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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 19:05:18 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034283

Secondary Accession Numbers

HMDB34283

Metabolite Identification

Common Name

Tetradecanal

Description

Tetradecanal, also known as CH3(CH2)12cho or myristic aldehyde, 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, tetradecanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Tetradecanal.

Structure

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

HMDB0034283
     RDKit          3D
Tetradecanal
 43 42  0  0  0  0  0  0  0  0999 V2000
    5.9043    1.3375    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -0.0080    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.2737   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -1.0136   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -0.7359   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    0.1239   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    0.4096   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -0.8532   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -1.5883   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -0.7648    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -0.3972   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.4356    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    0.7789   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108    1.5828    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    1.8784    1.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490    1.2291    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    1.9155    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    1.8430    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -0.5228    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501   -0.6420    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    0.9272    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    0.7969   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -1.5233    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   -1.7126   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.6734   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -0.1771   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    1.1284   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.3447    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    0.9443   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    1.0815   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -1.5447   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -0.6512   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.5362   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -1.9768    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.1563    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -1.3877    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    0.3161   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -1.2681   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -0.2002    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    1.3611    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8981   -0.1845   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    1.2990   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345    1.8873    0.2520 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  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
 13 41  1  0
 13 42  1  0
 14 43  1  0
M  END


  Mrv0541 05061307422D          

 15 14  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    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
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034283

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3

> <INCHI_KEY>
UHUFTBALEZWWIH-UHFFFAOYSA-N

> <FORMULA>
C14H28O

> <MOLECULAR_WEIGHT>
212.3715

> <EXACT_MASS>
212.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.12050117453179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetradecanal

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.208829195333333

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.9562

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetradecanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034283
     RDKit          3D
Tetradecanal
 43 42  0  0  0  0  0  0  0  0999 V2000
    5.9043    1.3375    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -0.0080    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.2737   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -1.0136   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -0.7359   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    0.1239   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    0.4096   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -0.8532   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -1.5883   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -0.7648    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -0.3972   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.4356    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    0.7789   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108    1.5828    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    1.8784    1.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490    1.2291    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    1.9155    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    1.8430    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -0.5228    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501   -0.6420    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    0.9272    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    0.7969   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -1.5233    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   -1.7126   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.6734   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -0.1771   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    1.1284   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.3447    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    0.9443   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    1.0815   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -1.5447   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -0.6512   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.5362   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -1.9768    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.1563    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -1.3877    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    0.3161   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -1.2681   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -0.2002    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    1.3611    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8981   -0.1845   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    1.2990   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345    1.8873    0.2520 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  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
 13 41  1  0
 13 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      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      31.198   8.772   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    HMDB0034283
HETATM    1  C1  UNL     1       5.904   1.337   1.103  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.273  -0.008   0.810  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.018   0.274  -0.016  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.326  -1.014  -0.352  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.109  -0.736  -1.190  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.148   0.124  -0.449  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.092   0.410  -1.255  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.818  -0.853  -1.602  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.201  -1.588  -0.363  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.083  -0.765   0.512  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.339  -0.397  -0.234  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.218   0.436   0.719  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.466   0.779  -0.078  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.411   1.583   0.713  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.131   1.878   1.848  1.00  0.00           O  
HETATM   16  H1  UNL     1       6.849   1.229   1.674  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.157   1.916   1.687  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.047   1.843   0.134  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.947  -0.523   1.732  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.950  -0.642   0.207  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.329   0.927   0.556  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.261   0.797  -0.961  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.932  -1.523   0.579  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.986  -1.713  -0.913  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.650  -1.673  -1.573  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.499  -0.177  -2.096  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.562   1.128  -0.194  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.853  -0.345   0.501  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.160   0.944  -2.207  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.738   1.082  -0.655  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.198  -1.545  -2.237  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.764  -0.651  -2.168  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.717  -2.536  -0.697  1.00  0.00           H  
HETATM   34  H19 UNL     1      -0.298  -1.977   0.180  1.00  0.00           H  
HETATM   35  H20 UNL     1      -1.619   0.156   0.881  1.00  0.00           H  
HETATM   36  H21 UNL     1      -2.366  -1.388   1.423  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.116   0.316  -1.071  1.00  0.00           H  
HETATM   38  H23 UNL     1      -3.936  -1.268  -0.558  1.00  0.00           H  
HETATM   39  H24 UNL     1      -4.443  -0.200   1.589  1.00  0.00           H  
HETATM   40  H25 UNL     1      -3.664   1.361   0.992  1.00  0.00           H  
HETATM   41  H26 UNL     1      -5.898  -0.184  -0.433  1.00  0.00           H  
HETATM   42  H27 UNL     1      -5.109   1.299  -0.996  1.00  0.00           H  
HETATM   43  H28 UNL     1      -7.334   1.887   0.252  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   41   42
CONECT   14   15   15   43
END

HMDB0034283
     RDKit          3D
Tetradecanal
 43 42  0  0  0  0  0  0  0  0999 V2000
    5.9043    1.3375    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -0.0080    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.2737   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -1.0136   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -0.7359   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    0.1239   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    0.4096   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -0.8532   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -1.5883   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -0.7648    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -0.3972   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.4356    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    0.7789   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108    1.5828    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    1.8784    1.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490    1.2291    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    1.9155    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    1.8430    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -0.5228    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501   -0.6420    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    0.9272    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    0.7969   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -1.5233    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   -1.7126   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.6734   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -0.1771   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    1.1284   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.3447    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    0.9443   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    1.0815   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -1.5447   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -0.6512   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.5362   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -1.9768    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.1563    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -1.3877    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    0.3161   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -1.2681   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -0.2002    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    1.3611    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8981   -0.1845   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    1.2990   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345    1.8873    0.2520 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  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
 13 41  1  0
 13 42  1  0
 14 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Tetradecanal	ChEBI
CH3(CH2)12CHO	ChEBI
Myristic aldehyde	ChEBI
Myristylaldehyde	ChEBI
N-C13H27CHO	ChEBI
N-Tetradecanal	ChEBI
N-Tetradecyl aldehyde	ChEBI
Tetradecyl aldehyde	ChEBI
Tetradecylaldehyde	ChEBI
1-Tetradecyl aldehyde	HMDB
Aldehyde C-14	HMDB
FEMA 2763	HMDB
Myristaldehyde	HMDB
Tetradecanal	MeSH

Chemical Formula

C₁₄H₂₈O

Average Molecular Weight

212.3715

Monoisotopic Molecular Weight

212.214015518

IUPAC Name

tetradecanal

Traditional Name

tetradecanal

CAS Registry Number

124-25-4

SMILES

CCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3

InChI Key

UHUFTBALEZWWIH-UHFFFAOYSA-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
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty aldehyde (CHEBI:84067 )
2,3-saturated fatty aldehyde (CHEBI:84067 )
Fatty aldehydes (LMFA06000078 )
a fatty aldehyde (CPD-7886 )

Ontology

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Excreta

Biofluid or Excreta

Feces (PMID: 21970810)
Urine (HMDB: HMDB0034283)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034283)

Source

Endogenous

Endogenous (HMDB: HMDB0034283)

Plant

Plant (HMDB: HMDB0034283)

Animal

Animal (HMDB: HMDB0034283)

Exogenous

Food

Food (HMDB: HMDB0034283)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Herb and spice

Herb

Coriander (FooDB: FOOD00061)
Parsley (FooDB: FOOD00131)

Spice

Ceylon cinnamon (FooDB: FOOD00051)

Gourd

Cucumber (FooDB: FOOD00065)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Exogenous (HMDB: HMDB0034283)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034283)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034283)

Lipid metabolism pathway (HMDB: HMDB0034283)

Cellular process

Cell signaling (HMDB: HMDB0034283)

Biochemical process

Lipid transport (HMDB: HMDB0034283)

Role

Biological role

Energy source (HMDB: HMDB0034283)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034283)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034283)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	30 °C	Not Available
Boiling Point	166.00 °C. @ 24.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.49 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.008 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	6.25	ALOGPS
logP	5.21	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-6.9	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	12	ChemAxon
Refractivity	66.96 m³·mol⁻¹	ChemAxon
Polarizability	29.12 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]+	155.276	31661259
DarkChem	[M-H]-	154.374	31661259
DeepCCS	[M+H]+	159.355	30932474
DeepCCS	[M-H]-	155.551	30932474
DeepCCS	[M-2H]-	193.103	30932474
DeepCCS	[M+Na]+	168.698	30932474
AllCCS	[M+H]+	158.7	32859911
AllCCS	[M+H-H2O]+	155.3	32859911
AllCCS	[M+NH4]+	162.0	32859911
AllCCS	[M+Na]+	162.9	32859911
AllCCS	[M-H]-	160.4	32859911
AllCCS	[M+Na-2H]-	161.7	32859911
AllCCS	[M+HCOO]-	163.2	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.	10.13 minutes	32390414
Predicted by Siyang on May 30, 2022	23.3594 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2780.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	778.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	290.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	476.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	511.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	981.8 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	1017.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2119.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	604.2 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	1912.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	787.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	533.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	826.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	683.2 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	11.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetradecanal	CCCCCCCCCCCCCC=O	1919.1	Standard polar	33892256
Tetradecanal	CCCCCCCCCCCCCC=O	1590.2	Standard non polar	33892256
Tetradecanal	CCCCCCCCCCCCCC=O	1618.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetradecanal,1TMS,isomer #1	CCCCCCCCCCCCC=CO[Si](C)(C)C	1816.0	Semi standard non polar	33892256
Tetradecanal,1TMS,isomer #1	CCCCCCCCCCCCC=CO[Si](C)(C)C	1754.2	Standard non polar	33892256
Tetradecanal,1TBDMS,isomer #1	CCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2039.2	Semi standard non polar	33892256
Tetradecanal,1TBDMS,isomer #1	CCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	1947.4	Standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected and Quantified	0-13074.573 nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	21970810	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	21494609	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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected and Quantified	0-202726.511 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details

Associated Disorders and Diseases

Disease References

Celiac disease
Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]

Associated OMIM IDs

212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012621

KNApSAcK ID

C00032308

Chemspider ID

29031

KEGG Compound ID

Not Available

BioCyc ID

CPD-7886

BiGG ID

Not Available

Wikipedia Link

Myristyl_aldehyde

METLIN ID

Not Available

PubChem Compound

31291

PDB ID

Not Available

ChEBI ID

84067

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1000161

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Tetradecanal (HMDB0034283)

MOL for HMDB0034283 (Tetradecanal)

3D MOL for HMDB0034283 (Tetradecanal)

3D SDF for HMDB0034283 (Tetradecanal)

3D-SDF for HMDB0034283 (Tetradecanal)

PDB for HMDB0034283 (Tetradecanal)

3D PDB for HMDB0034283 (Tetradecanal)

SMILES for HMDB0034283 (Tetradecanal)

INCHI for HMDB0034283 (Tetradecanal)

Structure for HMDB0034283 (Tetradecanal)

3D Structure for HMDB0034283 (Tetradecanal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized