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Showing metabocard for 2-Pentylthiophene (HMDB0040240)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 01:46:34 UTC
Update Date2023-02-21 17:28:01 UTC
HMDB IDHMDB0040240
Secondary Accession Numbers
  • HMDB40240
Metabolite Identification
Common Name2-Pentylthiophene
Description2-Pentylthiophene is a member of thiophenes. 2-Pentylthiophene 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-Pentylthiophene is possibly neutral. 2-Pentylthiophene is a sweet, cranberry, and fatty tasting compound. 2-Pentylthiophene has been detected, but not quantified, in herbs and spices and mushrooms. 2-Pentylthiophene has been found to be associated with several diseases such as pervasive developmental disorder not otherwise specified and autism in humans. 2-pentylthiophene has also been linked to the inborn metabolic disorder celiac disease.
Structure
Data?1677000481
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040240 (2-Pentylthiophene)

  Mrv1652305261923552D          

 10 10  0  0  0  0            999 V2000
   -1.3721    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.6349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040240 (2-Pentylthiophene)

HMDB0040240
     RDKit          3D
2-Pentylthiophene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.7995    0.8166   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -0.6421   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -1.3606    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334   -0.7479    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -0.7494   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.1197   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    1.1976   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.5439    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    0.5391    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -0.8438    0.4000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    1.3844   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.9087    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    1.2381   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.6279   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -1.1178   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -2.4008    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -1.3196    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -1.2076    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    0.3363    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -1.7865   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.2104   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    1.9494   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    2.5847    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    0.6351    0.8065 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
M  END
Download

3D SDF for HMDB0040240 (2-Pentylthiophene)

  Mrv1652305261923552D          

 10 10  0  0  0  0            999 V2000
   -1.3721    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.6349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040240

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3

> <INCHI_KEY>
NOYVOSGVFSEKPR-UHFFFAOYSA-N

> <FORMULA>
C9H14S

> <MOLECULAR_WEIGHT>
154.272

> <EXACT_MASS>
154.081621138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.761520225412518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-pentylthiophene

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.177823238333333

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.5471

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040240 (2-Pentylthiophene)

HMDB0040240
     RDKit          3D
2-Pentylthiophene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.7995    0.8166   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -0.6421   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -1.3606    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334   -0.7479    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -0.7494   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.1197   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    1.1976   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.5439    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    0.5391    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -0.8438    0.4000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    1.3844   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.9087    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    1.2381   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.6279   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -1.1178   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -2.4008    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -1.3196    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -1.2076    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    0.3363    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -1.7865   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.2104   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    1.9494   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    2.5847    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    0.6351    0.8065 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
M  END
Download

PDB for HMDB0040240 (2-Pentylthiophene)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.561   1.185   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.101   1.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.578  -0.280   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -3.333  -1.185   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -2.092  -0.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.758  -1.049   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.576  -0.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.910  -1.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.244  -0.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.578  -1.049   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0040240 (2-Pentylthiophene)

COMPND    HMDB0040240
HETATM    1  C1  UNL     1      -2.800   0.817  -0.201  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.549  -0.642  -0.586  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.770  -1.361   0.485  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.433  -0.748   0.745  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.446  -0.749  -0.488  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.783  -0.120  -0.168  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.123   1.198  -0.274  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.381   1.544   0.066  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.209   0.539   0.489  1.00  0.00           C  
HETATM   10  S1  UNL     1       3.218  -0.844   0.400  1.00  0.00           S  
HETATM   11  H1  UNL     1      -1.851   1.384  -0.241  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.260   0.909   0.792  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.461   1.238  -0.970  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.036  -0.628  -1.565  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.534  -1.118  -0.758  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.634  -2.401   0.150  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.358  -1.320   1.417  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.084  -1.208   1.605  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.603   0.336   0.999  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.661  -1.787  -0.811  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.060  -0.210  -1.295  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.388   1.949  -0.627  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.790   2.585   0.027  1.00  0.00           H  
HETATM   24  H14 UNL     1       5.266   0.635   0.806  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7   10
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
END
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SMILES for HMDB0040240 (2-Pentylthiophene)

CCCCCC1=CC=CS1
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INCHI for HMDB0040240 (2-Pentylthiophene)

InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-MethylbutylthiopheneHMDB
2-N-AmylthiopheneHMDB
2-N-PentylthiopheneHMDB
2-Pentyl-thiopheneHMDB
Chemical FormulaC9H14S
Average Molecular Weight154.272
Monoisotopic Molecular Weight154.081621138
IUPAC Name2-pentylthiophene
Traditional Name2-pentylthiophene
CAS Registry Number4861-58-9
SMILES
CCCCCC1=CC=CS1
InChI Identifier
InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
InChI KeyNOYVOSGVFSEKPR-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point96.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility14.71 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.282 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothCeliac disease details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Celiac disease
  1. Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019955
KNApSAcK IDNot Available
Chemspider ID19749
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20995
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1048891
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.. .