Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:05 UTC

Update Date

2022-03-07 02:52:15 UTC

HMDB ID

HMDB0029690

Secondary Accession Numbers

HMDB29690

Metabolite Identification

Common Name

Octacosanal

Description

Octacosanal, also known as montanaldehyde or N-octacosan-1-al, 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, octacosanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Octacosanal.

Structure

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

  Mrv0541 02241219152D          

 29 28  0  0  0  0            999 V2000
    0.6409   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.1600    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
  4  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

HMDB0029690
     RDKit          3D
Octacosanal
 85 84  0  0  0  0  0  0  0  0999 V2000
   -8.7678    4.1650    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682    3.0071    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1548    1.9117    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9531    0.6571    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8254   -0.2420    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4323    0.2443    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720   -0.9422    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -0.4841    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -0.0305   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -1.0965   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -2.3117   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -2.0563   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -3.4071   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -3.3233   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -2.8182   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -2.7169   -2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -1.7913   -1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -1.8013   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -0.9490    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703    0.5010    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.2497   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068    2.7108   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403    3.3194    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496    3.1993   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8611    1.9164   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494    1.3191    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503   -0.0040    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   -0.6171    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077   -1.6910    2.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9457    4.8739    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0962    3.7522    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5414    4.7010    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    2.8371    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0913    3.3872    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3608    1.6911    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1477    2.3458    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9084    0.0231    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9714    0.8375   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9963   -1.1616    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8764   -0.6766    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974    0.4255   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    1.0600    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -1.1812    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146   -1.7672    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -1.2172    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    0.4220    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772    0.8562   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    0.2189   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -0.6419   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601   -1.4053   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -2.7765   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -3.0406   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -1.3024   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -1.7321   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -4.0906   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -3.7468   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -4.4060   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -2.7822   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.8277   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -3.4628   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -3.7984   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -2.5562   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.7700   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -1.9837   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -2.8543    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -1.5159    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206   -1.3167    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -1.3094    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    0.8447    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.9545    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    1.1318   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629    0.8637   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    3.0742   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    3.1968   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    2.9861    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    4.4499    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017    3.9679    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477    3.6020   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    2.1342   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697    1.1792   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    1.3693    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    1.9931    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7720    0.2003    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262   -0.7230    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110   -0.1325    3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
M  END

  Mrv0541 02241219152D          

 29 28  0  0  0  0            999 V2000
    0.6409   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.1600    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
  4  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029690

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h28H,2-27H2,1H3

> <INCHI_KEY>
LVXORIXZNUNHGQ-UHFFFAOYSA-N

> <FORMULA>
C28H56O

> <MOLECULAR_WEIGHT>
408.7436

> <EXACT_MASS>
408.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
59.14652359195682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosanal

> <ALOGPS_LOGP>
10.59

> <JCHEM_LOGP>
11.432790505333333

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
131.3702

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029690
     RDKit          3D
Octacosanal
 85 84  0  0  0  0  0  0  0  0999 V2000
   -8.7678    4.1650    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682    3.0071    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1548    1.9117    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9531    0.6571    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8254   -0.2420    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4323    0.2443    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720   -0.9422    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -0.4841    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -0.0305   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -1.0965   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -2.3117   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -2.0563   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -3.4071   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -3.3233   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -2.8182   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -2.7169   -2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -1.7913   -1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -1.8013   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -0.9490    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703    0.5010    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.2497   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068    2.7108   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403    3.3194    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496    3.1993   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8611    1.9164   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494    1.3191    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503   -0.0040    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   -0.6171    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077   -1.6910    2.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9457    4.8739    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0962    3.7522    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5414    4.7010    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    2.8371    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0913    3.3872    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3608    1.6911    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1477    2.3458    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9084    0.0231    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9714    0.8375   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9963   -1.1616    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8764   -0.6766    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974    0.4255   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    1.0600    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -1.1812    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146   -1.7672    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -1.2172    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    0.4220    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772    0.8562   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    0.2189   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -0.6419   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601   -1.4053   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -2.7765   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -3.0406   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -1.3024   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -1.7321   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -4.0906   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -3.7468   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -4.4060   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -2.7822   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.8277   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -3.4628   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -3.7984   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -2.5562   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.7700   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -1.9837   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -2.8543    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -1.5159    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206   -1.3167    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -1.3094    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    0.8447    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.9545    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    1.1318   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629    0.8637   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    3.0742   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    3.1968   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    2.9861    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    4.4499    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017    3.9679    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477    3.6020   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    2.1342   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697    1.1792   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    1.3693    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    1.9931    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7720    0.2003    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262   -0.7230    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110   -0.1325    3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.196  -1.945   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.196  -0.448   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001   0.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.346  -0.448   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.346  -1.945   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.693  -2.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.693  -4.189   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.346  -4.938   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.001  -4.189   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.196  -4.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.543  -4.189   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.890  -4.938   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.237  -4.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.237  -2.693   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.890  -1.945   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.890  -0.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.237   0.299   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.237   1.945   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.890   2.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.543   1.945   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.346   2.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.196   4.189   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.001   4.938   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.346   4.189   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.346   2.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.693   1.945   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.890   2.693   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.237   1.795   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.237   0.299   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   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0029690
HETATM    1  C1  UNL     1      -8.768   4.165   2.246  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.168   3.007   1.410  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.155   1.912   1.483  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.953   0.657   0.759  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.825  -0.242   1.005  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.432   0.244   0.746  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.472  -0.942   1.048  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.074  -0.484   0.804  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.775  -0.031  -0.585  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.996  -1.097  -1.625  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.164  -2.312  -1.414  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.671  -2.056  -1.429  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.024  -3.407  -1.193  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.498  -3.323  -1.159  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.078  -2.818  -2.413  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.529  -2.717  -2.492  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.353  -1.791  -1.703  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.371  -1.801  -0.248  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.337  -0.949   0.465  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.370   0.501   0.435  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.602   1.250  -0.836  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.707   2.711  -0.594  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.740   3.319   0.228  1.00  0.00           C  
HETATM   24  C24 UNL     1       7.150   3.199  -0.184  1.00  0.00           C  
HETATM   25  C25 UNL     1       7.861   1.916  -0.170  1.00  0.00           C  
HETATM   26  C26 UNL     1       8.049   1.319   1.222  1.00  0.00           C  
HETATM   27  C27 UNL     1       8.750  -0.004   1.093  1.00  0.00           C  
HETATM   28  C28 UNL     1       8.949  -0.617   2.439  1.00  0.00           C  
HETATM   29  O1  UNL     1       9.508  -1.691   2.504  1.00  0.00           O  
HETATM   30  H1  UNL     1      -7.946   4.874   2.440  1.00  0.00           H  
HETATM   31  H2  UNL     1      -9.096   3.752   3.216  1.00  0.00           H  
HETATM   32  H3  UNL     1      -9.541   4.701   1.684  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.199   2.837   1.879  1.00  0.00           H  
HETATM   34  H5  UNL     1      -8.091   3.387   0.388  1.00  0.00           H  
HETATM   35  H6  UNL     1      -9.361   1.691   2.586  1.00  0.00           H  
HETATM   36  H7  UNL     1     -10.148   2.346   1.132  1.00  0.00           H  
HETATM   37  H8  UNL     1      -9.908   0.023   0.905  1.00  0.00           H  
HETATM   38  H9  UNL     1      -8.971   0.838  -0.373  1.00  0.00           H  
HETATM   39  H10 UNL     1      -7.996  -1.162   0.343  1.00  0.00           H  
HETATM   40  H11 UNL     1      -7.876  -0.677   2.048  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.297   0.425  -0.354  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.079   1.060   1.371  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.603  -1.181   2.120  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.815  -1.767   0.415  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.322  -1.217   1.194  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.920   0.422   1.463  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.377   0.856  -0.828  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.677   0.219  -0.608  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.865  -0.642  -2.606  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.060  -1.405  -1.550  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.392  -2.776  -0.434  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.360  -3.041  -2.228  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.345  -1.302  -0.711  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.451  -1.732  -2.489  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.380  -4.091  -1.968  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.348  -3.747  -0.189  1.00  0.00           H  
HETATM   57  H28 UNL     1       0.805  -4.406  -0.990  1.00  0.00           H  
HETATM   58  H29 UNL     1       0.797  -2.782  -0.277  1.00  0.00           H  
HETATM   59  H30 UNL     1       0.562  -1.828  -2.701  1.00  0.00           H  
HETATM   60  H31 UNL     1       0.755  -3.463  -3.309  1.00  0.00           H  
HETATM   61  H32 UNL     1       2.938  -3.798  -2.363  1.00  0.00           H  
HETATM   62  H33 UNL     1       2.859  -2.556  -3.594  1.00  0.00           H  
HETATM   63  H34 UNL     1       3.108  -0.770  -2.117  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.436  -1.984  -2.044  1.00  0.00           H  
HETATM   65  H36 UNL     1       3.523  -2.854   0.128  1.00  0.00           H  
HETATM   66  H37 UNL     1       2.356  -1.516   0.205  1.00  0.00           H  
HETATM   67  H38 UNL     1       5.421  -1.317   0.241  1.00  0.00           H  
HETATM   68  H39 UNL     1       4.279  -1.309   1.569  1.00  0.00           H  
HETATM   69  H40 UNL     1       5.165   0.845   1.167  1.00  0.00           H  
HETATM   70  H41 UNL     1       3.435   0.954   0.953  1.00  0.00           H  
HETATM   71  H42 UNL     1       3.634   1.132  -1.490  1.00  0.00           H  
HETATM   72  H43 UNL     1       5.363   0.864  -1.501  1.00  0.00           H  
HETATM   73  H44 UNL     1       3.659   3.074  -0.272  1.00  0.00           H  
HETATM   74  H45 UNL     1       4.749   3.197  -1.641  1.00  0.00           H  
HETATM   75  H46 UNL     1       5.588   2.986   1.303  1.00  0.00           H  
HETATM   76  H47 UNL     1       5.529   4.450   0.274  1.00  0.00           H  
HETATM   77  H48 UNL     1       7.802   3.968   0.373  1.00  0.00           H  
HETATM   78  H49 UNL     1       7.248   3.602  -1.256  1.00  0.00           H  
HETATM   79  H50 UNL     1       8.917   2.134  -0.558  1.00  0.00           H  
HETATM   80  H51 UNL     1       7.470   1.179  -0.878  1.00  0.00           H  
HETATM   81  H52 UNL     1       7.204   1.369   1.880  1.00  0.00           H  
HETATM   82  H53 UNL     1       8.837   1.993   1.728  1.00  0.00           H  
HETATM   83  H54 UNL     1       9.772   0.200   0.673  1.00  0.00           H  
HETATM   84  H55 UNL     1       8.226  -0.723   0.458  1.00  0.00           H  
HETATM   85  H56 UNL     1       8.611  -0.132   3.351  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   83   84
CONECT   28   29   29   85
END

HMDB0029690
     RDKit          3D
Octacosanal
 85 84  0  0  0  0  0  0  0  0999 V2000
   -8.7678    4.1650    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682    3.0071    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1548    1.9117    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9531    0.6571    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8254   -0.2420    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4323    0.2443    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720   -0.9422    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -0.4841    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -0.0305   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -1.0965   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -2.3117   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -2.0563   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -3.4071   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -3.3233   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -2.8182   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -2.7169   -2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -1.7913   -1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -1.8013   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -0.9490    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703    0.5010    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.2497   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068    2.7108   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403    3.3194    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496    3.1993   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8611    1.9164   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494    1.3191    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503   -0.0040    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   -0.6171    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077   -1.6910    2.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9457    4.8739    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0962    3.7522    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5414    4.7010    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    2.8371    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0913    3.3872    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3608    1.6911    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1477    2.3458    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9084    0.0231    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9714    0.8375   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9963   -1.1616    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8764   -0.6766    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974    0.4255   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    1.0600    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -1.1812    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146   -1.7672    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -1.2172    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    0.4220    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772    0.8562   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    0.2189   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -0.6419   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601   -1.4053   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -2.7765   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -3.0406   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -1.3024   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -1.7321   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -4.0906   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -3.7468   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -4.4060   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -2.7822   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.8277   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -3.4628   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -3.7984   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -2.5562   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.7700   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -1.9837   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -2.8543    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -1.5159    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206   -1.3167    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -1.3094    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    0.8447    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.9545    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    1.1318   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629    0.8637   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    3.0742   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    3.1968   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    2.9861    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    4.4499    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017    3.9679    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477    3.6020   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    2.1342   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697    1.1792   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    1.3693    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    1.9931    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7720    0.2003    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262   -0.7230    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110   -0.1325    3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Octacosanal	ChEBI
Montanaldehyde	ChEBI
Montanic aldehyde	ChEBI
N-Octacosan-1-al	ChEBI
N-Octacosanal	ChEBI

Chemical Formula

C₂₈H₅₆O

Average Molecular Weight

408.7436

Monoisotopic Molecular Weight

408.433116414

IUPAC Name

octacosanal

Traditional Name

octacosanal

CAS Registry Number

22725-64-0

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C28H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h28H,2-27H2,1H3

InChI Key

LVXORIXZNUNHGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty aldehyde (CHEBI:78441 )
2,3-saturated fatty aldehyde (CHEBI:78441 )
Fatty aldehydes (LMFA06000108 )
a fatty aldehyde (CPD-7884 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029690)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029690)

Source

Endogenous

Endogenous (HMDB: HMDB0029690)

Plant

Plant (HMDB: HMDB0029690)

Animal

Animal (HMDB: HMDB0029690)

Exogenous

Food

Food (HMDB: HMDB0029690)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0029690)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029690)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029690)

Lipid metabolism pathway (HMDB: HMDB0029690)

Cellular process

Cell signaling (HMDB: HMDB0029690)

Biochemical process

Lipid transport (HMDB: HMDB0029690)

Role

Biological role

Energy source (HMDB: HMDB0029690)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029690)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	410.00 to 411.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	4.7e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	13.659 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.9e-06 g/L	ALOGPS
logP	10.59	ALOGPS
logP	11.43	ChemAxon
logS	-7.7	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	26	ChemAxon
Refractivity	131.37 m³·mol⁻¹	ChemAxon
Polarizability	59.15 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]+	211.971	31661259
DarkChem	[M-H]-	212.016	31661259
DeepCCS	[M+H]+	204.743	30932474
DeepCCS	[M-H]-	202.193	30932474
DeepCCS	[M-2H]-	235.909	30932474
DeepCCS	[M+Na]+	211.261	30932474
AllCCS	[M+H]+	228.2	32859911
AllCCS	[M+H-H2O]+	226.3	32859911
AllCCS	[M+NH4]+	230.0	32859911
AllCCS	[M+Na]+	230.5	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	211.8	32859911
AllCCS	[M+HCOO]-	215.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octacosanal	CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O	3433.7	Standard polar	33892256
Octacosanal	CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O	3026.8	Standard non polar	33892256
Octacosanal	CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O	3042.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Octacosanal,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C	3214.9	Semi standard non polar	33892256
Octacosanal,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C	3132.6	Standard non polar	33892256
Octacosanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	3447.0	Semi standard non polar	33892256
Octacosanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	3255.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Octacosanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-074v-5950000000-0eeda6ae4cfe2538b295	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octacosanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octacosanal 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 - Octacosanal 10V, Positive-QTOF	splash10-0a4i-0004900000-174fcb8a9a87b9c23b92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanal 20V, Positive-QTOF	splash10-052f-5449200000-dc3d73eb8655bcdce78e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanal 40V, Positive-QTOF	splash10-052f-9566000000-ea6ba452b9086208c8be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanal 10V, Negative-QTOF	splash10-0a4i-0000900000-7897c640b4cde2806519	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanal 20V, Negative-QTOF	splash10-0a4i-2002900000-3fddede0ff0fae9c5fd6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanal 40V, Negative-QTOF	splash10-0006-9011000000-8c925009604ba07b6177	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanal 10V, Positive-QTOF	splash10-0a4i-4003900000-2bf7227fec872c9aed4e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanal 20V, Positive-QTOF	splash10-0a4i-9014200000-8bbd632c77ac72b3078d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanal 40V, Positive-QTOF	splash10-0a4l-9010000000-f8745465b2165751dc76	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanal 10V, Negative-QTOF	splash10-0a4i-0000900000-e5a8eb9c861e1fc20c24	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanal 20V, Negative-QTOF	splash10-0a4i-0001900000-b793f8a34e07efdd0f76	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanal 40V, Negative-QTOF	splash10-0a4l-9008300000-ff5eaa837ceb53414c0c	2021-09-24	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

FDB000876

KNApSAcK ID

C00057268

Chemspider ID

2341445

KEGG Compound ID

Not Available

BioCyc ID

CPD-7884

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084376

PDB ID

Not Available

ChEBI ID

78441

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1590971

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 Octacosanal (HMDB0029690)

MOL for HMDB0029690 (Octacosanal)

3D MOL for HMDB0029690 (Octacosanal)

3D SDF for HMDB0029690 (Octacosanal)

3D-SDF for HMDB0029690 (Octacosanal)

PDB for HMDB0029690 (Octacosanal)

3D PDB for HMDB0029690 (Octacosanal)

SMILES for HMDB0029690 (Octacosanal)

INCHI for HMDB0029690 (Octacosanal)

Structure for HMDB0029690 (Octacosanal)

3D Structure for HMDB0029690 (Octacosanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra