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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:39:52 UTC

Update Date

2022-03-07 02:52:45 UTC

HMDB ID

HMDB0030924

Secondary Accession Numbers

HMDB30924

Metabolite Identification

Common Name

2-Tetradecanone

Description

2-Tetradecanone 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. Thus, 2-tetradecanone is considered to be an oxygenated hydrocarbon. Based on a literature review very few articles have been published on 2-Tetradecanone.

Structure

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

HMDB0030924
     RDKit          3D
2-Tetradecanone
 43 42  0  0  0  0  0  0  0  0999 V2000
   -5.8437    1.0312   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    1.6824    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    0.6837   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.5786    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -1.6203   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -1.0804    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.1111   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -1.5553   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -1.2177    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.7698    1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    0.4465    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    0.5710   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    1.9522   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089    2.0433   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    2.8852   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1479    0.3816    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619    1.8467   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    0.4732   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    1.8624    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.6480   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681    0.5553   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    1.1739   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -0.9605    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -0.3423    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -1.7237   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -2.6020    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171   -0.7571    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.1803   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -2.3563   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -3.0352    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -2.3143   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -0.6366   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -2.1046    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.3809    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -0.6885    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -1.6635    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    1.3539    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    0.6216    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.2008   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    0.5703   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    1.6079   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    1.4031    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500    3.0864   -0.5959 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
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
M  END


  Mrv0541 05061305362D          

 15 14  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    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  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  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030924

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h3-13H2,1-2H3

> <INCHI_KEY>
POQLVOYRGNFGRM-UHFFFAOYSA-N

> <FORMULA>
C14H28O

> <MOLECULAR_WEIGHT>
212.3715

> <EXACT_MASS>
212.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.0189530935246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetradecan-2-one

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.2525023053333335

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933757

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.83169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl methyl ketone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030924
     RDKit          3D
2-Tetradecanone
 43 42  0  0  0  0  0  0  0  0999 V2000
   -5.8437    1.0312   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    1.6824    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    0.6837   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.5786    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -1.6203   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -1.0804    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.1111   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -1.5553   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -1.2177    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.7698    1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    0.4465    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    0.5710   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    1.9522   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089    2.0433   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    2.8852   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1479    0.3816    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619    1.8467   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    0.4732   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    1.8624    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.6480   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681    0.5553   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    1.1739   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -0.9605    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -0.3423    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -1.7237   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -2.6020    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171   -0.7571    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.1803   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -2.3563   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -3.0352    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -2.3143   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -0.6366   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -2.1046    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.3809    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -0.6885    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -1.6635    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    1.3539    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    0.6216    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.2008   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    0.5703   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    1.6079   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    1.4031    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500    3.0864   -0.5959 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
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  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       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.221   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
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    2   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0030924
HETATM    1  C1  UNL     1      -5.844   1.031  -0.191  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.481   1.682   0.046  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.432   0.684  -0.476  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.589  -0.579   0.301  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.613  -1.620  -0.158  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.201  -1.080   0.052  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.216  -2.111  -0.378  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.210  -1.555  -0.203  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.477  -1.218   1.210  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.824  -0.770   1.620  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.407   0.446   1.060  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.715   0.571  -0.372  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.348   1.952  -0.560  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.809   2.043  -0.712  1.00  0.00           C  
HETATM   15  O1  UNL     1       3.574   2.885  -0.568  1.00  0.00           O  
HETATM   16  H1  UNL     1      -6.148   0.382   0.626  1.00  0.00           H  
HETATM   17  H2  UNL     1      -6.562   1.847  -0.392  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.739   0.473  -1.163  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.326   1.862   1.124  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.388   2.648  -0.490  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.568   0.555  -1.568  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.445   1.174  -0.330  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.648  -0.960   0.240  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.414  -0.342   1.378  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.731  -1.724  -1.271  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.750  -2.602   0.293  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.117  -0.757   1.111  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.024  -0.180  -0.573  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.294  -2.356  -1.454  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.238  -3.035   0.231  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.887  -2.314  -0.624  1.00  0.00           H  
HETATM   32  H17 UNL     1       1.162  -0.637  -0.869  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.139  -2.105   1.841  1.00  0.00           H  
HETATM   34  H19 UNL     1       0.729  -0.381   1.467  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.771  -0.689   2.771  1.00  0.00           H  
HETATM   36  H21 UNL     1       3.532  -1.664   1.533  1.00  0.00           H  
HETATM   37  H22 UNL     1       2.815   1.354   1.396  1.00  0.00           H  
HETATM   38  H23 UNL     1       4.399   0.622   1.611  1.00  0.00           H  
HETATM   39  H24 UNL     1       4.465  -0.201  -0.653  1.00  0.00           H  
HETATM   40  H25 UNL     1       2.914   0.570  -1.103  1.00  0.00           H  
HETATM   41  H26 UNL     1       6.187   1.608  -1.664  1.00  0.00           H  
HETATM   42  H27 UNL     1       6.255   1.403   0.101  1.00  0.00           H  
HETATM   43  H28 UNL     1       6.150   3.086  -0.596  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   15   15
CONECT   14   41   42   43
END

HMDB0030924
     RDKit          3D
2-Tetradecanone
 43 42  0  0  0  0  0  0  0  0999 V2000
   -5.8437    1.0312   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    1.6824    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    0.6837   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.5786    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -1.6203   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -1.0804    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.1111   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -1.5553   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -1.2177    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.7698    1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    0.4465    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    0.5710   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    1.9522   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089    2.0433   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    2.8852   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1479    0.3816    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619    1.8467   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    0.4732   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    1.8624    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.6480   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681    0.5553   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    1.1739   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -0.9605    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -0.3423    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -1.7237   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -2.6020    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171   -0.7571    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.1803   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -2.3563   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -3.0352    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -2.3143   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -0.6366   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -2.1046    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.3809    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -0.6885    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -1.6635    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    1.3539    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    0.6216    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.2008   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    0.5703   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    1.6079   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    1.4031    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500    3.0864   -0.5959 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
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tetradecan-2-one	HMDB
2-Tetradecanone	MeSH

Chemical Formula

C₁₄H₂₈O

Average Molecular Weight

212.3715

Monoisotopic Molecular Weight

212.214015518

IUPAC Name

tetradecan-2-one

Traditional Name

dodecyl methyl ketone

CAS Registry Number

2345-27-9

SMILES

CCCCCCCCCCCCC(C)=O

InChI Identifier

InChI=1S/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h3-13H2,1-2H3

InChI Key

POQLVOYRGNFGRM-UHFFFAOYSA-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

Oxygenated hydrocarbons (LMFA12000177 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030924)
Cell membrane (HMDB: HMDB0030924)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030924)

Source

Endogenous

Endogenous (HMDB: HMDB0030924)

Exogenous

Food

Food (HMDB: HMDB0030924)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0030924)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	33 - 34 °C	Not Available
Boiling Point	279.00 to 280.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.46 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.563 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00038 g/L	ALOGPS
logP	5.69	ALOGPS
logP	5.25	ChemAxon
logS	-5.7	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	11	ChemAxon
Refractivity	66.83 m³·mol⁻¹	ChemAxon
Polarizability	29.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	155.58	31661259
DarkChem	[M-H]-	154.339	31661259
DeepCCS	[M+H]+	159.927	30932474
DeepCCS	[M-H]-	156.062	30932474
DeepCCS	[M-2H]-	193.656	30932474
DeepCCS	[M+Na]+	169.183	30932474
AllCCS	[M+H]+	160.3	32859911
AllCCS	[M+H-H2O]+	156.7	32859911
AllCCS	[M+NH4]+	163.6	32859911
AllCCS	[M+Na]+	164.5	32859911
AllCCS	[M-H]-	160.5	32859911
AllCCS	[M+Na-2H]-	161.8	32859911
AllCCS	[M+HCOO]-	163.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.03 minutes	32390414
Predicted by Siyang on May 30, 2022	22.4121 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	34.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2769.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	746.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	271.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	441.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	492.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	935.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	920.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2054.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	579.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1796.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	727.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	536.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	711.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	616.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Tetradecanone	CCCCCCCCCCCCC(C)=O	1894.1	Standard polar	33892256
2-Tetradecanone	CCCCCCCCCCCCC(C)=O	1574.9	Standard non polar	33892256
2-Tetradecanone	CCCCCCCCCCCCC(C)=O	1601.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Tetradecanone,1TMS,isomer #1	CCCCCCCCCCCC=C(C)O[Si](C)(C)C	1773.2	Semi standard non polar	33892256
2-Tetradecanone,1TMS,isomer #1	CCCCCCCCCCCC=C(C)O[Si](C)(C)C	1738.8	Standard non polar	33892256
2-Tetradecanone,1TMS,isomer #2	C=C(CCCCCCCCCCCC)O[Si](C)(C)C	1727.3	Semi standard non polar	33892256
2-Tetradecanone,1TMS,isomer #2	C=C(CCCCCCCCCCCC)O[Si](C)(C)C	1741.8	Standard non polar	33892256
2-Tetradecanone,1TBDMS,isomer #1	CCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	1998.6	Semi standard non polar	33892256
2-Tetradecanone,1TBDMS,isomer #1	CCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	1910.3	Standard non polar	33892256
2-Tetradecanone,1TBDMS,isomer #2	C=C(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	1957.7	Semi standard non polar	33892256
2-Tetradecanone,1TBDMS,isomer #2	C=C(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	1909.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Tetradecanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-c05a27adb85136b8c278	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Tetradecanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-c05a27adb85136b8c278	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Tetradecanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-c0781a537549b68b1508	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Tetradecanone 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-Tetradecanone 10V, Positive-QTOF	splash10-03dj-0980000000-69bc3c9a2d48d8a1fb84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecanone 20V, Positive-QTOF	splash10-01ot-7920000000-333e397389bad4a5f911	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecanone 40V, Positive-QTOF	splash10-052f-9300000000-e0c7dc6788b5ddb21f7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecanone 10V, Negative-QTOF	splash10-03di-0190000000-140e217a8b4efe7e408c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecanone 20V, Negative-QTOF	splash10-03di-3390000000-ba174d9aa3612f80747f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecanone 40V, Negative-QTOF	splash10-0a4l-9300000000-2bd2b733f9693cebfe26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecanone 10V, Positive-QTOF	splash10-0ckm-9110000000-e258238bd37adbb90cc2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecanone 20V, Positive-QTOF	splash10-0aw9-9000000000-2a5405084cbe42e1e95d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecanone 40V, Positive-QTOF	splash10-0a4l-9000000000-822bc79965f239c619dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecanone 10V, Negative-QTOF	splash10-03di-0090000000-15232dd86e1e61afbfd2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecanone 20V, Negative-QTOF	splash10-03di-1090000000-b2511d6480f7acf31e9a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tetradecanone 40V, Negative-QTOF	splash10-052f-9200000000-04ff05c672c077bf27a2	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

FDB002892

KNApSAcK ID

Not Available

Chemspider ID

67900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75364

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1582351

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-Tetradecanone (HMDB0030924)

MOL for HMDB0030924 (2-Tetradecanone)

3D MOL for HMDB0030924 (2-Tetradecanone)

3D SDF for HMDB0030924 (2-Tetradecanone)

3D-SDF for HMDB0030924 (2-Tetradecanone)

PDB for HMDB0030924 (2-Tetradecanone)

3D PDB for HMDB0030924 (2-Tetradecanone)

SMILES for HMDB0030924 (2-Tetradecanone)

INCHI for HMDB0030924 (2-Tetradecanone)

Structure for HMDB0030924 (2-Tetradecanone)

3D Structure for HMDB0030924 (2-Tetradecanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra