthiopheneCCC1=CC=CS11166.8Standard polar33892256
2-EthylthiopheneCCC1=CC=CS1843.8Standard non polar33892256
2-EthylthiopheneCCC1=CC=CS1873.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Ethylthiophene EI-B (Non-derivatized)splash10-01ot-9300000000-e7bc5eb1d41d9e60117f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethylthiophene EI-B (Non-derivatized)splash10-01ot-9300000000-e7bc5eb1d41d9e60117f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylthiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-9400000000-fa430daaab15c9146d892017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylthiophene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylthiophene 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-Ethylthiophene 10V, Positive-QTOFsplash10-03di-1900000000-90672c963e3273d20d882016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylthiophene 20V, Positive-QTOFsplash10-03di-2900000000-bbebf24f3ef0a8b932082016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylthiophene 40V, Positive-QTOFsplash10-0gbl-9000000000-603b7830b69b588b3a392016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylthiophene 10V, Negative-QTOFsplash10-03di-1900000000-ca49fd85b9ae86337a222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylthiophene 20V, Negative-QTOFsplash10-03di-3900000000-6e787379310c677cdc562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylthiophene 40V, Negative-QTOFsplash10-0a4i-9000000000-9cbad17fd76b2ec464b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylthiophene 10V, Negative-QTOFsplash10-03di-2900000000-48fcfc514b09ab16643a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylthiophene 20V, Negative-QTOFsplash10-001i-9000000000-40f930d914fb5c4e11ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylthiophene 40V, Negative-QTOFsplash10-001i-9000000000-b0f0dafeab218048bc1e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylthiophene 10V, Positive-QTOFsplash10-03di-1900000000-6c37b8b1c039950bbe5a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylthiophene 20V, Positive-QTOFsplash10-03di-8900000000-56961c6290e1941246c42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylthiophene 40V, Positive-QTOFsplash10-0uds-9000000000-095cf66f12535d9e5abf2021-09-24Wishart 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
  • Membrane
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 IDFDB014059
KNApSAcK IDNot Available
Chemspider ID12815
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13388
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1175701
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.. .