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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:46:08 UTC

Update Date

2022-03-07 02:55:22 UTC

HMDB ID

HMDB0037517

Secondary Accession Numbers

HMDB37517

Metabolite Identification

Common Name

2-Tetradecylcyclobutanone

Description

2-Tetradecylcyclobutanone 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-Tetradecylcyclobutanone.

Structure

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

HMDB0037517
     RDKit          3D
2-Tetradecylcyclobutanone
 53 53  0  0  0  0  0  0  0  0999 V2000
    7.5685    1.6211    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    1.5191    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    0.4504    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154    0.8347   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -0.2045   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.3953   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -1.4546   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -1.7674   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.5301   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.7356    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -1.7667   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -2.0276    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   -0.7930    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -0.2758   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069    0.9658   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763    0.7985   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490    2.2030    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930    1.9234    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    2.3417    0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354    0.6341   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    2.4307   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517    1.8903    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    2.4991    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    1.1927    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    0.4478    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -0.5169    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    1.0499   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    1.8006   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    0.1688   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -1.1506   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.7618    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.5879   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -2.3821   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -1.1498   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -2.5717   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -2.1100    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    0.2089    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.1118   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -1.0730    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    0.2482    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -1.4832   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -2.7401   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207   -2.3945    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -2.8129   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.0575    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -1.1012    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    0.0143   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833   -1.0648   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925    1.4947   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513    0.0952    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7167    0.7524   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0205    2.9453   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268    2.3142    1.4266 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  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 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
M  END


  Mrv0541 05061309502D          

 19 19  0  0  0  0            999 V2000
   -3.5169   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    9.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961   10.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   10.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868   11.6137    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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  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
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037517

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC1CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h17H,2-16H2,1H3

> <INCHI_KEY>
HTZLOIBLMXPDGR-UHFFFAOYSA-N

> <FORMULA>
C18H34O

> <MOLECULAR_WEIGHT>
266.462

> <EXACT_MASS>
266.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.651502730563685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tetradecylcyclobutan-1-one

> <ALOGPS_LOGP>
7.60

> <JCHEM_LOGP>
6.921435857999999

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.519005898987988

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4117646409786015

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
83.43289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tetradecylcyclobutan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037517
     RDKit          3D
2-Tetradecylcyclobutanone
 53 53  0  0  0  0  0  0  0  0999 V2000
    7.5685    1.6211    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    1.5191    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    0.4504    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154    0.8347   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -0.2045   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.3953   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -1.4546   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -1.7674   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.5301   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.7356    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -1.7667   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -2.0276    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   -0.7930    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -0.2758   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069    0.9658   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763    0.7985   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490    2.2030    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930    1.9234    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    2.3417    0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354    0.6341   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    2.4307   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517    1.8903    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    2.4991    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    1.1927    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    0.4478    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -0.5169    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    1.0499   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    1.8006   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    0.1688   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -1.1506   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.7618    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.5879   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -2.3821   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -1.1498   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -2.5717   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -2.1100    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    0.2089    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.1118   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -1.0730    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    0.2482    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -1.4832   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -2.7401   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207   -2.3945    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -2.8129   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.0575    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -1.1012    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    0.0143   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833   -1.0648   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925    1.4947   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513    0.0952    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7167    0.7524   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0205    2.9453   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268    2.3142    1.4266 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  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 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  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      -6.565  18.858   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.231  18.088   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.897  18.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.564  18.088   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.230  18.858   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.104  18.088   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.437  18.858   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.771  18.088   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.105  18.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.438  18.088   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.772  18.858   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.106  18.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.439  18.858   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.773  18.088   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.594  18.459   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.993  19.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.107  18.858   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.505  20.345   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.735  21.679   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    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   17                                                       
CONECT   15   16   17                                                       
CONECT   16   15   18                                                       
CONECT   17   14   15   18                                                  
CONECT   18   16   17   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0037517
HETATM    1  C1  UNL     1       7.569   1.621   0.471  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.385   1.519   1.396  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.465   0.450   0.824  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.015   0.835  -0.559  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.115  -0.204  -1.137  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.883  -0.395  -0.295  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.048  -1.455  -0.965  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.765  -1.767  -0.233  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.063  -0.530  -0.150  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.375  -0.736   0.564  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.183  -1.767  -0.158  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.518  -2.028   0.500  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.378  -0.793   0.568  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.647  -0.276  -0.816  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.507   0.966  -0.808  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.876   0.798  -0.184  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.649   2.203   0.391  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.193   1.923   0.284  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.224   2.342   0.875  1.00  0.00           O  
HETATM   20  H1  UNL     1       7.735   0.634  -0.038  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.414   2.431  -0.262  1.00  0.00           H  
HETATM   22  H3  UNL     1       8.452   1.890   1.100  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.879   2.499   1.394  1.00  0.00           H  
HETATM   24  H5  UNL     1       6.698   1.193   2.406  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.573   0.448   1.483  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.984  -0.517   0.816  1.00  0.00           H  
HETATM   27  H8  UNL     1       5.880   1.050  -1.205  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.454   1.801  -0.455  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.794   0.169  -2.150  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.655  -1.151  -1.320  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.140  -0.762   0.712  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.351   0.588  -0.282  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.656  -2.382  -1.028  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.841  -1.150  -2.006  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.267  -2.572  -0.823  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.013  -2.110   0.798  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.507   0.209   0.473  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.236  -0.112  -1.143  1.00  0.00           H  
HETATM   39  H20 UNL     1      -1.217  -1.073   1.603  1.00  0.00           H  
HETATM   40  H21 UNL     1      -1.886   0.248   0.607  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.288  -1.483  -1.222  1.00  0.00           H  
HETATM   42  H23 UNL     1      -1.617  -2.740  -0.070  1.00  0.00           H  
HETATM   43  H24 UNL     1      -3.321  -2.395   1.518  1.00  0.00           H  
HETATM   44  H25 UNL     1      -4.025  -2.813  -0.093  1.00  0.00           H  
HETATM   45  H26 UNL     1      -3.925  -0.057   1.228  1.00  0.00           H  
HETATM   46  H27 UNL     1      -5.344  -1.101   1.016  1.00  0.00           H  
HETATM   47  H28 UNL     1      -3.675   0.014  -1.264  1.00  0.00           H  
HETATM   48  H29 UNL     1      -5.083  -1.065  -1.450  1.00  0.00           H  
HETATM   49  H30 UNL     1      -5.592   1.495  -1.755  1.00  0.00           H  
HETATM   50  H31 UNL     1      -6.951   0.095   0.655  1.00  0.00           H  
HETATM   51  H32 UNL     1      -7.717   0.752  -0.905  1.00  0.00           H  
HETATM   52  H33 UNL     1      -7.021   2.945  -0.337  1.00  0.00           H  
HETATM   53  H34 UNL     1      -7.027   2.314   1.427  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   18   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   19
END

HMDB0037517
     RDKit          3D
2-Tetradecylcyclobutanone
 53 53  0  0  0  0  0  0  0  0999 V2000
    7.5685    1.6211    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    1.5191    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    0.4504    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154    0.8347   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -0.2045   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.3953   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -1.4546   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -1.7674   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.5301   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.7356    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -1.7667   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -2.0276    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   -0.7930    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -0.2758   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069    0.9658   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763    0.7985   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490    2.2030    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930    1.9234    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    2.3417    0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354    0.6341   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    2.4307   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517    1.8903    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    2.4991    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    1.1927    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    0.4478    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -0.5169    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    1.0499   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    1.8006   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    0.1688   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -1.1506   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.7618    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.5879   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -2.3821   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -1.1498   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -2.5717   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -2.1100    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    0.2089    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.1118   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -1.0730    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    0.2482    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -1.4832   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -2.7401   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207   -2.3945    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -2.8129   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.0575    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -1.1012    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    0.0143   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833   -1.0648   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925    1.4947   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513    0.0952    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7167    0.7524   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0205    2.9453   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268    2.3142    1.4266 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  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 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-TCB	HMDB
2-Tetradecylcyclobutanone	MeSH

Chemical Formula

C₁₈H₃₄O

Average Molecular Weight

266.462

Monoisotopic Molecular Weight

266.26096571

IUPAC Name

2-tetradecylcyclobutan-1-one

Traditional Name

2-tetradecylcyclobutan-1-one

CAS Registry Number

35493-47-1

SMILES

CCCCCCCCCCCCCCC1CCC1=O

InChI Identifier

InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h17H,2-16H2,1H3

InChI Key

HTZLOIBLMXPDGR-UHFFFAOYSA-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: HMDB0037517)

Membrane (HMDB: HMDB0037517)
Cell membrane (HMDB: HMDB0037517)

Source

Exogenous

Food

Food (HMDB: HMDB0037517)

Not Available

Nutrient (HMDB: HMDB0037517)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.2e-05 g/L	ALOGPS
logP	7.6	ALOGPS
logP	6.92	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	19.52	ChemAxon
pKa (Strongest Basic)	-7.4	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	13	ChemAxon
Refractivity	83.43 m³·mol⁻¹	ChemAxon
Polarizability	36.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	170.416	31661259
DarkChem	[M-H]-	170.64	31661259
DeepCCS	[M+H]+	170.328	30932474
DeepCCS	[M-H]-	166.308	30932474
DeepCCS	[M-2H]-	203.904	30932474
DeepCCS	[M+Na]+	179.596	30932474
AllCCS	[M+H]+	176.9	32859911
AllCCS	[M+H-H2O]+	173.8	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.6	32859911
AllCCS	[M-H]-	178.6	32859911
AllCCS	[M+Na-2H]-	179.8	32859911
AllCCS	[M+HCOO]-	181.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Tetradecylcyclobutanone	CCCCCCCCCCCCCCC1CCC1=O	2449.4	Standard polar	33892256
2-Tetradecylcyclobutanone	CCCCCCCCCCCCCCC1CCC1=O	2065.0	Standard non polar	33892256
2-Tetradecylcyclobutanone	CCCCCCCCCCCCCCC1CCC1=O	2078.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Tetradecylcyclobutanone,1TMS,isomer #1	CCCCCCCCCCCCCCC1=C(O[Si](C)(C)C)CC1	2129.8	Semi standard non polar	33892256
2-Tetradecylcyclobutanone,1TMS,isomer #1	CCCCCCCCCCCCCCC1=C(O[Si](C)(C)C)CC1	2219.4	Standard non polar	33892256
2-Tetradecylcyclobutanone,1TMS,isomer #2	CCCCCCCCCCCCCCC1CC=C1O[Si](C)(C)C	2108.2	Semi standard non polar	33892256
2-Tetradecylcyclobutanone,1TMS,isomer #2	CCCCCCCCCCCCCCC1CC=C1O[Si](C)(C)C	2150.3	Standard non polar	33892256
2-Tetradecylcyclobutanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CC1	2380.2	Semi standard non polar	33892256
2-Tetradecylcyclobutanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CC1	2385.9	Standard non polar	33892256
2-Tetradecylcyclobutanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCC1CC=C1O[Si](C)(C)C(C)(C)C	2360.8	Semi standard non polar	33892256
2-Tetradecylcyclobutanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCC1CC=C1O[Si](C)(C)C(C)(C)C	2288.3	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-Tetradecylcyclobutanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-7960000000-ad1515a407437ede88fd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Tetradecylcyclobutanone 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-Tetradecylcyclobutanone 10V, Positive-QTOF	splash10-014i-0090000000-decceaf33ec011b5f4bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecylcyclobutanone 20V, Positive-QTOF	splash10-0cea-6490000000-93394afd839098b5a940	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecylcyclobutanone 40V, Positive-QTOF	splash10-052f-9710000000-0f2deeaced2f2f88c87b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecylcyclobutanone 10V, Negative-QTOF	splash10-014i-0090000000-5c6da29b6c24cec1d13d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecylcyclobutanone 20V, Negative-QTOF	splash10-014i-1090000000-755b056e3bfce1b99999	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecylcyclobutanone 40V, Negative-QTOF	splash10-0006-9020000000-88696bb91287df7915ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecylcyclobutanone 10V, Negative-QTOF	splash10-014i-0090000000-e2c41c1577170b9e0b38	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecylcyclobutanone 20V, Negative-QTOF	splash10-014i-1090000000-07fbe3a505d8a9d1c3f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecylcyclobutanone 40V, Negative-QTOF	splash10-014i-9250000000-ba4d4df752b0b3e1a1de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecylcyclobutanone 10V, Positive-QTOF	splash10-014i-4090000000-8def3d005baaa754dd80	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecylcyclobutanone 20V, Positive-QTOF	splash10-0aou-9130000000-bb8bd20a5426b69a391a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecylcyclobutanone 40V, Positive-QTOF	splash10-052f-9000000000-47bfe0acc25773475836	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

FDB016596

KNApSAcK ID

Not Available

Chemspider ID

492863

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

566940

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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-Tetradecylcyclobutanone (HMDB0037517)

MOL for HMDB0037517 (2-Tetradecylcyclobutanone)

3D MOL for HMDB0037517 (2-Tetradecylcyclobutanone)

3D SDF for HMDB0037517 (2-Tetradecylcyclobutanone)

3D-SDF for HMDB0037517 (2-Tetradecylcyclobutanone)

PDB for HMDB0037517 (2-Tetradecylcyclobutanone)

3D PDB for HMDB0037517 (2-Tetradecylcyclobutanone)

SMILES for HMDB0037517 (2-Tetradecylcyclobutanone)

INCHI for HMDB0037517 (2-Tetradecylcyclobutanone)

Structure for HMDB0037517 (2-Tetradecylcyclobutanone)

3D Structure for HMDB0037517 (2-Tetradecylcyclobutanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra