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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:05 UTC

Update Date

2022-03-07 02:52:46 UTC

HMDB ID

HMDB0030965

Secondary Accession Numbers

HMDB30965

Metabolite Identification

Common Name

9-Octadecenal

Description

9-Octadecenal 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, 9-octadecenal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on 9-Octadecenal.

Structure

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

HMDB0030965
     RDKit          3D
9-Octadecenal
 53 52  0  0  0  0  0  0  0  0999 V2000
    4.7972   -2.0846    2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.0713    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    0.1732    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    1.1944    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395    1.8594    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    1.0923   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.2659   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.4869   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    0.5380   -2.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.5618   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    1.5868   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.2270   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    0.4783   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -0.8653   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -1.4491    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -0.6390    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0080   -1.3011    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -0.4856    3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235    0.5346    3.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -1.5165    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.7174    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911   -2.7318    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9005    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -1.5930    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -0.1362    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.6271    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    0.8143   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487    2.0390    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    2.7031   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.4851    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.6612    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    1.9108   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    0.9577   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995   -0.4655   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -1.1208   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -1.1186   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.3021   -2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -0.1976   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    2.3509   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    2.2328   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.6987   -3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    2.1713   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    0.4399   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    1.1215   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844   -0.8591   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -1.5590   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -2.4776    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -1.4655   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -0.6416    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041    0.4137    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -2.3090    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858   -1.4561    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180   -0.7925    3.9191 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  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  1  0
 18 19  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
M  END

  Mrv0541 05061305372D          

 19 18  0  0  0  0            999 V2000
   -4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  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  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  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030965

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9+

> <INCHI_KEY>
ZENZJGDPWWLORF-MDZDMXLPSA-N

> <FORMULA>
C18H34O

> <MOLECULAR_WEIGHT>
266.462

> <EXACT_MASS>
266.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.664004758686374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-octadec-9-enal

> <ALOGPS_LOGP>
7.44

> <JCHEM_LOGP>
6.625182198666668

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551183539798

> <JCHEM_PKA_STRONGEST_BASIC>
-6.94430599953159

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
86.4768

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-octadec-9-enoyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030965
     RDKit          3D
9-Octadecenal
 53 52  0  0  0  0  0  0  0  0999 V2000
    4.7972   -2.0846    2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.0713    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    0.1732    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    1.1944    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395    1.8594    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    1.0923   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.2659   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.4869   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    0.5380   -2.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.5618   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    1.5868   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.2270   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    0.4783   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -0.8653   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -1.4491    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -0.6390    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0080   -1.3011    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -0.4856    3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235    0.5346    3.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -1.5165    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.7174    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911   -2.7318    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9005    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -1.5930    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -0.1362    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.6271    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    0.8143   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487    2.0390    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    2.7031   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.4851    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.6612    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    1.9108   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    0.9577   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995   -0.4655   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -1.1208   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -1.1186   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.3021   -2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -0.1976   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    2.3509   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    2.2328   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.6987   -3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    2.1713   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    0.4399   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    1.1215   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844   -0.8591   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -1.5590   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -2.4776    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -1.4655   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -0.6416    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041    0.4137    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -2.3090    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858   -1.4561    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180   -0.7925    3.9191 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  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  1  0
 18 19  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  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      -7.741   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.407   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.073   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.739   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   19  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   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0030965
HETATM    1  C1  UNL     1       4.797  -2.085   2.446  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.575  -1.071   1.309  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.335   0.173   1.537  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.206   1.194   0.493  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.939   1.859   0.188  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.757   1.092  -0.259  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.989   0.266  -1.484  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.718  -0.487  -1.866  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.678   0.538  -2.122  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.479   0.562  -1.382  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.468   1.587  -1.671  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.817   1.227  -2.114  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.720   0.478  -1.222  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.365  -0.865  -0.739  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.515  -1.449   0.083  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.863  -0.639   1.292  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.008  -1.301   2.063  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.328  -0.486   3.243  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.724   0.535   3.483  1.00  0.00           O  
HETATM   20  H1  UNL     1       4.946  -1.516   3.387  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.887  -2.717   2.464  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.691  -2.732   2.206  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.522  -0.900   1.176  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.950  -1.593   0.402  1.00  0.00           H  
HETATM   25  H6  UNL     1       6.434  -0.136   1.599  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.076   0.627   2.536  1.00  0.00           H  
HETATM   27  H8  UNL     1       5.684   0.814  -0.491  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.949   2.039   0.757  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.106   2.703  -0.575  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.616   2.485   1.095  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.165   0.661   0.536  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.012   1.911  -0.663  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.197   0.958  -2.328  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.800  -0.465  -1.415  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.879  -1.121  -2.752  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.473  -1.119  -0.988  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.762   1.302  -2.878  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.525  -0.198  -0.625  1.00  0.00           H  
HETATM   39  H20 UNL     1      -1.075   2.351  -2.414  1.00  0.00           H  
HETATM   40  H21 UNL     1      -1.515   2.233  -0.719  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.713   0.699  -3.119  1.00  0.00           H  
HETATM   42  H23 UNL     1      -3.414   2.171  -2.409  1.00  0.00           H  
HETATM   43  H24 UNL     1      -4.731   0.440  -1.756  1.00  0.00           H  
HETATM   44  H25 UNL     1      -3.882   1.121  -0.282  1.00  0.00           H  
HETATM   45  H26 UNL     1      -2.484  -0.859  -0.048  1.00  0.00           H  
HETATM   46  H27 UNL     1      -3.182  -1.559  -1.569  1.00  0.00           H  
HETATM   47  H28 UNL     1      -4.199  -2.478   0.343  1.00  0.00           H  
HETATM   48  H29 UNL     1      -5.397  -1.465  -0.607  1.00  0.00           H  
HETATM   49  H30 UNL     1      -3.997  -0.642   2.002  1.00  0.00           H  
HETATM   50  H31 UNL     1      -5.104   0.414   1.092  1.00  0.00           H  
HETATM   51  H32 UNL     1      -5.635  -2.309   2.363  1.00  0.00           H  
HETATM   52  H33 UNL     1      -6.886  -1.456   1.423  1.00  0.00           H  
HETATM   53  H34 UNL     1      -7.118  -0.792   3.919  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   10   37
CONECT   10   11   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   19   53
END

HMDB0030965
     RDKit          3D
9-Octadecenal
 53 52  0  0  0  0  0  0  0  0999 V2000
    4.7972   -2.0846    2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.0713    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    0.1732    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    1.1944    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395    1.8594    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    1.0923   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.2659   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.4869   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    0.5380   -2.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.5618   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    1.5868   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.2270   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    0.4783   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -0.8653   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -1.4491    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -0.6390    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0080   -1.3011    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -0.4856    3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235    0.5346    3.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -1.5165    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.7174    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911   -2.7318    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9005    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -1.5930    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -0.1362    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.6271    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    0.8143   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487    2.0390    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    2.7031   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.4851    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.6612    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    1.9108   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    0.9577   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995   -0.4655   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -1.1208   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -1.1186   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.3021   -2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -0.1976   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    2.3509   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    2.2328   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.6987   -3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    2.1713   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    0.4399   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    1.1215   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844   -0.8591   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -1.5590   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -2.4776    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -1.4655   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -0.6416    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041    0.4137    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -2.3090    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858   -1.4561    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180   -0.7925    3.9191 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  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  1  0
 18 19  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octadecenyl aldehyde	HMDB
Olealdehyde	HMDB

Chemical Formula

C₁₈H₃₄O

Average Molecular Weight

266.462

Monoisotopic Molecular Weight

266.26096571

IUPAC Name

(9E)-octadec-9-enal

Traditional Name

(E)-octadec-9-enoyl

CAS Registry Number

5090-41-5

SMILES

CCCCCCCC\C=C\CCCCCCCC=O

InChI Identifier

InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9+

InChI Key

ZENZJGDPWWLORF-MDZDMXLPSA-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

Fatty aldehydes (LMFA06000099 )

Ontology

Physiological effect

Organoleptic effect

Odor

Fatty

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030965)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030965)

Source

Exogenous

Food

Food (HMDB: HMDB0030965)

Exogenous (HMDB: HMDB0030965)

Endogenous

Plant

Poaceae (HMDB: HMDB0030965)

Animal

Animal (HMDB: HMDB0030965)

Endogenous (HMDB: HMDB0030965)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030965)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030965)

Lipid metabolism pathway (HMDB: HMDB0030965)

Cellular process

Cell signaling (HMDB: HMDB0030965)

Biochemical process

Lipid transport (HMDB: HMDB0030965)

Role

Biological role

Energy source (HMDB: HMDB0030965)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030965)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	352.00 to 367.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.0079 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.637 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.7e-05 g/L	ALOGPS
logP	7.44	ALOGPS
logP	6.63	ChemAxon
logS	-7	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	15	ChemAxon
Refractivity	86.48 m³·mol⁻¹	ChemAxon
Polarizability	36.66 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]+	172.507	31661259
DarkChem	[M-H]-	173.482	31661259
DeepCCS	[M+H]+	177.38	30932474
DeepCCS	[M-H]-	173.361	30932474
DeepCCS	[M-2H]-	210.441	30932474
DeepCCS	[M+Na]+	186.319	30932474
AllCCS	[M+H]+	176.2	32859911
AllCCS	[M+H-H2O]+	173.2	32859911
AllCCS	[M+NH4]+	179.1	32859911
AllCCS	[M+Na]+	179.9	32859911
AllCCS	[M-H]-	177.2	32859911
AllCCS	[M+Na-2H]-	178.8	32859911
AllCCS	[M+HCOO]-	180.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Octadecenal	CCCCCCCC\C=C\CCCCCCCC=O	2404.0	Standard polar	33892256
9-Octadecenal	CCCCCCCC\C=C\CCCCCCCC=O	1967.9	Standard non polar	33892256
9-Octadecenal	CCCCCCCC\C=C\CCCCCCCC=O	1990.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Octadecenal,1TMS,isomer #1	CCCCCCCC/C=C/CCCCCCC=CO[Si](C)(C)C	2208.1	Semi standard non polar	33892256
9-Octadecenal,1TMS,isomer #1	CCCCCCCC/C=C/CCCCCCC=CO[Si](C)(C)C	2097.7	Standard non polar	33892256
9-Octadecenal,1TBDMS,isomer #1	CCCCCCCC/C=C/CCCCCCC=CO[Si](C)(C)C(C)(C)C	2430.8	Semi standard non polar	33892256
9-Octadecenal,1TBDMS,isomer #1	CCCCCCCC/C=C/CCCCCCC=CO[Si](C)(C)C(C)(C)C	2279.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Octadecenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-8920000000-75006e302f1637ccf8db	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Octadecenal 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 - 9-Octadecenal 10V, Positive-QTOF	splash10-014i-0190000000-fd370b24a756a65280b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenal 20V, Positive-QTOF	splash10-01ba-8890000000-c3a019fd21e8fc3c81c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenal 40V, Positive-QTOF	splash10-052f-9720000000-f882d7f954ed44ca45ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenal 10V, Negative-QTOF	splash10-014i-0090000000-c9e20a11be057d32b2ff	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenal 20V, Negative-QTOF	splash10-014i-1090000000-ae5686f6d9ccecf55b6e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenal 40V, Negative-QTOF	splash10-0006-9110000000-f120625cdf598b3fbb25	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenal 10V, Positive-QTOF	splash10-014i-5490000000-e08ed6c5acfaf0dca8a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenal 20V, Positive-QTOF	splash10-067j-9300000000-9827f31454823a254c70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenal 40V, Positive-QTOF	splash10-0a4l-9000000000-35632a8585aaea664aac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenal 10V, Negative-QTOF	splash10-014i-0090000000-e2c41c1577170b9e0b38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenal 20V, Negative-QTOF	splash10-014i-0090000000-d90f36326ae845ea12c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenal 40V, Negative-QTOF	splash10-05mo-9630000000-342ce8848d0179eb48c5	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

FDB002948

KNApSAcK ID

Not Available

Chemspider ID

4446502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283381

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1582131

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 9-Octadecenal (HMDB0030965)

MOL for HMDB0030965 (9-Octadecenal)

3D MOL for HMDB0030965 (9-Octadecenal)

3D SDF for HMDB0030965 (9-Octadecenal)

3D-SDF for HMDB0030965 (9-Octadecenal)

PDB for HMDB0030965 (9-Octadecenal)

3D PDB for HMDB0030965 (9-Octadecenal)

SMILES for HMDB0030965 (9-Octadecenal)

INCHI for HMDB0030965 (9-Octadecenal)

Structure for HMDB0030965 (9-Octadecenal)

3D Structure for HMDB0030965 (9-Octadecenal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra