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Showing metabocard for 2-Hexylidenecyclopentanone (HMDB0031728)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:04 UTC
Update Date2023-02-21 17:21:15 UTC
HMDB IDHMDB0031728
Secondary Accession Numbers
  • HMDB31728
Metabolite Identification
Common Name2-Hexylidenecyclopentanone
Description2-Hexylidenecyclopentanone, also known as fema 2573, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review very few articles have been published on 2-Hexylidenecyclopentanone.
Structure
Data?1677000075
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031728 (2-Hexylidenecyclopentanone)

  Mrv0541 05061306062D          

 12 12  0  0  0  0            999 V2000
    2.3156    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081    1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.4689    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
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
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3D MOL for HMDB0031728 (2-Hexylidenecyclopentanone)

HMDB0031728
     RDKit          3D
2-Hexylidenecyclopentanone
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.4124    0.6226    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -0.2478    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.6165    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.6245   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    0.1972   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -0.6712   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.3208    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -1.0971    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -0.3310    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.6148   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.9352   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    2.0332   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    0.7468    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    0.1674   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    1.6282   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    0.3539    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.1201    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.1677   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.2563    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.2983    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    1.1805   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    0.9832   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -0.5023   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -1.6312    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -1.1177    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.1399    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    0.1958    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -1.0048    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.5582   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    0.0849   -1.3874 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11  7  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
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END
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3D SDF for HMDB0031728 (2-Hexylidenecyclopentanone)

  Mrv0541 05061306062D          

 12 12  0  0  0  0            999 V2000
    2.3156    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081    1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.4689    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
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031728

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C1\CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h7H,2-6,8-9H2,1H3/b10-7-

> <INCHI_KEY>
WZPGQHVPSKTELT-YFHOEESVSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.26

> <EXACT_MASS>
166.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.58482749139791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-hexylidenecyclopentan-1-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.659842903666666

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.716517483642035

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
52.1018

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-hexylidenecyclopentan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031728 (2-Hexylidenecyclopentanone)

HMDB0031728
     RDKit          3D
2-Hexylidenecyclopentanone
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.4124    0.6226    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -0.2478    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.6165    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.6245   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    0.1972   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -0.6712   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.3208    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -1.0971    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -0.3310    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.6148   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.9352   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    2.0332   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    0.7468    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    0.1674   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    1.6282   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    0.3539    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.1201    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.1677   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.2563    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.2983    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    1.1805   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    0.9832   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -0.5023   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -1.6312    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -1.1177    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.1399    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    0.1958    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -1.0048    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.5582   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    0.0849   -1.3874 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11  7  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
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END
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PDB for HMDB0031728 (2-Hexylidenecyclopentanone)

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       4.322   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.656   4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.323   4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.657   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.762   2.919   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.991   4.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.731   4.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.992   1.586   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.324   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.486   1.906   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.341   0.875   0.000  0.00  0.00           O+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   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0031728 (2-Hexylidenecyclopentanone)

COMPND    HMDB0031728
HETATM    1  C1  UNL     1      -4.412   0.623   0.027  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.536  -0.248   0.905  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.281  -0.617   0.129  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.516   0.624  -0.265  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.285   0.197  -1.029  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.599  -0.671  -0.222  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.828  -0.321   0.079  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.833  -1.097   0.885  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.112  -0.331   0.708  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.939   0.615  -0.444  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.469   0.935  -0.316  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.893   2.033  -0.502  1.00  0.00           O  
HETATM   13  H1  UNL     1      -5.389   0.747   0.561  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.544   0.167  -0.981  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.925   1.628  -0.054  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.203   0.354   1.776  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.095  -1.120   1.235  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.546  -1.168  -0.775  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.661  -1.256   0.794  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.308   1.298   0.569  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.164   1.180  -0.990  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.206   0.983  -1.597  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.685  -0.502  -1.838  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.235  -1.631   0.139  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.506  -1.118   1.956  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.908  -2.140   0.557  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.413   0.196   1.637  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.969  -1.005   0.458  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.507   1.558  -0.336  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.133   0.085  -1.387  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   24
CONECT    7    8   11
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   12
END
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SMILES for HMDB0031728 (2-Hexylidenecyclopentanone)

CCCCC\C=C1\CCCC1=O
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INCHI for HMDB0031728 (2-Hexylidenecyclopentanone)

InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h7H,2-6,8-9H2,1H3/b10-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Pentylidene-cyclopentanoneHMDB
2-Pentylidenecyclopentan-1-oneHMDB
FEMA 2573HMDB
Pentylidene-2-cyclopentanoneHMDB
Chemical FormulaC11H18O
Average Molecular Weight166.26
Monoisotopic Molecular Weight166.135765198
IUPAC Name(2Z)-2-hexylidenecyclopentan-1-one
Traditional Name(2Z)-2-hexylidenecyclopentan-1-one
CAS Registry Number17373-89-6
SMILES
CCCCC\C=C1\CCCC1=O
InChI Identifier
InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h7H,2-6,8-9H2,1H3/b10-7-
InChI KeyWZPGQHVPSKTELT-YFHOEESVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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 PointNot AvailableNot Available
Boiling Point257.00 to 258.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility43.35 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.996 (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 IDFDB008391
KNApSAcK IDNot Available
Chemspider ID21258145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6153869
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007801
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.. .