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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:25:24 UTC

Update Date

2023-02-21 17:27:16 UTC

HMDB ID

HMDB0039884

Secondary Accession Numbers

HMDB39884

Metabolite Identification

Common Name

2-Cyclotetradecen-1-one

Description

2-Cyclotetradecen-1-one 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-Cyclotetradecen-1-one.

Structure

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

HMDB0039884
     RDKit          3D
2-Cyclotetradecen-1-one
 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.6135   -2.8865   -1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -2.0612   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -1.8720   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -2.0302   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -2.4415    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -1.4621    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -0.7477    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    0.5505   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.5968    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    2.5150    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    2.3920    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    2.2402   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    1.0230    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.2054    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -1.4105   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -1.5624   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -1.8543   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -2.6318    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -3.4279    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -0.7734    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -2.0320    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -0.4884    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.3689   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.4431   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    0.9573   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.1776    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.2477    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    2.1894   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    3.5799    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    3.2187    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    1.4635    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    2.1658   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    3.1379   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    1.2183    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    0.8445   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.3087    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -0.0605   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -2.1728    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -1.1628   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv0541 05061311272D          

 15 15  0  0  0  0            999 V2000
    1.7862   -1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    2.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039884

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCCCCCCCCC\C=C\1

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O/c15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-14/h10,12H,1-9,11,13H2/b12-10+

> <INCHI_KEY>
RYRDADIPPFMIQM-ZRDIBKRKSA-N

> <FORMULA>
C14H24O

> <MOLECULAR_WEIGHT>
208.3398

> <EXACT_MASS>
208.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.949130196891776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-cyclotetradec-2-en-1-one

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
5.042567074333334

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.633953961836006

> <JCHEM_PKA_STRONGEST_BASIC>
-4.644581497029104

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.14869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-cyclotetradec-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039884
     RDKit          3D
2-Cyclotetradecen-1-one
 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.6135   -2.8865   -1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -2.0612   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -1.8720   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -2.0302   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -2.4415    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -1.4621    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -0.7477    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    0.5505   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.5968    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    2.5150    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    2.3920    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    2.2402   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    1.0230    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.2054    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -1.4105   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -1.5624   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -1.8543   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -2.6318    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -3.4279    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -0.7734    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -2.0320    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -0.4884    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.3689   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.4431   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    0.9573   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.1776    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.2477    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    2.1894   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    3.5799    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    3.2187    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    1.4635    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    2.1658   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    3.1379   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    1.2183    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    0.8445   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.3087    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -0.0605   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -2.1728    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -1.1628   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  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       3.334  -3.161   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.814  -2.734   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.225  -2.093   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -1.239   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.745  -2.521   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.663  -0.812   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.365  -1.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.033   0.683   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.005   0.042   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.923   1.751   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.485   0.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.444   1.323   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.855   1.964   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.334   2.391   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.704   3.886   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0039884
HETATM    1  O1  UNL     1      -2.613  -2.887  -1.890  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.852  -2.061  -1.275  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.529  -1.872  -1.835  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.621  -2.030  -1.216  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.805  -2.442   0.202  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.617  -1.462   0.988  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.680  -0.748   0.224  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.241   0.550  -0.385  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.861   1.597   0.625  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.800   2.515   0.017  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.508   2.392   0.783  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.695   2.240  -0.119  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.547   1.023   0.236  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.672  -0.205   0.377  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.420  -1.410  -0.081  1.00  0.00           C  
HETATM   16  H1  UNL     1      -0.472  -1.562  -2.907  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.563  -1.854  -1.756  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.131  -2.632   0.734  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.365  -3.428   0.242  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.918  -0.773   1.507  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.120  -2.032   1.817  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.550  -0.488   0.899  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.133  -1.369  -0.573  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.412   0.443  -1.110  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.140   0.957  -0.932  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.504   1.178   1.588  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.738   2.248   0.900  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.578   2.189  -1.021  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.130   3.580   0.049  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.625   3.219   1.517  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.431   1.464   1.387  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.384   2.166  -1.184  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.348   3.138  -0.048  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.104   1.218   1.171  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.252   0.844  -0.595  1.00  0.00           H  
HETATM   36  H21 UNL     1      -1.435  -0.309   1.447  1.00  0.00           H  
HETATM   37  H22 UNL     1      -0.775  -0.060  -0.266  1.00  0.00           H  
HETATM   38  H23 UNL     1      -2.463  -2.173   0.738  1.00  0.00           H  
HETATM   39  H24 UNL     1      -3.516  -1.163  -0.256  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   38   39
END

HMDB0039884
     RDKit          3D
2-Cyclotetradecen-1-one
 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.6135   -2.8865   -1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -2.0612   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -1.8720   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -2.0302   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -2.4415    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -1.4621    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -0.7477    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    0.5505   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.5968    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    2.5150    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    2.3920    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    2.2402   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    1.0230    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.2054    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -1.4105   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -1.5624   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -1.8543   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -2.6318    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -3.4279    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -0.7734    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -2.0320    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -0.4884    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.3689   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.4431   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    0.9573   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.1776    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.2477    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    2.1894   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    3.5799    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    3.2187    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    1.4635    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    2.1658   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    3.1379   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    1.2183    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    0.8445   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.3087    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -0.0605   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -2.1728    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -1.1628   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyclotetradec-2-en-1-one	HMDB

Chemical Formula

C₁₄H₂₄O

Average Molecular Weight

208.3398

Monoisotopic Molecular Weight

208.18271539

IUPAC Name

(2E)-cyclotetradec-2-en-1-one

Traditional Name

(2E)-cyclotetradec-2-en-1-one

CAS Registry Number

55395-12-5

SMILES

O=C1CCCCCCCCCCC\C=C\1

InChI Identifier

InChI=1S/C14H24O/c15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-14/h10,12H,1-9,11,13H2/b12-10+

InChI Key

RYRDADIPPFMIQM-ZRDIBKRKSA-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039884)
Cell membrane (HMDB: HMDB0039884)

Source

Exogenous

Food

Food (HMDB: HMDB0039884)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039884)

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	1.65 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	0.0012 g/L	ALOGPS
logP	5.14	ALOGPS
logP	5.04	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	19.63	ChemAxon
pKa (Strongest Basic)	-4.6	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	0	ChemAxon
Refractivity	66.15 m³·mol⁻¹	ChemAxon
Polarizability	25.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	161.268	30932474
DeepCCS	[M-H]-	157.821	30932474
DeepCCS	[M-2H]-	195.016	30932474
DeepCCS	[M+Na]+	170.61	30932474
AllCCS	[M+H]+	150.1	32859911
AllCCS	[M+H-H2O]+	146.1	32859911
AllCCS	[M+NH4]+	153.9	32859911
AllCCS	[M+Na]+	154.9	32859911
AllCCS	[M-H]-	156.0	32859911
AllCCS	[M+Na-2H]-	156.7	32859911
AllCCS	[M+HCOO]-	157.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Cyclotetradecen-1-one	O=C1CCCCCCCCCCC\C=C\1	2352.3	Standard polar	33892256
2-Cyclotetradecen-1-one	O=C1CCCCCCCCCCC\C=C\1	1668.7	Standard non polar	33892256
2-Cyclotetradecen-1-one	O=C1CCCCCCCCCCC\C=C\1	1730.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Cyclotetradecen-1-one,1TMS,isomer #1	C[Si](C)(C)OC1=CCCCCCCCCCC/C=C/1	1893.8	Semi standard non polar	33892256
2-Cyclotetradecen-1-one,1TMS,isomer #1	C[Si](C)(C)OC1=CCCCCCCCCCC/C=C/1	1792.3	Standard non polar	33892256
2-Cyclotetradecen-1-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCCCCCCCCC/C=C/1	2127.4	Semi standard non polar	33892256
2-Cyclotetradecen-1-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCCCCCCCCC/C=C/1	1948.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclotetradecen-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0190000000-bc2683b14cf8acef6f4b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclotetradecen-1-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 - 2-Cyclotetradecen-1-one 10V, Positive-QTOF	splash10-0a4i-0290000000-6b73156dfb5673881893	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclotetradecen-1-one 20V, Positive-QTOF	splash10-0a4i-2930000000-b0d4f885b56d8704debb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclotetradecen-1-one 40V, Positive-QTOF	splash10-100i-2900000000-bab3640b172f1c3936eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclotetradecen-1-one 10V, Negative-QTOF	splash10-0a4i-0090000000-9e139c1c984cce1ef373	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclotetradecen-1-one 20V, Negative-QTOF	splash10-0a4i-0290000000-79f2de671cf71488c18c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclotetradecen-1-one 40V, Negative-QTOF	splash10-004i-2900000000-7e0aab5122c3c435d0f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclotetradecen-1-one 10V, Positive-QTOF	splash10-0a4i-0090000000-26405045a0ca9e0d2251	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclotetradecen-1-one 20V, Positive-QTOF	splash10-052f-0980000000-70433a108cf380e8b321	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclotetradecen-1-one 40V, Positive-QTOF	splash10-000f-0900000000-bf7189868f92cd82f0cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclotetradecen-1-one 10V, Negative-QTOF	splash10-0a4i-0090000000-1152d7b3ea8c84313b69	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclotetradecen-1-one 20V, Negative-QTOF	splash10-0a4i-0090000000-1152d7b3ea8c84313b69	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cyclotetradecen-1-one 40V, Negative-QTOF	splash10-0a4i-0090000000-f6bdaff6e3a4f723d74b	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB019543

KNApSAcK ID

Not Available

Chemspider ID

4896289

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6365540

PDB ID

Not Available

ChEBI ID

171805

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1880721

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 2-Cyclotetradecen-1-one (HMDB0039884)

MOL for HMDB0039884 (2-Cyclotetradecen-1-one)

3D MOL for HMDB0039884 (2-Cyclotetradecen-1-one)

3D SDF for HMDB0039884 (2-Cyclotetradecen-1-one)

3D-SDF for HMDB0039884 (2-Cyclotetradecen-1-one)

PDB for HMDB0039884 (2-Cyclotetradecen-1-one)

3D PDB for HMDB0039884 (2-Cyclotetradecen-1-one)

SMILES for HMDB0039884 (2-Cyclotetradecen-1-one)

INCHI for HMDB0039884 (2-Cyclotetradecen-1-one)

Structure for HMDB0039884 (2-Cyclotetradecen-1-one)

3D Structure for HMDB0039884 (2-Cyclotetradecen-1-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra