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Showing metabocard for 3-(4-Methyl-3-pentenyl)thiophene (HMDB0038183)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:27:53 UTC
Update Date2023-02-21 17:26:23 UTC
HMDB IDHMDB0038183
Secondary Accession Numbers
  • HMDB38183
Metabolite Identification
Common Name3-(4-Methyl-3-pentenyl)thiophene
Description3-(4-Methyl-3-pentenyl)thiophene 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. 3-(4-Methyl-3-pentenyl)thiophene has been detected, but not quantified in, alcoholic beverages. This could make 3-(4-methyl-3-pentenyl)thiophene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(4-Methyl-3-pentenyl)thiophene.
Structure
Data?1677000383
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038183 (3-(4-Methyl-3-pentenyl)thiophene)

  Mrv0541 05061310162D          

 11 11  0  0  0  0            999 V2000
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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
   -0.0997    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
    1.9967    3.5893    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
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038183 (3-(4-Methyl-3-pentenyl)thiophene)

HMDB0038183
     RDKit          3D
3-(4-Methyl-3-pentenyl)thiophene
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.4250    1.1916   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -0.2522    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -0.9538    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -0.9304   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.2723   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -0.4775    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    0.1821    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.4652   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346    0.2416   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    1.7773   -0.0833 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    1.4928    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    1.4005   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    1.7280    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    1.6006   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328   -0.8250   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -2.0453    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -0.5024    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -2.0124    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -0.6239   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    0.8091   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -0.0292    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -1.5494    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -1.5393   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -0.1323   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    2.1869    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0038183 (3-(4-Methyl-3-pentenyl)thiophene)

  Mrv0541 05061310162D          

 11 11  0  0  0  0            999 V2000
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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
   -0.0997    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
    1.9967    3.5893    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
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038183

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC1=CSC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14S/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3

> <INCHI_KEY>
UAGFAMQTBLSQSU-UHFFFAOYSA-N

> <FORMULA>
C10H14S

> <MOLECULAR_WEIGHT>
166.283

> <EXACT_MASS>
166.081621138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.85192568022695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methylpent-3-en-1-yl)thiophene

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.926823433333333

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.306250278367928

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
52.0076

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methylpent-3-en-1-yl)thiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038183 (3-(4-Methyl-3-pentenyl)thiophene)

HMDB0038183
     RDKit          3D
3-(4-Methyl-3-pentenyl)thiophene
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.4250    1.1916   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -0.2522    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -0.9538    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -0.9304   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.2723   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -0.4775    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    0.1821    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.4652   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346    0.2416   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    1.7773   -0.0833 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    1.4928    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    1.4005   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    1.7280    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    1.6006   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328   -0.8250   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -2.0453    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -0.5024    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -2.0124    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -0.6239   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    0.8091   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -0.0292    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -1.5494    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -1.5393   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -0.1323   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    2.1869    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0038183 (3-(4-Methyl-3-pentenyl)thiophene)

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       3.727   8.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.061   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.393   5.930   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      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   10   11                                                       
CONECT    9    1    2    4                                                  
CONECT   10    5    6    8                                                  
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0038183 (3-(4-Methyl-3-pentenyl)thiophene)

COMPND    HMDB0038183
HETATM    1  C1  UNL     1      -2.425   1.192  -0.214  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.396  -0.252   0.053  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.636  -0.954   0.469  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.284  -0.930  -0.071  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.003  -0.272  -0.489  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.002  -0.477   0.617  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.323   0.182   0.220  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.300  -0.465  -0.450  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.435   0.242  -0.743  1.00  0.00           C  
HETATM   10  S1  UNL     1       4.114   1.777  -0.083  1.00  0.00           S  
HETATM   11  C10 UNL     1       2.561   1.493   0.545  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.070   1.401  -1.257  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.716   1.728   0.453  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.427   1.601  -0.051  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.433  -0.825  -0.298  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.481  -2.045   0.583  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.939  -0.502   1.449  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.268  -2.012   0.130  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.344  -0.624  -1.461  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.197   0.809  -0.555  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.637  -0.029   1.556  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.133  -1.549   0.774  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.196  -1.539  -0.758  1.00  0.00           H  
HETATM   24  H13 UNL     1       5.331  -0.132  -1.284  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.892   2.187   1.088  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   11   11
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11
CONECT   11   25
END
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SMILES for HMDB0038183 (3-(4-Methyl-3-pentenyl)thiophene)

CC(C)=CCCC1=CSC=C1
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INCHI for HMDB0038183 (3-(4-Methyl-3-pentenyl)thiophene)

InChI=1S/C10H14S/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(4-Methylpent-3-enyl)thiopheneHMDB
Chemical FormulaC10H14S
Average Molecular Weight166.283
Monoisotopic Molecular Weight166.081621138
IUPAC Name3-(4-methylpent-3-en-1-yl)thiophene
Traditional Name3-(4-methylpent-3-en-1-yl)thiophene
CAS Registry Number62469-65-2
SMILES
CC(C)=CCCC1=CSC=C1
InChI Identifier
InChI=1S/C10H14S/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3
InChI KeyUAGFAMQTBLSQSU-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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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 IDFDB017422
KNApSAcK IDNot Available
Chemspider ID492107
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound566107
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .