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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:00:17 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041334

Secondary Accession Numbers

HMDB41334

Metabolite Identification

Common Name

8,11-Heptadecadienal

Description

8,11-Heptadecadienal 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. Based on a literature review a small amount of articles have been published on 8,11-Heptadecadienal.

Structure

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

HMDB0041334
     RDKit          3D
8,11-Heptadecadienal
 48 47  0  0  0  0  0  0  0  0999 V2000
    6.7363   -1.0299    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -0.8871    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    0.5292    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    0.6781   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -0.1213   -1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -0.1372   -2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    0.4262   -2.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    1.3060   -1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.6855   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    1.2728   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    0.7532   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -0.5213    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -1.3386    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.9217    2.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    0.2392    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -0.0445    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455    1.1233    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680    2.1434    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5035   -0.3587    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633   -2.0697    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127   -0.8552    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -1.5415   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.3366    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    1.2513    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    0.8266   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.7946   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.3317    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -1.2156   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.1468   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.7855   -3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    0.2152   -3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    2.2218   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    1.7235   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -0.2455   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    2.2130   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.6435   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    1.5942    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -0.3095    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -1.1804   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -1.7272    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -2.3307    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.8334    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -1.7974    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059    0.3298    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    1.1703    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -0.2005   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -0.9578    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9633    1.0640    1.0047 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
M  END


  Mrv0541 05061312352D          

 18 17  0  0  0  0            999 V2000
    0.1401    3.3809    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
    0.8546    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    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
  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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041334

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C\CCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6-,10-9+

> <INCHI_KEY>
JEBIMSVVDVTZIY-IXWMQOLASA-N

> <FORMULA>
C17H30O

> <MOLECULAR_WEIGHT>
250.4195

> <EXACT_MASS>
250.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.36041625891713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,11Z)-heptadeca-8,11-dienal

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
5.818691877000001

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.555380090596877

> <JCHEM_PKA_STRONGEST_BASIC>
-6.94430599963006

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
82.99239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,11Z)-heptadeca-8,11-dienal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041334
     RDKit          3D
8,11-Heptadecadienal
 48 47  0  0  0  0  0  0  0  0999 V2000
    6.7363   -1.0299    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -0.8871    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    0.5292    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    0.6781   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -0.1213   -1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -0.1372   -2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    0.4262   -2.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    1.3060   -1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.6855   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    1.2728   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    0.7532   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -0.5213    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -1.3386    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.9217    2.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    0.2392    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -0.0445    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455    1.1233    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680    2.1434    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5035   -0.3587    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633   -2.0697    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127   -0.8552    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -1.5415   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.3366    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    1.2513    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    0.8266   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.7946   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.3317    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -1.2156   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.1468   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.7855   -3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    0.2152   -3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    2.2218   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    1.7235   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -0.2455   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    2.2130   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.6435   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    1.5942    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -0.3095    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -1.1804   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -1.7272    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -2.3307    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.8334    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -1.7974    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059    0.3298    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    1.1703    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -0.2005   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -0.9578    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9633    1.0640    1.0047 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  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       0.262   6.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.595   2.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.929   1.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.929   0.151   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.263  -0.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.596   0.151   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.596   1.691   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   18  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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0041334
HETATM    1  C1  UNL     1       6.736  -1.030   1.334  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.422  -0.887   0.544  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.209   0.529   0.158  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.865   0.678  -0.580  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.876  -0.121  -1.801  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.716  -0.137  -2.652  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.582   0.426  -2.560  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.038   1.306  -1.546  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.182   0.686  -0.892  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.332   1.273  -0.948  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.618   0.753  -0.335  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.306  -0.521   0.322  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.309  -1.339   0.981  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.114  -0.922   2.119  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.044   0.239   1.935  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.042  -0.044   0.804  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.946   1.123   0.648  1.00  0.00           C  
HETATM   18  O1  UNL     1      -6.568   2.143   0.131  1.00  0.00           O  
HETATM   19  H1  UNL     1       7.503  -0.359   0.914  1.00  0.00           H  
HETATM   20  H2  UNL     1       7.063  -2.070   1.231  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.513  -0.855   2.399  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.555  -1.541  -0.356  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.628  -1.337   1.153  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.294   1.251   0.968  1.00  0.00           H  
HETATM   25  H7  UNL     1       5.967   0.827  -0.626  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.806   1.795  -0.776  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.122   0.332   0.155  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.170  -1.216  -1.548  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.807   0.147  -2.448  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.858  -0.785  -3.584  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.858   0.215  -3.410  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.615   2.222  -2.099  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.704   1.723  -0.837  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.042  -0.246  -0.391  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.385   2.213  -1.476  1.00  0.00           H  
HETATM   36  H18 UNL     1      -3.313   0.643  -1.200  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.917   1.594   0.328  1.00  0.00           H  
HETATM   38  H20 UNL     1      -1.452  -0.310   1.054  1.00  0.00           H  
HETATM   39  H21 UNL     1      -1.830  -1.180  -0.487  1.00  0.00           H  
HETATM   40  H22 UNL     1      -4.054  -1.727   0.187  1.00  0.00           H  
HETATM   41  H23 UNL     1      -2.785  -2.331   1.249  1.00  0.00           H  
HETATM   42  H24 UNL     1      -3.543  -0.833   3.086  1.00  0.00           H  
HETATM   43  H25 UNL     1      -4.812  -1.797   2.360  1.00  0.00           H  
HETATM   44  H26 UNL     1      -5.706   0.330   2.872  1.00  0.00           H  
HETATM   45  H27 UNL     1      -4.560   1.170   1.731  1.00  0.00           H  
HETATM   46  H28 UNL     1      -5.443  -0.201  -0.141  1.00  0.00           H  
HETATM   47  H29 UNL     1      -6.641  -0.958   1.023  1.00  0.00           H  
HETATM   48  H30 UNL     1      -7.963   1.064   1.005  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7    7   30
CONECT    7    8   31
CONECT    8    9   32   33
CONECT    9   10   10   34
CONECT   10   11   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   18   48
END

HMDB0041334
     RDKit          3D
8,11-Heptadecadienal
 48 47  0  0  0  0  0  0  0  0999 V2000
    6.7363   -1.0299    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -0.8871    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    0.5292    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    0.6781   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -0.1213   -1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -0.1372   -2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    0.4262   -2.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    1.3060   -1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.6855   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    1.2728   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    0.7532   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -0.5213    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -1.3386    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.9217    2.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    0.2392    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -0.0445    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455    1.1233    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680    2.1434    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5035   -0.3587    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633   -2.0697    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127   -0.8552    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -1.5415   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.3366    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    1.2513    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    0.8266   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.7946   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.3317    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -1.2156   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.1468   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.7855   -3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    0.2152   -3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    2.2218   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    1.7235   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -0.2455   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    2.2130   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.6435   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    1.5942    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -0.3095    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -1.1804   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -1.7272    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -2.3307    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.8334    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -1.7974    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059    0.3298    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    1.1703    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -0.2005   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -0.9578    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9633    1.0640    1.0047 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8,11-Heptadecadienal	MeSH

Chemical Formula

C₁₇H₃₀O

Average Molecular Weight

250.4195

Monoisotopic Molecular Weight

250.229665582

IUPAC Name

(8E,11Z)-heptadeca-8,11-dienal

Traditional Name

(8E,11Z)-heptadeca-8,11-dienal

CAS Registry Number

56797-42-3

SMILES

CCCCC\C=C/C\C=C\CCCCCCC=O

InChI Identifier

InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6-,10-9+

InChI Key

JEBIMSVVDVTZIY-IXWMQOLASA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041334)
Cell membrane (HMDB: HMDB0041334)

Biofluid or Excreta

Urine (HMDB: HMDB0041334)

Cellular substructure

Extracellular (HMDB: HMDB0041334)
Membrane (HMDB: HMDB0041334)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041334)

Source

Endogenous

Endogenous (HMDB: HMDB0041334)

Plant

Plant (HMDB: HMDB0041334)

Animal

Animal (HMDB: HMDB0041334)

Exogenous

Food

Food (HMDB: HMDB0041334)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041334)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041334)

Cellular process

Cell signaling (HMDB: HMDB0041334)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041334)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041334)

Nutrient

Nutrient (HMDB: HMDB0041334)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041334)

Emulsifier (HMDB: HMDB0041334)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.039 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.9e-05 g/L	ALOGPS
logP	6.64	ALOGPS
logP	5.82	ChemAxon
logS	-6.6	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	13	ChemAxon
Refractivity	82.99 m³·mol⁻¹	ChemAxon
Polarizability	32.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	171.942	31661259
DarkChem	[M-H]-	169.332	31661259
DeepCCS	[M+H]+	169.952	30932474
DeepCCS	[M-H]-	167.146	30932474
DeepCCS	[M-2H]-	202.577	30932474
DeepCCS	[M+Na]+	178.768	30932474
AllCCS	[M+H]+	169.3	32859911
AllCCS	[M+H-H2O]+	166.1	32859911
AllCCS	[M+NH4]+	172.4	32859911
AllCCS	[M+Na]+	173.2	32859911
AllCCS	[M-H]-	172.2	32859911
AllCCS	[M+Na-2H]-	173.7	32859911
AllCCS	[M+HCOO]-	175.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8,11-Heptadecadienal	CCCCC\C=C/C\C=C\CCCCCCC=O	2349.4	Standard polar	33892256
8,11-Heptadecadienal	CCCCC\C=C/C\C=C\CCCCCCC=O	1861.0	Standard non polar	33892256
8,11-Heptadecadienal	CCCCC\C=C/C\C=C\CCCCCCC=O	1880.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8,11-Heptadecadienal,1TMS,isomer #1	CCCCC/C=C\C/C=C/CCCCCC=CO[Si](C)(C)C	2076.3	Semi standard non polar	33892256
8,11-Heptadecadienal,1TMS,isomer #1	CCCCC/C=C\C/C=C/CCCCCC=CO[Si](C)(C)C	2000.3	Standard non polar	33892256
8,11-Heptadecadienal,1TBDMS,isomer #1	CCCCC/C=C\C/C=C/CCCCCC=CO[Si](C)(C)C(C)(C)C	2289.7	Semi standard non polar	33892256
8,11-Heptadecadienal,1TBDMS,isomer #1	CCCCC/C=C\C/C=C/CCCCCC=CO[Si](C)(C)C(C)(C)C	2196.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8,11-Heptadecadienal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h2e-7920000000-054aa390b8fa7336ee46	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,11-Heptadecadienal 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 - 8,11-Heptadecadienal 10V, Positive-QTOF	splash10-0udi-0190000000-d7c2f0947d1e3bc89e15	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,11-Heptadecadienal 20V, Positive-QTOF	splash10-0fl0-7960000000-6c8279e2cc389b87d083	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,11-Heptadecadienal 40V, Positive-QTOF	splash10-000f-8920000000-9b6b397df99986572318	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,11-Heptadecadienal 10V, Negative-QTOF	splash10-0002-0090000000-1647c9799f06a8fa3d99	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,11-Heptadecadienal 20V, Negative-QTOF	splash10-0002-1090000000-b6d23c33d327178ba133	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,11-Heptadecadienal 40V, Negative-QTOF	splash10-0006-9120000000-d64ebaa2749d7342e7aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,11-Heptadecadienal 10V, Positive-QTOF	splash10-0ue9-9750000000-171344142880e2c42e12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,11-Heptadecadienal 20V, Positive-QTOF	splash10-0apj-9200000000-65d497ad771bf699722a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,11-Heptadecadienal 40V, Positive-QTOF	splash10-05o4-9000000000-4a70d52383d8e01d881d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,11-Heptadecadienal 10V, Negative-QTOF	splash10-0002-0090000000-ae3c6075e88538564385	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,11-Heptadecadienal 20V, Negative-QTOF	splash10-0002-0090000000-2e0bffdb82f3d8a5c68c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,11-Heptadecadienal 40V, Negative-QTOF	splash10-0006-9510000000-fc19afdff24e7c057869	2021-09-22	Wishart 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

FDB021257

KNApSAcK ID

Not Available

Chemspider ID

30777562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753110

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1128601

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 8,11-Heptadecadienal (HMDB0041334)

MOL for HMDB0041334 (8,11-Heptadecadienal)

3D MOL for HMDB0041334 (8,11-Heptadecadienal)

3D SDF for HMDB0041334 (8,11-Heptadecadienal)

3D-SDF for HMDB0041334 (8,11-Heptadecadienal)

PDB for HMDB0041334 (8,11-Heptadecadienal)

3D PDB for HMDB0041334 (8,11-Heptadecadienal)

SMILES for HMDB0041334 (8,11-Heptadecadienal)

INCHI for HMDB0041334 (8,11-Heptadecadienal)

Structure for HMDB0041334 (8,11-Heptadecadienal)

3D Structure for HMDB0041334 (8,11-Heptadecadienal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra