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

2012-09-12 02:29:49 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040884

Secondary Accession Numbers

HMDB40884

Metabolite Identification

Common Name

(-)-1-Cyclohexyl-4-tricosanol

Description

(-)-1-Cyclohexyl-4-tricosanol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on (-)-1-Cyclohexyl-4-tricosanol.

Structure

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


  Mrv0541 05061312132D          

 30 30  0  0  0  0            999 V2000
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  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
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
M  END

HMDB0040884
     RDKit          3D
(-)-1-Cyclohexyl-4-tricosanol
 88 88  0  0  0  0  0  0  0  0999 V2000
   10.9404    0.4937   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6066   -0.0593   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9247   -1.0045    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -1.6801    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125   -2.5682    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509   -2.2720   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   -1.3019   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2831    0.0795   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689    1.1193    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    1.4849   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    0.5236   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -0.1449   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    0.8899    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.1176    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.0374    2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    1.8547    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163    1.0303    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    0.1579    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -0.7121    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    0.0414    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309    0.7940   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569    0.7127    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560    1.5557    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1328    1.2728    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636    0.8624   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6722    0.7752   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1329   -0.6222   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5816   -1.6195   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619   -1.6036   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5997   -0.4333   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4134    1.1309   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6846    1.1518   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5815   -0.3648   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0045   -0.4399   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    0.8681   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5894   -1.8342   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6183   -0.4860    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600   -2.4187    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362   -1.0128    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -3.4772    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167   -3.0619    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4396   -3.3035   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624   -2.0565   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -1.6533    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -1.4081   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    0.1033    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    0.3912   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    2.0752    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.9180    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    1.8643   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    2.4383   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    1.1865   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.1945   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.8006    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -0.8129   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.5209    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    1.5175   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -0.3536    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -0.6419    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    0.5055    3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.7615    2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    2.4966    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    2.5056    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    1.7970    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    0.4403    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    0.7305    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.5300    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -1.4172    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.2746    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -0.8354   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    0.1567   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    1.2407    2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418   -0.1190    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619    2.0551    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    2.5383    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    0.5901    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8043    2.2365    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659    1.6617   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7041    1.2665   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2531    1.3869   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2477   -0.6200   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0466   -0.9809   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0196   -1.4223    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9168   -2.6229   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6910   -1.5514    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690   -2.5245   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0860   -0.6438   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353   -0.4541   -1.9181 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
 20 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  1  0
 29 30  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
M  END


  Mrv0541 05061312132D          

 30 30  0  0  0  0            999 V2000
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  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
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040884

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)CCCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-29(30)27-22-25-28-23-19-18-20-24-28/h28-30H,2-27H2,1H3

> <INCHI_KEY>
NOUDABILYBTVKT-UHFFFAOYSA-N

> <FORMULA>
C29H58O

> <MOLECULAR_WEIGHT>
422.7702

> <EXACT_MASS>
422.448766478

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
60.51305844468698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclohexyltricosan-4-ol

> <ALOGPS_LOGP>
10.48

> <JCHEM_LOGP>
11.34822318933333

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484167035320105

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748253387509862

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
135.0461

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclohexyltricosan-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040884
     RDKit          3D
(-)-1-Cyclohexyl-4-tricosanol
 88 88  0  0  0  0  0  0  0  0999 V2000
   10.9404    0.4937   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6066   -0.0593   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9247   -1.0045    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -1.6801    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125   -2.5682    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509   -2.2720   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   -1.3019   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2831    0.0795   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689    1.1193    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    1.4849   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    0.5236   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -0.1449   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    0.8899    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.1176    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.0374    2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    1.8547    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163    1.0303    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    0.1579    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -0.7121    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    0.0414    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309    0.7940   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569    0.7127    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560    1.5557    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1328    1.2728    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636    0.8624   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6722    0.7752   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1329   -0.6222   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5816   -1.6195   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619   -1.6036   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5997   -0.4333   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4134    1.1309   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6846    1.1518   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5815   -0.3648   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0045   -0.4399   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    0.8681   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5894   -1.8342   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6183   -0.4860    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600   -2.4187    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362   -1.0128    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -3.4772    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167   -3.0619    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4396   -3.3035   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624   -2.0565   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -1.6533    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -1.4081   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    0.1033    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    0.3912   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    2.0752    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.9180    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    1.8643   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    2.4383   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    1.1865   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.1945   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.8006    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -0.8129   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.5209    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    1.5175   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -0.3536    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -0.6419    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    0.5055    3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.7615    2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    2.4966    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    2.5056    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    1.7970    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    0.4403    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    0.7305    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.5300    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -1.4172    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.2746    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -0.8354   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    0.1567   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    1.2407    2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418   -0.1190    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619    2.0551    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    2.5383    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    0.5901    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8043    2.2365    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659    1.6617   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7041    1.2665   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2531    1.3869   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2477   -0.6200   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0466   -0.9809   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0196   -1.4223    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9168   -2.6229   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6910   -1.5514    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690   -2.5245   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0860   -0.6438   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353   -0.4541   -1.9181 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
 20 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  1  0
 29 30  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  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      14.671  25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  25.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  24.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340  25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007  25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341  24.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675  25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008  24.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342  25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676  24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.009  25.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.013  23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.013  24.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.679  22.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.343  24.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.678  24.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.679  25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.345  23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.011  25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.677  25.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.344  25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.345  24.640   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.010  24.640   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      40.010  23.100   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   21                                                       
CONECT   18   19   20                                                       
CONECT   19   18   23                                                       
CONECT   20   18   24                                                       
CONECT   21   17   26                                                       
CONECT   22   25   27                                                       
CONECT   23   19   28                                                       
CONECT   24   20   28                                                       
CONECT   25   22   28                                                       
CONECT   26   21   29                                                       
CONECT   27   22   29                                                       
CONECT   28   23   24   25                                                  
CONECT   29   26   27   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0040884
HETATM    1  C1  UNL     1      10.940   0.494  -1.317  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.607  -0.059  -0.769  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.925  -1.005   0.324  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.849  -1.680   1.062  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.913  -2.568   0.427  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.951  -2.272  -0.606  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.840  -1.302  -0.354  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.283   0.079  -0.131  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.269   1.119   0.181  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.239   1.485  -0.780  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.242   0.524  -1.276  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.399  -0.145  -0.213  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.609   0.890   0.588  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.809   0.118   1.611  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.024   1.037   2.479  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.008   1.855   1.718  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.016   1.030   0.947  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.810   0.158   1.853  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.826  -0.712   1.229  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.925   0.041   0.456  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.431   0.794  -0.585  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.857   0.713   1.377  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.956   1.556   0.950  1.00  0.00           C  
HETATM   24  C23 UNL     1      -8.133   1.273   0.166  1.00  0.00           C  
HETATM   25  C24 UNL     1      -8.164   0.862  -1.235  1.00  0.00           C  
HETATM   26  C25 UNL     1      -9.672   0.775  -1.640  1.00  0.00           C  
HETATM   27  C26 UNL     1     -10.133  -0.622  -1.826  1.00  0.00           C  
HETATM   28  C27 UNL     1      -9.582  -1.619  -0.865  1.00  0.00           C  
HETATM   29  C28 UNL     1      -8.062  -1.604  -0.833  1.00  0.00           C  
HETATM   30  C29 UNL     1      -7.600  -0.433  -1.671  1.00  0.00           C  
HETATM   31  H1  UNL     1      11.413   1.131  -0.549  1.00  0.00           H  
HETATM   32  H2  UNL     1      10.685   1.152  -2.167  1.00  0.00           H  
HETATM   33  H3  UNL     1      11.581  -0.365  -1.601  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.005  -0.440  -1.602  1.00  0.00           H  
HETATM   35  H5  UNL     1       9.088   0.868  -0.390  1.00  0.00           H  
HETATM   36  H6  UNL     1      10.589  -1.834  -0.120  1.00  0.00           H  
HETATM   37  H7  UNL     1      10.618  -0.486   1.077  1.00  0.00           H  
HETATM   38  H8  UNL     1       9.460  -2.419   1.796  1.00  0.00           H  
HETATM   39  H9  UNL     1       8.436  -1.013   1.890  1.00  0.00           H  
HETATM   40  H10 UNL     1       8.545  -3.477   0.032  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.317  -3.062   1.310  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.440  -3.303  -0.886  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.462  -2.056  -1.593  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.220  -1.653   0.545  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.084  -1.408  -1.188  1.00  0.00           H  
HETATM   46  H16 UNL     1       7.086   0.103   0.629  1.00  0.00           H  
HETATM   47  H17 UNL     1       6.844   0.391  -1.091  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.876   2.075   0.379  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.861   0.918   1.220  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.793   1.864  -1.717  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.700   2.438  -0.464  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.449   1.186  -1.823  1.00  0.00           H  
HETATM   53  H23 UNL     1       3.512  -0.194  -2.035  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.985  -0.801   0.461  1.00  0.00           H  
HETATM   55  H25 UNL     1       1.689  -0.813  -0.750  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.329   1.521   1.148  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.999   1.518  -0.058  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.559  -0.354   2.298  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.208  -0.642   1.087  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.473   0.505   3.335  1.00  0.00           H  
HETATM   61  H31 UNL     1       0.708   1.761   2.934  1.00  0.00           H  
HETATM   62  H32 UNL     1      -0.487   2.497   0.986  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.541   2.506   2.410  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.627   1.797   0.393  1.00  0.00           H  
HETATM   65  H35 UNL     1      -1.489   0.440   0.196  1.00  0.00           H  
HETATM   66  H36 UNL     1      -3.236   0.731   2.729  1.00  0.00           H  
HETATM   67  H37 UNL     1      -2.065  -0.530   2.354  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.377  -1.417   0.512  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.355  -1.275   2.017  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.470  -0.835  -0.007  1.00  0.00           H  
HETATM   71  H41 UNL     1      -4.129   0.157  -1.302  1.00  0.00           H  
HETATM   72  H42 UNL     1      -5.262   1.241   2.228  1.00  0.00           H  
HETATM   73  H43 UNL     1      -6.342  -0.119   2.037  1.00  0.00           H  
HETATM   74  H44 UNL     1      -7.362   2.055   1.956  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.497   2.538   0.475  1.00  0.00           H  
HETATM   76  H46 UNL     1      -8.868   0.590   0.782  1.00  0.00           H  
HETATM   77  H47 UNL     1      -8.804   2.237   0.201  1.00  0.00           H  
HETATM   78  H48 UNL     1      -7.666   1.662  -1.847  1.00  0.00           H  
HETATM   79  H49 UNL     1      -9.704   1.266  -2.652  1.00  0.00           H  
HETATM   80  H50 UNL     1     -10.253   1.387  -0.948  1.00  0.00           H  
HETATM   81  H51 UNL     1     -11.248  -0.620  -1.664  1.00  0.00           H  
HETATM   82  H52 UNL     1     -10.047  -0.981  -2.895  1.00  0.00           H  
HETATM   83  H53 UNL     1     -10.020  -1.422   0.132  1.00  0.00           H  
HETATM   84  H54 UNL     1      -9.917  -2.623  -1.171  1.00  0.00           H  
HETATM   85  H55 UNL     1      -7.691  -1.551   0.211  1.00  0.00           H  
HETATM   86  H56 UNL     1      -7.669  -2.524  -1.309  1.00  0.00           H  
HETATM   87  H57 UNL     1      -8.086  -0.644  -2.696  1.00  0.00           H  
HETATM   88  H58 UNL     1      -6.535  -0.454  -1.918  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   22   70
CONECT   21   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   30   78
CONECT   26   27   79   80
CONECT   27   28   81   82
CONECT   28   29   83   84
CONECT   29   30   85   86
CONECT   30   87   88
END

HMDB0040884
     RDKit          3D
(-)-1-Cyclohexyl-4-tricosanol
 88 88  0  0  0  0  0  0  0  0999 V2000
   10.9404    0.4937   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6066   -0.0593   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9247   -1.0045    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -1.6801    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125   -2.5682    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509   -2.2720   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   -1.3019   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2831    0.0795   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689    1.1193    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    1.4849   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    0.5236   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -0.1449   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    0.8899    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.1176    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.0374    2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    1.8547    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163    1.0303    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    0.1579    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -0.7121    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    0.0414    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309    0.7940   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569    0.7127    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560    1.5557    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1328    1.2728    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636    0.8624   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6722    0.7752   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1329   -0.6222   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5816   -1.6195   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619   -1.6036   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5997   -0.4333   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4134    1.1309   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6846    1.1518   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5815   -0.3648   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0045   -0.4399   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    0.8681   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5894   -1.8342   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6183   -0.4860    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600   -2.4187    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362   -1.0128    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -3.4772    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167   -3.0619    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4396   -3.3035   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624   -2.0565   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -1.6533    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -1.4081   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    0.1033    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    0.3912   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    2.0752    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.9180    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    1.8643   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    2.4383   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    1.1865   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.1945   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.8006    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -0.8129   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.5209    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    1.5175   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -0.3536    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -0.6419    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    0.5055    3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.7615    2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    2.4966    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    2.5056    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    1.7970    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    0.4403    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    0.7305    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.5300    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -1.4172    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.2746    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -0.8354   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    0.1567   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    1.2407    2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418   -0.1190    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619    2.0551    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    2.5383    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    0.5901    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8043    2.2365    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659    1.6617   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7041    1.2665   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2531    1.3869   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2477   -0.6200   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0466   -0.9809   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0196   -1.4223    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9168   -2.6229   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6910   -1.5514    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690   -2.5245   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0860   -0.6438   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353   -0.4541   -1.9181 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
 20 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  1  0
 29 30  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₅₈O

Average Molecular Weight

422.7702

Monoisotopic Molecular Weight

422.448766478

IUPAC Name

1-cyclohexyltricosan-4-ol

Traditional Name

1-cyclohexyltricosan-4-ol

CAS Registry Number

151454-21-6

SMILES

CCCCCCCCCCCCCCCCCCCC(O)CCCC1CCCCC1

InChI Identifier

InChI=1S/C29H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-29(30)27-22-25-28-23-19-18-20-24-28/h28-30H,2-27H2,1H3

InChI Key

NOUDABILYBTVKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040884)
Cell membrane (HMDB: HMDB0040884)

Biofluid or Excreta

Urine (HMDB: HMDB0040884)

Cellular substructure

Membrane (HMDB: HMDB0040884)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040884)

Source

Endogenous

Endogenous (HMDB: HMDB0040884)

Animal

Animal (HMDB: HMDB0040884)

Exogenous

Food

Food (HMDB: HMDB0040884)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040884)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040884)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040884)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040884)

Nutrient

Nutrient (HMDB: HMDB0040884)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040884)

Emulsifier (HMDB: HMDB0040884)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	110 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.5e-08 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	1.3e-05 g/L	ALOGPS
logP	10.48	ALOGPS
logP	11.35	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	135.05 m³·mol⁻¹	ChemAxon
Polarizability	60.51 Å³	ChemAxon
Number of Rings	1	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]+	210.961	31661259
DarkChem	[M-H]-	212.105	31661259
DeepCCS	[M+H]+	211.616	30932474
DeepCCS	[M-H]-	209.066	30932474
DeepCCS	[M-2H]-	242.268	30932474
DeepCCS	[M+Na]+	217.959	30932474
AllCCS	[M+H]+	234.4	32859911
AllCCS	[M+H-H2O]+	232.6	32859911
AllCCS	[M+NH4]+	236.1	32859911
AllCCS	[M+Na]+	236.6	32859911
AllCCS	[M-H]-	213.4	32859911
AllCCS	[M+Na-2H]-	216.4	32859911
AllCCS	[M+HCOO]-	220.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-1-Cyclohexyl-4-tricosanol	CCCCCCCCCCCCCCCCCCCC(O)CCCC1CCCCC1	2758.3	Standard polar	33892256
(-)-1-Cyclohexyl-4-tricosanol	CCCCCCCCCCCCCCCCCCCC(O)CCCC1CCCCC1	3217.4	Standard non polar	33892256
(-)-1-Cyclohexyl-4-tricosanol	CCCCCCCCCCCCCCCCCCCC(O)CCCC1CCCCC1	3199.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-1-Cyclohexyl-4-tricosanol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(CCCC1CCCCC1)O[Si](C)(C)C	3203.3	Semi standard non polar	33892256
(-)-1-Cyclohexyl-4-tricosanol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(CCCC1CCCCC1)O[Si](C)(C)C(C)(C)C	3525.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ke9-3923100000-ed899f120f89ea6d0039	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol GC-MS (1 TMS) - 70eV, Positive	splash10-004i-9441300000-7754036c816993cab532	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol 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 - (-)-1-Cyclohexyl-4-tricosanol 10V, Positive-QTOF	splash10-0ab9-0001900000-930bc15abb4f310b399d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol 20V, Positive-QTOF	splash10-0c29-5968600000-033c74135ab8bf8dd61c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol 40V, Positive-QTOF	splash10-02al-7796000000-d89802896fab9cc8a872	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol 10V, Negative-QTOF	splash10-00di-0000900000-6aaa9f573d57a418f0a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol 20V, Negative-QTOF	splash10-00di-0010900000-f3704b896b36075e6bb8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol 40V, Negative-QTOF	splash10-05r1-2594200000-28096366b19b63737341	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol 10V, Negative-QTOF	splash10-00di-0000900000-cdf1753a838f46c41f22	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol 20V, Negative-QTOF	splash10-00di-0000900000-da84b652ef05acbb3d9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol 40V, Negative-QTOF	splash10-0fk9-6339800000-81cda405f42183fb2fa1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol 10V, Positive-QTOF	splash10-0ab9-3022900000-426563ba7b3b01483d29	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol 20V, Positive-QTOF	splash10-0a4i-9131400000-a8e4344dabed0e50e8fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-1-Cyclohexyl-4-tricosanol 40V, Positive-QTOF	splash10-052f-9000000000-4b0ba294110e50eb3b2e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020720

KNApSAcK ID

Not Available

Chemspider ID

35015038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129687293

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887391

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 (-)-1-Cyclohexyl-4-tricosanol (HMDB0040884)

MOL for HMDB0040884 ((-)-1-Cyclohexyl-4-tricosanol)

3D MOL for HMDB0040884 ((-)-1-Cyclohexyl-4-tricosanol)

3D SDF for HMDB0040884 ((-)-1-Cyclohexyl-4-tricosanol)

3D-SDF for HMDB0040884 ((-)-1-Cyclohexyl-4-tricosanol)

PDB for HMDB0040884 ((-)-1-Cyclohexyl-4-tricosanol)

3D PDB for HMDB0040884 ((-)-1-Cyclohexyl-4-tricosanol)

SMILES for HMDB0040884 ((-)-1-Cyclohexyl-4-tricosanol)

INCHI for HMDB0040884 ((-)-1-Cyclohexyl-4-tricosanol)

Structure for HMDB0040884 ((-)-1-Cyclohexyl-4-tricosanol)

3D Structure for HMDB0040884 ((-)-1-Cyclohexyl-4-tricosanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra