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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:16 UTC

Update Date

2023-02-21 17:22:16 UTC

HMDB ID

HMDB0032525

Secondary Accession Numbers

HMDB32525

Metabolite Identification

Common Name

Tetradec-2-enal

Description

Tetradec-2-enal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, tetradec-2-enal is considered to be a fatty aldehyde. Based on a literature review a small amount of articles have been published on Tetradec-2-enal.

Structure

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

HMDB0032525
     RDKit          3D
Tetradec-2-enal
 41 40  0  0  0  0  0  0  0  0999 V2000
   -5.4259   -0.5703    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -0.6419   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -1.3915   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -0.7488   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    0.6599   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    1.2577   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    0.4998   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.2526    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    0.5808   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    1.4163    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    0.8479    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.5370    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -1.5623   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -2.9180    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -3.8314   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3862   -0.0695    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083    0.0967    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -1.5629    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.2104   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276    0.3657   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -2.4034   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -1.4748   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -1.3515   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -0.7697    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    0.6008   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    1.2925   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    2.3345   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    1.3154    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -0.5358   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.4382   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    1.2659    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    2.2757   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.5985   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -0.4271    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    1.4778    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    2.4463   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    0.8153   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    1.5255    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -0.7815    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518   -1.3272   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -3.1478    1.4084 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  2  0
 13 14  1  0
 14 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
 13 40  1  0
 14 41  1  0
M  END


  Mrv0541 05061306322D          

 15 14  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032525

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-14H,2-11H2,1H3/b13-12+

> <INCHI_KEY>
WHOZNOZYMBRCBL-OUKQBFOZSA-N

> <FORMULA>
C14H26O

> <MOLECULAR_WEIGHT>
210.3556

> <EXACT_MASS>
210.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.268292158954655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-tetradec-2-enal

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
5.206652685000001

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203792945095838

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.0495

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-tetradec-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032525
     RDKit          3D
Tetradec-2-enal
 41 40  0  0  0  0  0  0  0  0999 V2000
   -5.4259   -0.5703    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -0.6419   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -1.3915   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -0.7488   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    0.6599   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    1.2577   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    0.4998   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.2526    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    0.5808   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    1.4163    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    0.8479    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.5370    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -1.5623   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -2.9180    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -3.8314   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3862   -0.0695    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083    0.0967    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -1.5629    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.2104   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276    0.3657   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -2.4034   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -1.4748   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -1.3515   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -0.7697    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    0.6008   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    1.2925   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    2.3345   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    1.3154    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -0.5358   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.4382   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    1.2659    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    2.2757   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.5985   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -0.4271    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    1.4778    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    2.4463   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    0.8153   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    1.5255    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -0.7815    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518   -1.3272   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -3.1478    1.4084 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  2  0
 13 14  1  0
 14 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
 13 40  1  0
 14 41  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       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.911   6.105   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.911   7.645   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   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0032525
HETATM    1  C1  UNL     1      -5.426  -0.570   1.212  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.312  -0.642  -0.288  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.089  -1.391  -0.699  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.816  -0.749  -0.186  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.671   0.660  -0.711  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.409   1.258  -0.172  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.163   0.500  -0.564  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.005   1.253   0.059  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.326   0.581  -0.268  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.407   1.416   0.403  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.779   0.848   0.151  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.920  -0.537   0.669  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.219  -1.562  -0.135  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.358  -2.918   0.367  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.638  -3.831  -0.440  1.00  0.00           O  
HETATM   16  H1  UNL     1      -6.386  -0.069   1.448  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.608   0.097   1.590  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.309  -1.563   1.643  1.00  0.00           H  
HETATM   19  H4  UNL     1      -6.206  -1.210  -0.681  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.328   0.366  -0.708  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.139  -2.403  -0.245  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.010  -1.475  -1.790  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.985  -1.351  -0.659  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.727  -0.770   0.900  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.634   0.601  -1.824  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.536   1.293  -0.443  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.313   2.335  -0.497  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.411   1.315   0.943  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.221  -0.536  -0.160  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.105   0.438  -1.651  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.835   1.266   1.145  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.982   2.276  -0.368  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.476   0.599  -1.351  1.00  0.00           H  
HETATM   34  H19 UNL     1       2.354  -0.427   0.153  1.00  0.00           H  
HETATM   35  H20 UNL     1       3.249   1.478   1.496  1.00  0.00           H  
HETATM   36  H21 UNL     1       3.402   2.446  -0.001  1.00  0.00           H  
HETATM   37  H22 UNL     1       4.985   0.815  -0.936  1.00  0.00           H  
HETATM   38  H23 UNL     1       5.505   1.526   0.647  1.00  0.00           H  
HETATM   39  H24 UNL     1       4.788  -0.781   1.723  1.00  0.00           H  
HETATM   40  H25 UNL     1       5.352  -1.327  -1.181  1.00  0.00           H  
HETATM   41  H26 UNL     1       5.225  -3.148   1.408  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   13   39
CONECT   13   14   40
CONECT   14   15   15   41
END

HMDB0032525
     RDKit          3D
Tetradec-2-enal
 41 40  0  0  0  0  0  0  0  0999 V2000
   -5.4259   -0.5703    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -0.6419   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -1.3915   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -0.7488   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    0.6599   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    1.2577   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    0.4998   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.2526    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    0.5808   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    1.4163    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    0.8479    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.5370    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -1.5623   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -2.9180    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -3.8314   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3862   -0.0695    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083    0.0967    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -1.5629    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.2104   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276    0.3657   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -2.4034   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -1.4748   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -1.3515   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -0.7697    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    0.6008   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    1.2925   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    2.3345   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    1.3154    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -0.5358   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.4382   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    1.2659    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    2.2757   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.5985   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -0.4271    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    1.4778    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    2.4463   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    0.8153   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    1.5255    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -0.7815    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518   -1.3272   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -3.1478    1.4084 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  2  0
 13 14  1  0
 14 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
 13 40  1  0
 14 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-2-Tetradecenal	HMDB
2-Tetradecenal	HMDB
2-Tetradecenal, e	HMDB
trans-2-Tetradecen-1-al	HMDB

Chemical Formula

C₁₄H₂₆O

Average Molecular Weight

210.3556

Monoisotopic Molecular Weight

210.198365454

IUPAC Name

(2E)-tetradec-2-enal

Traditional Name

(2E)-tetradec-2-enal

CAS Registry Number

64461-99-0

SMILES

CCCCCCCCCCC\C=C\C=O

InChI Identifier

InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-14H,2-11H2,1H3/b13-12+

InChI Key

WHOZNOZYMBRCBL-OUKQBFOZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty aldehydes (LMFA06000079 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032525)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032525)

Source

Endogenous

Endogenous (HMDB: HMDB0032525)

Animal

Animal (HMDB: HMDB0032525)

Exogenous

Food

Food (HMDB: HMDB0032525)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032525)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032525)

Lipid metabolism pathway (HMDB: HMDB0032525)

Cellular process

Cell signaling (HMDB: HMDB0032525)

Biochemical process

Lipid transport (HMDB: HMDB0032525)

Role

Biological role

Energy source (HMDB: HMDB0032525)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032525)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	299.00 to 300.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.76 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.866 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00023 g/L	ALOGPS
logP	6.3	ALOGPS
logP	5.21	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4.2	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	68.05 m³·mol⁻¹	ChemAxon
Polarizability	28.27 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]+	156.775	31661259
DarkChem	[M-H]-	155.141	31661259
DeepCCS	[M+H]+	159.783	30932474
DeepCCS	[M-H]-	155.812	30932474
DeepCCS	[M-2H]-	193.613	30932474
DeepCCS	[M+Na]+	169.137	30932474
AllCCS	[M+H]+	156.8	32859911
AllCCS	[M+H-H2O]+	153.3	32859911
AllCCS	[M+NH4]+	160.1	32859911
AllCCS	[M+Na]+	161.1	32859911
AllCCS	[M-H]-	160.1	32859911
AllCCS	[M+Na-2H]-	161.4	32859911
AllCCS	[M+HCOO]-	163.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetradec-2-enal	CCCCCCCCCCC\C=C\C=O	2036.1	Standard polar	33892256
Tetradec-2-enal	CCCCCCCCCCC\C=C\C=O	1642.4	Standard non polar	33892256
Tetradec-2-enal	CCCCCCCCCCC\C=C\C=O	1670.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tetradec-2-enal GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ta-9500000000-bc697d97ea4a2ae03129	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetradec-2-enal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetradec-2-enal 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 - Tetradec-2-enal 10V, Positive-QTOF	splash10-03di-1590000000-535a29222f50571e39e5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradec-2-enal 20V, Positive-QTOF	splash10-03dl-8930000000-ced707d379870938cfc3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradec-2-enal 40V, Positive-QTOF	splash10-052f-9200000000-6cacb46fa74ca04b1693	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradec-2-enal 10V, Negative-QTOF	splash10-0a4i-0090000000-477cccab9cdebcdef4ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradec-2-enal 20V, Negative-QTOF	splash10-0a4i-1390000000-83a8f7fe59d75e7b1c9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradec-2-enal 40V, Negative-QTOF	splash10-0006-9600000000-a9f87804761aaf12ffd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradec-2-enal 10V, Positive-QTOF	splash10-053s-9200000000-51bd401056f2f1f3c8c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradec-2-enal 20V, Positive-QTOF	splash10-0apj-9000000000-d6ef065811672427f59e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradec-2-enal 40V, Positive-QTOF	splash10-05nf-9000000000-48f8ec1eca4f0af0ff87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradec-2-enal 10V, Negative-QTOF	splash10-0a4i-0090000000-466b5bb219db2828e626	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradec-2-enal 20V, Negative-QTOF	splash10-0a4i-0290000000-b08e16243fb8ccf68124	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradec-2-enal 40V, Negative-QTOF	splash10-06di-9500000000-58567c4b58b852f2d12c	2021-09-22	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

Extracellular
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

FDB010376

KNApSAcK ID

Not Available

Chemspider ID

4446487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283366

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1052011

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Tetradec-2-enal (HMDB0032525)

MOL for HMDB0032525 (Tetradec-2-enal)

3D MOL for HMDB0032525 (Tetradec-2-enal)

3D SDF for HMDB0032525 (Tetradec-2-enal)

3D-SDF for HMDB0032525 (Tetradec-2-enal)

PDB for HMDB0032525 (Tetradec-2-enal)

3D PDB for HMDB0032525 (Tetradec-2-enal)

SMILES for HMDB0032525 (Tetradec-2-enal)

INCHI for HMDB0032525 (Tetradec-2-enal)

Structure for HMDB0032525 (Tetradec-2-enal)

3D Structure for HMDB0032525 (Tetradec-2-enal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra