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Showing metabocard for 2-Methylthiophene (HMDB0033118)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:50 UTC
Update Date2023-02-21 17:23:06 UTC
HMDB IDHMDB0033118
Secondary Accession Numbers
  • HMDB33118
Metabolite Identification
Common Name2-Methylthiophene
Description2-Methylthiophene, also known as 2-thiotolene, 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-Methylthiophene is possibly neutral. 2-Methylthiophene is an alliaceous, green, and onion tasting compound. 2-Methylthiophene has been detected, but not quantified, in several different foods, such as blackberries, coffee and coffee products, evergreen blackberries, and guava.
Structure
Data?1677000185
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033118 (2-Methylthiophene)


  Mrv1652302102020352D          

  6  6  0  0  0  0            999 V2000
    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
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033118 (2-Methylthiophene)

HMDB0033118
     RDKit          3D
2-Methylthiophene
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.0319   -0.2822    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -0.2436    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    0.8441   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    0.6184   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.6880   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -1.5553   -0.0397 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -0.8453   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.7467    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -0.7775    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    1.8765    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.4274   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -1.1211   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
M  END
Download

3D SDF for HMDB0033118 (2-Methylthiophene)


  Mrv1652302102020352D          

  6  6  0  0  0  0            999 V2000
    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
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033118

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3

> <INCHI_KEY>
XQQBUAPQHNYYRS-UHFFFAOYSA-N

> <FORMULA>
C5H6S

> <MOLECULAR_WEIGHT>
98.166

> <EXACT_MASS>
98.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.63936704637629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylthiophene

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.3995485783333335

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.220100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033118 (2-Methylthiophene)

HMDB0033118
     RDKit          3D
2-Methylthiophene
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.0319   -0.2822    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -0.2436    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    0.8441   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    0.6184   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.6880   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -1.5553   -0.0397 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -0.8453   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.7467    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -0.7775    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    1.8765    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.4274   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -1.1211   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
M  END
Download

PDB for HMDB0033118 (2-Methylthiophene)

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    1    3    6                                                  
CONECT    6    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0033118 (2-Methylthiophene)

COMPND    HMDB0033118
HETATM    1  C1  UNL     1      -2.032  -0.282   0.225  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.539  -0.244   0.065  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.285   0.844  -0.032  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.595   0.618  -0.170  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.009  -0.688  -0.203  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.550  -1.555  -0.040  1.00  0.00           S  
HETATM    7  H1  UNL     1      -2.443  -0.845  -0.638  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.378   0.747   0.160  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.277  -0.777   1.194  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.129   1.877   0.003  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.359   1.427  -0.259  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.999  -1.121  -0.306  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3    6
CONECT    3    4   10
CONECT    4    5    5   11
CONECT    5    6   12
END
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SMILES for HMDB0033118 (2-Methylthiophene)

CC1=CC=CS1
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INCHI for HMDB0033118 (2-Methylthiophene)

InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-MethylthiacyclopentadieneChEBI
2-MethylthiophenChEBI
2-ThiotoleneChEBI
a-ThiotoleneHMDB
Chemical FormulaC5H6S
Average Molecular Weight98.166
Monoisotopic Molecular Weight98.019020882
IUPAC Name2-methylthiophene
Traditional Name2-methylthiophene
CAS Registry Number554-14-3
SMILES
CC1=CC=CS1
InChI Identifier
InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
InChI KeyXQQBUAPQHNYYRS-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-63.4 °CNot Available
Boiling Point112.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility112.6 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP2.33Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.88 g/LALOGPS
logP2.3ALOGPS
logP2.4ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.22 m³·mol⁻¹ChemAxon
Polarizability10.64 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]+115.73431661259
DarkChem[M-H]-110.06731661259
DeepCCS[M+H]+124.33330932474
DeepCCS[M-H]-122.39530932474
DeepCCS[M-2H]-157.92330932474
DeepCCS[M+Na]+132.07530932474
AllCCS[M+H]+114.232859911
AllCCS[M+H-H2O]+109.032859911
AllCCS[M+NH4]+119.032859911
AllCCS[M+Na]+120.432859911
AllCCS[M-H]-119.832859911
AllCCS[M+Na-2H]-123.532859911
AllCCS[M+HCOO]-127.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylthiopheneCC1=CC=CS11101.6Standard polar33892256
2-MethylthiopheneCC1=CC=CS1750.9Standard non polar33892256
2-MethylthiopheneCC1=CC=CS1785.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-964e2821afbaa47e1d582016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-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-Methylthiophene 10V, Positive-QTOFsplash10-0002-9000000000-3b54c9ecbf9ce5d5d5752016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthiophene 20V, Positive-QTOFsplash10-0002-9000000000-3e7dc8e1289bf83be8972016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthiophene 40V, Positive-QTOFsplash10-0udi-9000000000-5c5c25ca34f2ad0bd9432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthiophene 10V, Negative-QTOFsplash10-0002-9000000000-0ec2539d3a8f2c70ed952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthiophene 20V, Negative-QTOFsplash10-0002-9000000000-6eb678362c9d6b5aadfe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthiophene 40V, Negative-QTOFsplash10-0a4i-9000000000-44e1540efc79505f56e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthiophene 10V, Negative-QTOFsplash10-0002-9000000000-6e90dc6db7753d4ff6fd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthiophene 20V, Negative-QTOFsplash10-00dj-9000000000-0eb6fd0fc3db040c72d62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthiophene 40V, Negative-QTOFsplash10-0002-9000000000-012c8e04aadcd739a5332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthiophene 10V, Positive-QTOFsplash10-0002-9000000000-524e8bbe9e4b60b538332021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthiophene 20V, Positive-QTOFsplash10-006t-9000000000-0b5efc17094a8c0420c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthiophene 40V, Positive-QTOFsplash10-0uk9-9000000000-3262ef948260da417e6a2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart 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 IDFDB011118
KNApSAcK IDNot Available
Chemspider ID21168808
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methylthiophene
METLIN IDNot Available
PubChem Compound11126
PDB IDNot Available
ChEBI ID141567
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1179281
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .