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Showing metabocard for Tetradec-2-enal (HMDB0032525)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:16 UTC
Update Date2023-02-21 17:22:16 UTC
HMDB IDHMDB0032525
Secondary Accession Numbers
  • HMDB32525
Metabolite Identification
Common NameTetradec-2-enal
DescriptionTetradec-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032525 (Tetradec-2-enal)

  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
Download

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

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
Download

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

  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

$$$$
Download

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

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
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PDB for HMDB0032525 (Tetradec-2-enal)

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

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
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SMILES for HMDB0032525 (Tetradec-2-enal)

CCCCCCCCCCC\C=C\C=O
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INCHI for HMDB0032525 (Tetradec-2-enal)

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+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-2-TetradecenalHMDB
2-TetradecenalHMDB
2-Tetradecenal, eHMDB
trans-2-Tetradecen-1-alHMDB
Chemical FormulaC14H26O
Average Molecular Weight210.3556
Monoisotopic Molecular Weight210.198365454
IUPAC Name(2E)-tetradec-2-enal
Traditional Name(2E)-tetradec-2-enal
CAS Registry Number64461-99-0
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 KeyWHOZNOZYMBRCBL-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point299.00 to 300.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.76 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.866 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB010376
KNApSAcK IDNot Available
Chemspider ID4446487
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283366
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1052011
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.