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Showing metabocard for 6-Pentyl-2H-pyran-2-one (HMDB0031085)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:52 UTC
Update Date2023-02-21 17:19:53 UTC
HMDB IDHMDB0031085
Secondary Accession Numbers
  • HMDB31085
Metabolite Identification
Common Name6-Pentyl-2H-pyran-2-one
Description6-Pentyl-2H-pyran-2-one, also known as 6-pentylpyrone, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 6-Pentyl-2H-pyran-2-one is an almond, coconut, and creamy tasting compound. 6-Pentyl-2H-pyran-2-one has been detected, but not quantified in, fruits. This could make 6-pentyl-2H-pyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Pentyl-2H-pyran-2-one.
Structure
Data?1676999993
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031085 (6-Pentyl-2H-pyran-2-one)

  Mrv0541 05061305422D          

 12 12  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031085 (6-Pentyl-2H-pyran-2-one)

HMDB0031085
     RDKit          3D
6-Pentyl-2H-pyran-2-one
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.0150   -0.4833   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.9022   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.8872    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    0.1267    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    0.7621    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    0.1559    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -0.9493    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -1.5363    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -0.9485    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    0.1670   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    0.6699   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    0.6728   -0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.1211   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -0.9262   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -0.3404   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    1.4038   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    1.5282   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    0.4306    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    1.9243    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -0.9242    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.0898    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    1.8540    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    0.7693   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.3615    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -2.4063    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848   -1.3470   -0.0072 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 11  2  0
 10 12  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
M  END
Download

3D SDF for HMDB0031085 (6-Pentyl-2H-pyran-2-one)

  Mrv0541 05061305422D          

 12 12  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031085

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CC=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3

> <INCHI_KEY>
MAUFTTLGOUBZNA-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.932387793926644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-pentyl-2H-pyran-2-one

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.8043236053333334

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.923577591138799

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.2416

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-pentylpyran-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031085 (6-Pentyl-2H-pyran-2-one)

HMDB0031085
     RDKit          3D
6-Pentyl-2H-pyran-2-one
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.0150   -0.4833   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.9022   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.8872    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    0.1267    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    0.7621    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    0.1559    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -0.9493    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -1.5363    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -0.9485    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    0.1670   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    0.6699   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    0.6728   -0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.1211   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -0.9262   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -0.3404   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    1.4038   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    1.5282   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    0.4306    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    1.9243    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -0.9242    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.0898    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    1.8540    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    0.7693   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.3615    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -2.4063    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848   -1.3470   -0.0072 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 11  2  0
 10 12  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
M  END
Download

PDB for HMDB0031085 (6-Pentyl-2H-pyran-2-one)

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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    5   10                                                       
CONECT    9    6    7   12                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0031085 (6-Pentyl-2H-pyran-2-one)

COMPND    HMDB0031085
HETATM    1  C1  UNL     1       3.015  -0.483  -0.779  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.720   0.902  -0.252  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.130   0.887   1.127  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.821   0.127   1.196  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.164   0.762   0.286  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.479   0.156   0.230  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.806  -0.949   0.978  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.056  -1.536   0.934  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.977  -0.948   0.088  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.607   0.167  -0.650  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.478   0.670  -1.408  1.00  0.00           O  
HETATM   12  O2  UNL     1      -2.392   0.673  -0.556  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.135  -1.121  -0.868  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.828  -0.926  -0.186  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.426  -0.340  -1.812  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.727   1.404  -0.149  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.146   1.528  -0.935  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.891   0.431   1.805  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.987   1.924   1.448  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.970  -0.924   0.870  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.529   0.090   2.254  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.288   1.854   0.548  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.265   0.769  -0.739  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.066  -1.361   1.610  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.294  -2.406   1.531  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.985  -1.347  -0.007  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    7   12
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10   26
CONECT   10   11   11   12
END
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SMILES for HMDB0031085 (6-Pentyl-2H-pyran-2-one)

CCCCCC1=CC=CC(=O)O1
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INCHI for HMDB0031085 (6-Pentyl-2H-pyran-2-one)

InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name6-pentyl-2H-pyran-2-one
Traditional Name6-pentylpyran-2-one
CAS Registry Number27593-23-3
SMILES
CCCCCC1=CC=CC(=O)O1
InChI Identifier
InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
InChI KeyMAUFTTLGOUBZNA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentPyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point285.00 to 286.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility742.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.808 (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 IDFDB003090
KNApSAcK IDC00035961
Chemspider ID31302
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound33960
PDB IDNot Available
ChEBI ID66729
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005401
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.. .