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Showing metabocard for 2-Hexylthiophene (HMDB0032329)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:13 UTC
Update Date2023-02-21 17:21:54 UTC
HMDB IDHMDB0032329
Secondary Accession Numbers
  • HMDB32329
Metabolite Identification
Common Name2-Hexylthiophene
Description2-Hexylthiophene 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. Based on a literature review a significant number of articles have been published on 2-Hexylthiophene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032329 (2-Hexylthiophene)

  Mrv0541 05061306282D          

 11 11  0  0  0  0            999 V2000
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032329 (2-Hexylthiophene)

HMDB0032329
     RDKit          3D
2-Hexylthiophene
 27 27  0  0  0  0  0  0  0  0999 V2000
   -4.4281   -0.1008    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -0.4934   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -0.1191    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -0.4987   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -0.1430   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -0.5244   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -0.1727   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    0.4067    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    0.6124    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    0.2271   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -0.4108   -1.6032 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    0.2513    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646   -0.9606    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1178    0.6893    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    0.0498   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -1.6036   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -0.6050    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    0.9891    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    0.0913   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -1.5852   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    0.9851   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -0.5484    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -1.6110   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    0.0497   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    0.6940    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    1.0734    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    0.3148   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
M  END
Download

3D SDF for HMDB0032329 (2-Hexylthiophene)

  Mrv0541 05061306282D          

 11 11  0  0  0  0            999 V2000
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032329

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3

> <INCHI_KEY>
QZVHYFUVMQIGGM-UHFFFAOYSA-N

> <FORMULA>
C10H16S

> <MOLECULAR_WEIGHT>
168.299

> <EXACT_MASS>
168.097271202

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.846127507323263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexylthiophene

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.622391903333333

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.469866988160751

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.14809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032329 (2-Hexylthiophene)

HMDB0032329
     RDKit          3D
2-Hexylthiophene
 27 27  0  0  0  0  0  0  0  0999 V2000
   -4.4281   -0.1008    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -0.4934   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -0.1191    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -0.4987   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -0.1430   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -0.5244   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -0.1727   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    0.4067    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    0.6124    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    0.2271   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -0.4108   -1.6032 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    0.2513    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646   -0.9606    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1178    0.6893    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    0.0498   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -1.6036   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -0.6050    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    0.9891    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    0.0913   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -1.5852   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    0.9851   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -0.5484    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -1.6110   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    0.0497   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    0.6940    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    1.0734    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    0.3148   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
M  END
Download

PDB for HMDB0032329 (2-Hexylthiophene)

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       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.530   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.531   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      15.359   1.136   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    6   11                                                       
CONECT   10    7    8   11                                                  
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032329 (2-Hexylthiophene)

COMPND    HMDB0032329
HETATM    1  C1  UNL     1      -4.428  -0.101   1.085  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.453  -0.493  -0.001  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.059  -0.119   0.490  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.055  -0.499  -0.575  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.341  -0.143  -0.125  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.335  -0.524  -1.191  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.709  -0.173  -0.744  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.133   0.407   0.423  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.448   0.612   0.565  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.262   0.227  -0.468  1.00  0.00           C  
HETATM   11  S1  UNL     1       4.158  -0.411  -1.603  1.00  0.00           S  
HETATM   12  H1  UNL     1      -3.914   0.251   2.007  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.065  -0.961   1.385  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.118   0.689   0.685  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.626   0.050  -0.948  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.530  -1.604  -0.137  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.798  -0.605   1.434  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.051   0.989   0.565  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.271   0.091  -1.502  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.084  -1.585  -0.760  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.367   0.985  -0.070  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.584  -0.548   0.855  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.279  -1.611  -1.401  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.152   0.050  -2.121  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.405   0.694   1.222  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.917   1.073   1.463  1.00  0.00           H  
HETATM   27  H16 UNL     1       6.362   0.315  -0.534  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    8   11
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11   27
END
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SMILES for HMDB0032329 (2-Hexylthiophene)

CCCCCCC1=CC=CS1
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INCHI for HMDB0032329 (2-Hexylthiophene)

InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hexyl-thiopheneHMDB
2-N-HexylthiopheneHMDB
Chemical FormulaC10H16S
Average Molecular Weight168.299
Monoisotopic Molecular Weight168.097271202
IUPAC Name2-hexylthiophene
Traditional Name2-hexylthiophene
CAS Registry Number18794-77-9
SMILES
CCCCCCC1=CC=CS1
InChI Identifier
InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
InChI KeyQZVHYFUVMQIGGM-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 locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point41.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point229.00 to 230.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4.83 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.791 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB009582
KNApSAcK IDNot Available
Chemspider ID79205
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87793
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1044761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .