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Showing metabocard for 2-Pentylthiazole (HMDB0040035)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:34:55 UTC
Update Date2023-02-21 17:27:27 UTC
HMDB IDHMDB0040035
Secondary Accession Numbers
  • HMDB40035
Metabolite Identification
Common Name2-Pentylthiazole
Description2-Pentylthiazole belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 2-Pentylthiazole has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make 2-pentylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Pentylthiazole.
Structure
Data?1677000447
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040035 (2-Pentylthiazole)

  Mrv0541 05061311352D          

 10 10  0  0  0  0            999 V2000
    0.6725    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    2.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    4.0537    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  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0040035 (2-Pentylthiazole)

HMDB0040035
     RDKit          3D
2-Pentylthiazole
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.9825    0.0621   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    0.0636    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    0.1459   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    0.1427    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    0.2250   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.2147   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -0.8194   -0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -0.6357    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.6548    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    1.5315    0.2320 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087   -0.7310    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    1.0682    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -0.1850   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.8719    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -0.8889    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -0.7667   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.0227   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    1.0266    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -0.7636    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -0.6797   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    1.1619   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -1.4745    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994    0.9771    1.3937 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
  8 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0040035 (2-Pentylthiazole)

  Mrv0541 05061311352D          

 10 10  0  0  0  0            999 V2000
    0.6725    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    2.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    4.0537    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  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040035

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NS/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3

> <INCHI_KEY>
QFYWDJHDOCZKRF-UHFFFAOYSA-N

> <FORMULA>
C8H13NS

> <MOLECULAR_WEIGHT>
155.261

> <EXACT_MASS>
155.076870111

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.200226698351734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-pentyl-1,3-thiazole

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.7893451689999997

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.44837850501726

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
44.137

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040035 (2-Pentylthiazole)

HMDB0040035
     RDKit          3D
2-Pentylthiazole
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.9825    0.0621   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    0.0636    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    0.1459   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    0.1427    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    0.2250   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.2147   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -0.8194   -0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -0.6357    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.6548    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    1.5315    0.2320 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087   -0.7310    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    1.0682    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -0.1850   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.8719    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -0.8889    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -0.7667   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.0227   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    1.0266    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -0.7636    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -0.6797   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    1.1619   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -1.4745    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994    0.9771    1.3937 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
  8 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0040035 (2-Pentylthiazole)

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       1.255   5.265   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.589   6.035   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.923   5.265   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.256   6.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.590   5.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.361   6.553   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.591   7.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.924   6.035   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.331   5.409   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0       8.085   7.567   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    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    5    9   10                                                  
CONECT    9    6    8                                                       
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0040035 (2-Pentylthiazole)

COMPND    HMDB0040035
HETATM    1  C1  UNL     1      -3.983   0.062  -0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.583   0.064   0.515  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.556   0.146  -0.586  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.165   0.143   0.023  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.898   0.225  -1.063  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.232   0.215  -0.350  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.984  -0.819  -0.017  1.00  0.00           N  
HETATM    8  C7  UNL     1       4.108  -0.636   0.596  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.477   0.655   0.879  1.00  0.00           C  
HETATM   10  S1  UNL     1       3.158   1.531   0.232  1.00  0.00           S  
HETATM   11  H1  UNL     1      -4.609  -0.731   0.489  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.422   1.068   0.138  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.012  -0.185  -1.096  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.424   0.872   1.274  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.429  -0.889   1.079  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.694  -0.767  -1.220  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.703   1.023  -1.221  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.105   1.027   0.691  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.023  -0.764   0.644  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.873  -0.680  -1.675  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.807   1.162  -1.611  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.771  -1.475   0.895  1.00  0.00           H  
HETATM   23  H13 UNL     1       5.399   0.977   1.394  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
CONECT    8    9    9   22
CONECT    9   10   23
END
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SMILES for HMDB0040035 (2-Pentylthiazole)

CCCCCC1=NC=CS1
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INCHI for HMDB0040035 (2-Pentylthiazole)

InChI=1S/C8H13NS/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-ButylthiazoleHMDB
Chemical FormulaC8H13NS
Average Molecular Weight155.261
Monoisotopic Molecular Weight155.076870111
IUPAC Name2-pentyl-1,3-thiazole
Traditional Name2-pentyl-1,3-thiazole
CAS Registry Number37645-62-8
SMILES
CCCCCC1=NC=CS1
InChI Identifier
InChI=1S/C8H13NS/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3
InChI KeyQFYWDJHDOCZKRF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentThiazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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 Point210.00 to 211.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility73.07 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.082 (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 IDFDB019721
KNApSAcK IDNot Available
Chemspider ID14575386
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22150015
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1576801
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.. .