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Showing metabocard for 9-Tetradecenal (HMDB0302568)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:47:06 UTC
Update Date2021-09-23 18:47:06 UTC
HMDB IDHMDB0302568
Secondary Accession NumbersNone
Metabolite Identification
Common Name9-Tetradecenal
Description9-tetradecenal is a member of the class of compounds known as fatty aldehydes. Fatty aldehydes are long chain aldehydes with a chain of at least 12 carbon atoms. 9-tetradecenal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 9-tetradecenal can be found in coriander, which makes 9-tetradecenal a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302568 (9-Tetradecenal)


  Mrv1533004171522542D          

 15 14  0  0  0  0            999 V2000
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
Download

3D MOL for HMDB0302568 (9-Tetradecenal)

HMDB0302568
     RDKit          3D
9-Tetradecenal
 41 40  0  0  0  0  0  0  0  0999 V2000
   -5.9801    1.3835   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6871   -0.0884   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -0.4404   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    0.1048   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -0.2888   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -1.0327    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.4450    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -0.8828    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -1.2720    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -0.7111    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    0.7531    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    1.4145   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    1.1734   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328   -0.1363   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -1.0318   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469    1.7606    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893    1.5369   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    2.0068   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4297   -0.5162    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115   -0.6151   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -0.0997    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -1.5437   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    1.2238   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.1707   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    0.0387   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -1.3502    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -2.5280    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -0.9798    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    0.2294    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -1.2322   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.8693    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -2.3835    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -1.0855    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581   -1.1645   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    1.0850   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    1.2102    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    1.1538   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    2.5467   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.9381   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6392    1.4579    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883   -0.3654   -0.1075 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  2  3
  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
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
M  END
Download

3D SDF for HMDB0302568 (9-Tetradecenal)


  Mrv1533004171522542D          

 15 14  0  0  0  0            999 V2000
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302568

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC=CCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3

> <INCHI_KEY>
ANJAOCICJSRZSR-UHFFFAOYSA-N

> <FORMULA>
C14H26O

> <MOLECULAR_WEIGHT>
210.361

> <EXACT_MASS>
210.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.15897277628671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetradec-9-enal

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
4.846907538666668

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.78551183539798

> <JCHEM_PKA_STRONGEST_BASIC>
-6.94430599953159

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.07279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetradec-9-enal

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302568 (9-Tetradecenal)

HMDB0302568
     RDKit          3D
9-Tetradecenal
 41 40  0  0  0  0  0  0  0  0999 V2000
   -5.9801    1.3835   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6871   -0.0884   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -0.4404   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    0.1048   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -0.2888   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -1.0327    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.4450    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -0.8828    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -1.2720    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -0.7111    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    0.7531    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    1.4145   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    1.1734   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328   -0.1363   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -1.0318   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469    1.7606    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893    1.5369   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    2.0068   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4297   -0.5162    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115   -0.6151   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -0.0997    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -1.5437   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    1.2238   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.1707   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    0.0387   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -1.3502    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -2.5280    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -0.9798    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    0.2294    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -1.2322   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.8693    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -2.3835    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -1.0855    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581   -1.1645   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    1.0850   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    1.2102    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    1.1538   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    2.5467   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.9381   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6392    1.4579    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883   -0.3654   -0.1075 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  2  3
  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
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
M  END
Download

PDB for HMDB0302568 (9-Tetradecenal)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.266   4.771   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
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3D PDB for HMDB0302568 (9-Tetradecenal)

COMPND    HMDB0302568
HETATM    1  C1  UNL     1      -5.980   1.383  -0.624  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.687  -0.088  -0.556  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.335  -0.440  -0.042  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.204   0.105  -0.851  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.883  -0.289  -0.284  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.777  -1.033   0.806  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.495  -1.445   1.401  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.657  -0.883   0.572  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.979  -1.272   1.134  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.091  -0.711   0.228  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.030   0.753   0.166  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.032   1.415  -0.691  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.449   1.173  -0.388  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.033  -0.136  -0.609  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.592  -1.032  -1.292  1.00  0.00           O  
HETATM   16  H1  UNL     1      -6.447   1.761   0.331  1.00  0.00           H  
HETATM   17  H2  UNL     1      -6.789   1.537  -1.395  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.112   2.007  -0.809  1.00  0.00           H  
HETATM   19  H4  UNL     1      -6.430  -0.516   0.181  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.911  -0.615  -1.505  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.299  -0.100   1.023  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.261  -1.544  -0.036  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.240   1.224  -0.774  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.224  -0.171  -1.902  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.947   0.039  -0.770  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.718  -1.350   1.277  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.448  -2.528   1.509  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.406  -0.980   2.407  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.540   0.229   0.594  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.607  -1.232  -0.477  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.141  -0.869   2.165  1.00  0.00           H  
HETATM   32  H17 UNL     1       2.066  -2.383   1.118  1.00  0.00           H  
HETATM   33  H18 UNL     1       4.044  -1.085   0.698  1.00  0.00           H  
HETATM   34  H19 UNL     1       2.958  -1.165  -0.770  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.010   1.085  -0.245  1.00  0.00           H  
HETATM   36  H21 UNL     1       3.004   1.210   1.207  1.00  0.00           H  
HETATM   37  H22 UNL     1       3.811   1.154  -1.776  1.00  0.00           H  
HETATM   38  H23 UNL     1       3.856   2.547  -0.656  1.00  0.00           H  
HETATM   39  H24 UNL     1       6.068   1.938  -0.953  1.00  0.00           H  
HETATM   40  H25 UNL     1       5.639   1.458   0.696  1.00  0.00           H  
HETATM   41  H26 UNL     1       6.988  -0.365  -0.108  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    6   25
CONECT    6    7   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   15   41
END
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SMILES for HMDB0302568 (9-Tetradecenal)

CCCCC=CCCCCCCCC=O
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INCHI for HMDB0302568 (9-Tetradecenal)

InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H26O
Average Molecular Weight210.361
Monoisotopic Molecular Weight210.198365457
IUPAC Nametetradec-9-enal
Traditional Nametetradec-9-enal
CAS Registry NumberNot Available
SMILES
CCCCC=CCCCCCCCC=O
InChI Identifier
InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3
InChI KeyANJAOCICJSRZSR-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.03ALOGPS
logP4.85ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity68.07 m³·mol⁻¹ChemAxon
Polarizability28.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+157.22832859911
AllCCS[M+H-H2O]+153.69132859911
AllCCS[M+Na]+161.46132859911
AllCCS[M+NH4]+160.51532859911
AllCCS[M-H]-160.92832859911
AllCCS[M+Na-2H]-162.33932859911
AllCCS[M+HCOO]-164.00932859911
DeepCCS[M+H]+158.79530932474
DeepCCS[M-H]-154.77930932474
DeepCCS[M-2H]-192.37830932474
DeepCCS[M+Na]+168.04130932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9-Tetradecenal,1TMS,isomer #1CCCCC=CCCCCCCC=CO[Si](C)(C)C1794.4Semi standard non polar33892256
9-Tetradecenal,1TMS,isomer #1CCCCC=CCCCCCCC=CO[Si](C)(C)C1718.5Standard non polar33892256
9-Tetradecenal,1TMS,isomer #1CCCCC=CCCCCCCC=CO[Si](C)(C)C1793.5Standard polar33892256
9-Tetradecenal,1TBDMS,isomer #1CCCCC=CCCCCCCC=CO[Si](C)(C)C(C)(C)C2008.6Semi standard non polar33892256
9-Tetradecenal,1TBDMS,isomer #1CCCCC=CCCCCCCC=CO[Si](C)(C)C(C)(C)C1915.3Standard non polar33892256
9-Tetradecenal,1TBDMS,isomer #1CCCCC=CCCCCCCC=CO[Si](C)(C)C(C)(C)C1899.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Tetradecenal 10V, Positive-QTOFsplash10-03di-1590000000-cba734085c7c8b606ad02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Tetradecenal 20V, Positive-QTOFsplash10-029x-9820000000-19bc45d30550cf6e04d82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Tetradecenal 40V, Positive-QTOFsplash10-052f-9300000000-40f731b9ebb17b44fe622016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Tetradecenal 10V, Negative-QTOFsplash10-0a4i-0090000000-051f197ceb26cb5476df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Tetradecenal 20V, Negative-QTOFsplash10-0a4i-2290000000-c3493a9574c875ee0c022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Tetradecenal 40V, Negative-QTOFsplash10-0006-9200000000-8ea10a1fabe4c920f4d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Tetradecenal 10V, Positive-QTOFsplash10-05o1-9200000000-b1558814cfc37d0760c12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Tetradecenal 20V, Positive-QTOFsplash10-067i-9000000000-e180b28ba04ea1d473822021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Tetradecenal 40V, Positive-QTOFsplash10-066u-9000000000-94da3a899a0b7688f5f62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Tetradecenal 10V, Negative-QTOFsplash10-0a4i-0090000000-0dbdc12059d461cc484f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Tetradecenal 20V, Negative-QTOFsplash10-0a4i-0090000000-f032c2c5388e4cde8b302021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Tetradecenal 40V, Negative-QTOFsplash10-00kf-9300000000-c1192dbc64733f971a7d2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005188
KNApSAcK IDNot Available
Chemspider ID55909
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62072
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available