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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:01:33 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039538

Secondary Accession Numbers

HMDB39538

Metabolite Identification

Common Name

(6Z,9Z)-6,9-Pentadecadien-2-one

Description

(6Z,9Z)-6,9-Pentadecadien-2-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol (6Z,9Z)-6,9-Pentadecadien-2-one has been detected, but not quantified in, several different foods, such as herbs and spices, black tea, fruits, green tea, and red tea. This could make (6Z,9Z)-6,9-pentadecadien-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (6Z,9Z)-6,9-Pentadecadien-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039538
     RDKit          3D
(6Z,9Z)-6,9-Pentadecadien-2-one
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.1534    0.5926    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -0.7420    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -0.5241    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    0.4377    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.5979    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.1484    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.5232   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -0.7672   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.5065   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -1.1162   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.9861   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510   -0.1024   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409   -0.4499    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    0.6137    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    0.4025    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049    1.6732    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    1.3476   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    0.5026   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308    0.9397    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164   -1.3698   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -1.2005    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.0686   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -1.4739    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -0.0131    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    1.4129    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    1.3883    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -0.3700    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    2.1390   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    1.0282   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -1.2914    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -1.4461   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    0.2275   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -1.8383   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -0.6695   -3.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -2.0153   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    0.9691   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883   -0.0063   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -1.4283    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -0.5096    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596   -0.3200    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288    0.0162    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346    1.3660    1.3376 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
M  END


  Mrv0541 05061311122D          

 16 15  0  0  0  0            999 V2000
   -0.1914    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039538

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C\CCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h7-8,10-11H,3-6,9,12-14H2,1-2H3/b8-7-,11-10+

> <INCHI_KEY>
PBWOSGBKOJCBNQ-QEFCTBRHSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.05726211266215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E,9Z)-pentadeca-6,9-dien-2-one

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
4.973227657000001

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.639785389158327

> <JCHEM_PKA_STRONGEST_BASIC>
-7.271110372083962

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
73.6659

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,9Z)-pentadeca-6,9-dien-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039538
     RDKit          3D
(6Z,9Z)-6,9-Pentadecadien-2-one
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.1534    0.5926    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -0.7420    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -0.5241    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    0.4377    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.5979    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.1484    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.5232   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -0.7672   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.5065   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -1.1162   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.9861   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510   -0.1024   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409   -0.4499    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    0.6137    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    0.4025    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049    1.6732    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    1.3476   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    0.5026   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308    0.9397    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164   -1.3698   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -1.2005    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.0686   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -1.4739    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -0.0131    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    1.4129    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    1.3883    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -0.3700    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    2.1390   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    1.0282   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -1.2914    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -1.4461   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    0.2275   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -1.8383   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -0.6695   -3.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -2.0153   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    0.9691   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883   -0.0063   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -1.4283    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -0.5096    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596   -0.3200    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288    0.0162    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346    1.3660    1.3376 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
M  END

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      -0.357   9.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.691   8.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.691   6.724   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.025   5.954   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.025   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.358   3.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   15                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    2   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0039538
HETATM    1  C1  UNL     1       6.153   0.593   0.159  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.463  -0.742   0.367  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.970  -0.524   0.356  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.576   0.438   1.479  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.045   0.598   1.389  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.797   1.148   0.041  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.066   0.523  -0.833  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.413  -0.767  -0.606  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.073  -0.507  -0.783  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.796  -1.116  -1.688  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.214  -0.986  -1.984  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.051  -0.102  -1.156  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.241  -0.450   0.274  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.117   0.614   0.866  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.558   0.403   1.113  1.00  0.00           C  
HETATM   16  O1  UNL     1      -4.605   1.673   1.143  1.00  0.00           O  
HETATM   17  H1  UNL     1       5.442   1.348  -0.187  1.00  0.00           H  
HETATM   18  H2  UNL     1       6.969   0.503  -0.603  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.631   0.940   1.080  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.716  -1.370  -0.501  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.784  -1.200   1.328  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.684  -0.069  -0.615  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.425  -1.474   0.494  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.868  -0.013   2.426  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.081   1.413   1.331  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.785   1.388   2.134  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.635  -0.370   1.616  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.270   2.139  -0.202  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.947   1.028  -1.814  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.605  -1.291   0.312  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.760  -1.446  -1.432  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.519   0.228  -0.144  1.00  0.00           H  
HETATM   33  H17 UNL     1      -1.204  -1.838  -2.309  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.399  -0.669  -3.065  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.685  -2.015  -1.975  1.00  0.00           H  
HETATM   36  H20 UNL     1      -3.675   0.969  -1.175  1.00  0.00           H  
HETATM   37  H21 UNL     1      -5.088  -0.006  -1.603  1.00  0.00           H  
HETATM   38  H22 UNL     1      -4.778  -1.428   0.409  1.00  0.00           H  
HETATM   39  H23 UNL     1      -3.358  -0.510   0.896  1.00  0.00           H  
HETATM   40  H24 UNL     1      -6.660  -0.320   1.950  1.00  0.00           H  
HETATM   41  H25 UNL     1      -7.029   0.016   0.176  1.00  0.00           H  
HETATM   42  H26 UNL     1      -7.035   1.366   1.338  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7    7   28
CONECT    7    8   29
CONECT    8    9   30   31
CONECT    9   10   10   32
CONECT   10   11   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   16   16
CONECT   15   40   41   42
END

HMDB0039538
     RDKit          3D
(6Z,9Z)-6,9-Pentadecadien-2-one
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.1534    0.5926    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -0.7420    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -0.5241    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    0.4377    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.5979    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.1484    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.5232   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -0.7672   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.5065   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -1.1162   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.9861   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510   -0.1024   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409   -0.4499    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    0.6137    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    0.4025    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049    1.6732    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    1.3476   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    0.5026   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308    0.9397    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164   -1.3698   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -1.2005    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.0686   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -1.4739    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -0.0131    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    1.4129    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    1.3883    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -0.3700    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    2.1390   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    1.0282   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -1.2914    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -1.4461   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    0.2275   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -1.8383   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -0.6695   -3.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -2.0153   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    0.9691   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883   -0.0063   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -1.4283    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -0.5096    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596   -0.3200    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288    0.0162    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346    1.3660    1.3376 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z,Z)-6,9-Pentadecadien-2-one	HMDB

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

(6E,9Z)-pentadeca-6,9-dien-2-one

Traditional Name

(6E,9Z)-pentadeca-6,9-dien-2-one

CAS Registry Number

78405-86-4

SMILES

CCCCC\C=C/C\C=C\CCCC(C)=O

InChI Identifier

InChI=1S/C15H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h7-8,10-11H,3-6,9,12-14H2,1-2H3/b8-7-,11-10+

InChI Key

PBWOSGBKOJCBNQ-QEFCTBRHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039538)

Cellular substructure

Membrane (HMDB: HMDB0039538)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039538)

Source

Exogenous

Food

Food (HMDB: HMDB0039538)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039538)

Not Available

Nutrient (HMDB: HMDB0039538)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.15 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00049 g/L	ALOGPS
logP	5.52	ALOGPS
logP	4.97	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	73.67 m³·mol⁻¹	ChemAxon
Polarizability	28.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	162.872	31661259
DarkChem	[M-H]-	162.147	31661259
DeepCCS	[M+H]+	162.733	30932474
DeepCCS	[M-H]-	158.851	30932474
DeepCCS	[M-2H]-	195.592	30932474
DeepCCS	[M+Na]+	171.548	30932474
AllCCS	[M+H]+	161.3	32859911
AllCCS	[M+H-H2O]+	157.8	32859911
AllCCS	[M+NH4]+	164.6	32859911
AllCCS	[M+Na]+	165.6	32859911
AllCCS	[M-H]-	163.5	32859911
AllCCS	[M+Na-2H]-	164.9	32859911
AllCCS	[M+HCOO]-	166.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6Z,9Z)-6,9-Pentadecadien-2-one	CCCCC\C=C/C\C=C\CCCC(C)=O	2092.5	Standard polar	33892256
(6Z,9Z)-6,9-Pentadecadien-2-one	CCCCC\C=C/C\C=C\CCCC(C)=O	1643.2	Standard non polar	33892256
(6Z,9Z)-6,9-Pentadecadien-2-one	CCCCC\C=C/C\C=C\CCCC(C)=O	1662.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(6Z,9Z)-6,9-Pentadecadien-2-one,1TMS,isomer #1	CCCCC/C=C\C/C=C/CCC=C(C)O[Si](C)(C)C	1824.6	Semi standard non polar	33892256
(6Z,9Z)-6,9-Pentadecadien-2-one,1TMS,isomer #1	CCCCC/C=C\C/C=C/CCC=C(C)O[Si](C)(C)C	1795.1	Standard non polar	33892256
(6Z,9Z)-6,9-Pentadecadien-2-one,1TMS,isomer #2	C=C(CCC/C=C/C/C=C\CCCCC)O[Si](C)(C)C	1799.5	Semi standard non polar	33892256
(6Z,9Z)-6,9-Pentadecadien-2-one,1TMS,isomer #2	C=C(CCC/C=C/C/C=C\CCCCC)O[Si](C)(C)C	1792.4	Standard non polar	33892256
(6Z,9Z)-6,9-Pentadecadien-2-one,1TBDMS,isomer #1	CCCCC/C=C\C/C=C/CCC=C(C)O[Si](C)(C)C(C)(C)C	2065.7	Semi standard non polar	33892256
(6Z,9Z)-6,9-Pentadecadien-2-one,1TBDMS,isomer #1	CCCCC/C=C\C/C=C/CCC=C(C)O[Si](C)(C)C(C)(C)C	1988.5	Standard non polar	33892256
(6Z,9Z)-6,9-Pentadecadien-2-one,1TBDMS,isomer #2	C=C(CCC/C=C/C/C=C\CCCCC)O[Si](C)(C)C(C)(C)C	2039.4	Semi standard non polar	33892256
(6Z,9Z)-6,9-Pentadecadien-2-one,1TBDMS,isomer #2	C=C(CCC/C=C/C/C=C\CCCCC)O[Si](C)(C)C(C)(C)C	1979.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-c110be4ffb63e1f15691	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one 10V, Positive-QTOF	splash10-05fr-0190000000-2f4c6bf3d3e41c163642	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one 20V, Positive-QTOF	splash10-060r-9850000000-061b2d725f71e5221f23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one 40V, Positive-QTOF	splash10-0k96-9300000000-7550072f936f171832f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one 10V, Negative-QTOF	splash10-00di-0090000000-cdd7f0195f1c9bb573eb	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one 20V, Negative-QTOF	splash10-00di-2290000000-1d90132c04d1f80a5ff5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one 40V, Negative-QTOF	splash10-0a4i-9210000000-d26bc6936e9dcac2e3c3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one 10V, Positive-QTOF	splash10-0560-9310000000-b39772ea321aba62448f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one 20V, Positive-QTOF	splash10-0apj-9100000000-7843b1fd52f6cf6fa2d5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one 40V, Positive-QTOF	splash10-069v-9000000000-e0aea2c5dc24f9dbc007	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one 20V, Negative-QTOF	splash10-00di-2090000000-39198e7f0d8fea31736e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6Z,9Z)-6,9-Pentadecadien-2-one 40V, Negative-QTOF	splash10-052f-9200000000-18111c8e781fd65a4758	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019154

KNApSAcK ID

Not Available

Chemspider ID

30777353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752671

PDB ID

Not Available

ChEBI ID

172314

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878181

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (6Z,9Z)-6,9-Pentadecadien-2-one (HMDB0039538)

MOL for HMDB0039538 ((6Z,9Z)-6,9-Pentadecadien-2-one)

3D MOL for HMDB0039538 ((6Z,9Z)-6,9-Pentadecadien-2-one)

3D SDF for HMDB0039538 ((6Z,9Z)-6,9-Pentadecadien-2-one)

3D-SDF for HMDB0039538 ((6Z,9Z)-6,9-Pentadecadien-2-one)

PDB for HMDB0039538 ((6Z,9Z)-6,9-Pentadecadien-2-one)

3D PDB for HMDB0039538 ((6Z,9Z)-6,9-Pentadecadien-2-one)

SMILES for HMDB0039538 ((6Z,9Z)-6,9-Pentadecadien-2-one)

INCHI for HMDB0039538 ((6Z,9Z)-6,9-Pentadecadien-2-one)

Structure for HMDB0039538 ((6Z,9Z)-6,9-Pentadecadien-2-one)

3D Structure for HMDB0039538 ((6Z,9Z)-6,9-Pentadecadien-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra