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

2017-03-21 06:10:04 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062379

Secondary Accession Numbers

HMDB62379

Metabolite Identification

Common Name

4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol

Description

3beta-hydroxylanost-8-en-32-al, also known as 32-oxo-24,25-dihydrolanosterol or lanosten-3-ol-32-al, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 3beta-hydroxylanost-8-en-32-al is considered to be a sterol lipid molecule. 3beta-hydroxylanost-8-en-32-al is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

15698824
  Mrv1652301231918342D          

 32 35  0  0  1  0            999 V2000
    2.0919   -2.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360   -1.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.1431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.9681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3617   -1.3862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220    0.1083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3550   -2.2456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    0.8925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8149   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5127    2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545    3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  1  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  1  0  0  0
  6 12  1  0  0  0  0
  6 18  1  1  0  0  0
  7 13  1  0  0  0  0
  7 15  1  1  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  6  0  0  0
 20 21  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0062379
     RDKit          3D
4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol
 82 85  0  0  0  0  0  0  0  0999 V2000
    6.2675    3.5316   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    2.0941   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585    1.3273   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    1.4227    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    0.0022    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -0.0411    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -1.4688    0.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6024   -2.0126    2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -1.6543   -0.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6505   -3.1119   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -3.0172   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -1.5748   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2715   -1.1732   -2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -0.3080   -2.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -1.1396   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.1291   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    1.1050    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.5458   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -0.9097    0.2301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3053   -1.1627    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    0.5057    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3763   -0.1444    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.9970    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    2.5115    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391    1.5532   -0.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1562    0.9146    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    0.5765   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -0.5374   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    1.2703   -2.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   -0.0016   -1.0178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8020   -1.5129   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -2.1170   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6621    3.7675    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    3.6773   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    4.2587   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    2.1368   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    1.1102   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190    1.9268   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    0.3765   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287    1.5253    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637    1.9933    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -0.6384    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -0.3656    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.3779   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.5346    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -2.0074    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -2.1918    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -3.0180    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -1.3078    2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -1.4991   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -3.5539    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -3.7118   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -3.6409   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -3.4555    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -1.6518   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    1.5857    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    1.9309   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    1.1958    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    0.5806   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -1.9077    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.2224    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -1.5797    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    0.6273    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -0.6547    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560   -0.9361    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    2.5240   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    2.2590    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    3.4638   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557    2.8482    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3795    2.1677   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0881    0.7000    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -1.2798   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -0.9369   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334   -0.0084   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    0.6414   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    1.5309   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    2.2458   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    0.2831   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.9344   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -1.8244   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -2.9098   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -2.6324    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 19  9  1  0
 30 21  1  0
 19 12  1  0
 32 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  6
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  6
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
M  END

15698824
  Mrv1652301231918342D          

 32 35  0  0  1  0            999 V2000
    2.0919   -2.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360   -1.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.1431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.9681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3617   -1.3862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220    0.1083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3550   -2.2456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    0.8925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8149   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5127    2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545    3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  1  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  1  0  0  0
  6 12  1  0  0  0  0
  6 18  1  1  0  0  0
  7 13  1  0  0  0  0
  7 15  1  1  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  6  0  0  0
 20 21  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062379

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h19-22,25-26,32H,8-18H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1

> <INCHI_KEY>
MKMLAQLNFVFNRK-PUXRVUTHSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.889037610564586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carbaldehyde

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
7.145328349

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378682543879

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069734690904996

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
134.48649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062379
     RDKit          3D
4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol
 82 85  0  0  0  0  0  0  0  0999 V2000
    6.2675    3.5316   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    2.0941   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585    1.3273   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    1.4227    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    0.0022    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -0.0411    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -1.4688    0.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6024   -2.0126    2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -1.6543   -0.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6505   -3.1119   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -3.0172   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -1.5748   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2715   -1.1732   -2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -0.3080   -2.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -1.1396   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.1291   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    1.1050    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.5458   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -0.9097    0.2301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3053   -1.1627    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    0.5057    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3763   -0.1444    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.9970    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    2.5115    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391    1.5532   -0.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1562    0.9146    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    0.5765   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -0.5374   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    1.2703   -2.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   -0.0016   -1.0178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8020   -1.5129   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -2.1170   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6621    3.7675    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    3.6773   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    4.2587   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    2.1368   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    1.1102   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190    1.9268   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    0.3765   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287    1.5253    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637    1.9933    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -0.6384    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -0.3656    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.3779   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.5346    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -2.0074    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -2.1918    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -3.0180    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -1.3078    2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -1.4991   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -3.5539    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -3.7118   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -3.6409   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -3.4555    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -1.6518   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    1.5857    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    1.9309   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    1.1958    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    0.5806   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -1.9077    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.2224    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -1.5797    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    0.6273    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -0.6547    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560   -0.9361    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    2.5240   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    2.2590    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    3.4638   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557    2.8482    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3795    2.1677   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0881    0.7000    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -1.2798   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -0.9369   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334   -0.0084   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    0.6414   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    1.5309   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    2.2458   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    0.2831   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.9344   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -1.8244   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -2.9098   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -2.6324    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 19  9  1  0
 30 21  1  0
 19 12  1  0
 32 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  6
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  6
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
M  END

HEADER    PROTEIN                                 23-JAN-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 15698824                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-19         0                                  
HETATM    1  O   UNK     0       3.905  -4.968   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      14.254  -3.522   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.211  -0.267   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.211  -1.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.142  -2.588   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.668   0.202   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.129  -4.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.877  -2.577   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.543  -1.807   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.877   0.503   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.668  -2.276   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.567  -1.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.689  -5.038   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.543  -0.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.519  -4.994   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.902  -4.181   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.714  -1.719   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.146   1.666   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.211   1.273   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.242  -4.203   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.254  -2.532   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.154  -1.048   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.737  -3.254   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.924  -6.375   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.464  -6.369   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.653   1.984   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.118   2.812   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.132   3.447   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.639   3.765   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.117   5.229   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.624   5.546   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.088   6.375   0.000  0.00  0.00           C+0
CONECT    1   20                                                            
CONECT    2   23                                                            
CONECT    3    4    6   10   19                                             
CONECT    4    3    8   11   23                                             
CONECT    5    7    9   17   22                                             
CONECT    6    3   12   18                                                  
CONECT    7    5   13   15                                                  
CONECT    8    4    9   16                                                  
CONECT    9    5    8   14                                                  
CONECT   10    3   14                                                       
CONECT   11    4   12                                                       
CONECT   12    6   11                                                       
CONECT   13    7   20   24   25                                             
CONECT   14    9   10                                                       
CONECT   15    7   16                                                       
CONECT   16    8   15                                                       
CONECT   17    5   21                                                       
CONECT   18    6   26   27                                                  
CONECT   19    3                                                            
CONECT   20    1   13   21                                                  
CONECT   21   17   20                                                       
CONECT   22    5                                                            
CONECT   23    2    4                                                       
CONECT   24   13                                                            
CONECT   25   13                                                            
CONECT   26   18   28                                                       
CONECT   27   18                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0062379
HETATM    1  C1  UNL     1       6.267   3.532  -0.316  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.733   2.094  -0.378  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.558   1.327  -1.390  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.913   1.423   0.973  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.411   0.002   0.983  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.909  -0.041   0.650  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.399  -1.469   0.652  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.602  -2.013   2.011  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.147  -1.654  -0.055  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.650  -3.112  -0.040  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.225  -3.017  -0.531  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.017  -1.575  -0.796  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.271  -1.173  -2.174  1.00  0.00           C  
HETATM   14  O1  UNL     1      -0.361  -0.308  -2.751  1.00  0.00           O  
HETATM   15  C14 UNL     1      -1.401  -1.140  -0.478  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.568   0.129  -0.116  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.488   1.105   0.010  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.882   0.546  -0.145  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.926  -0.910   0.230  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.305  -1.163   1.578  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.993   0.506   0.165  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.376  -0.144   1.465  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.100   1.997   0.321  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.486   2.512   0.311  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.539   1.553  -0.120  1.00  0.00           C  
HETATM   26  O2  UNL     1      -6.156   0.915   0.983  1.00  0.00           O  
HETATM   27  C25 UNL     1      -5.127   0.576  -1.167  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.185  -0.537  -1.175  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.287   1.270  -2.527  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.773  -0.002  -1.018  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.802  -1.513  -1.016  1.00  0.00           C  
HETATM   32  C30 UNL     1      -2.496  -2.117  -0.577  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.662   3.768   0.700  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.066   3.677  -1.066  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.452   4.259  -0.508  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.657   2.137  -0.651  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.535   1.110  -0.928  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.619   1.927  -2.312  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.016   0.377  -1.592  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.929   1.525   1.357  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.264   1.993   1.703  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.990  -0.638   0.287  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.519  -0.366   2.029  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.736   0.378  -0.344  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.455   0.535   1.494  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.196  -2.007   0.009  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.713  -2.192   2.152  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.170  -3.018   2.171  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.353  -1.308   2.831  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.364  -1.499  -1.165  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.715  -3.554   0.965  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.276  -3.712  -0.749  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.086  -3.641  -1.463  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.478  -3.455   0.208  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.074  -1.652  -2.718  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.535   1.586   1.029  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.591   1.931  -0.751  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.597   1.196   0.351  1.00  0.00           H  
HETATM   59  H27 UNL     1       1.166   0.581  -1.239  1.00  0.00           H  
HETATM   60  H28 UNL     1      -0.528  -1.908   1.541  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.164  -0.222   1.950  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.029  -1.580   2.315  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.718   0.627   2.216  1.00  0.00           H  
HETATM   64  H32 UNL     1      -2.524  -0.655   1.969  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.156  -0.936   1.344  1.00  0.00           H  
HETATM   66  H34 UNL     1      -2.521   2.524  -0.473  1.00  0.00           H  
HETATM   67  H35 UNL     1      -2.572   2.259   1.279  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.560   3.464  -0.293  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.756   2.848   1.356  1.00  0.00           H  
HETATM   70  H38 UNL     1      -6.380   2.168  -0.565  1.00  0.00           H  
HETATM   71  H39 UNL     1      -7.088   0.700   0.810  1.00  0.00           H  
HETATM   72  H40 UNL     1      -5.996  -1.280  -1.955  1.00  0.00           H  
HETATM   73  H41 UNL     1      -6.371  -0.937  -0.177  1.00  0.00           H  
HETATM   74  H42 UNL     1      -7.133  -0.008  -1.486  1.00  0.00           H  
HETATM   75  H43 UNL     1      -4.903   0.641  -3.340  1.00  0.00           H  
HETATM   76  H44 UNL     1      -6.360   1.531  -2.630  1.00  0.00           H  
HETATM   77  H45 UNL     1      -4.741   2.246  -2.432  1.00  0.00           H  
HETATM   78  H46 UNL     1      -3.164   0.283  -1.928  1.00  0.00           H  
HETATM   79  H47 UNL     1      -4.602  -1.934  -0.375  1.00  0.00           H  
HETATM   80  H48 UNL     1      -4.034  -1.824  -2.063  1.00  0.00           H  
HETATM   81  H49 UNL     1      -2.212  -2.910  -1.298  1.00  0.00           H  
HETATM   82  H50 UNL     1      -2.597  -2.632   0.417  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8    9   46
CONECT    8   47   48   49
CONECT    9   10   19   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   15   19
CONECT   13   14   14   55
CONECT   15   16   16   32
CONECT   16   17   21
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20
CONECT   20   60   61   62
CONECT   21   22   23   30
CONECT   22   63   64   65
CONECT   23   24   66   67
CONECT   24   25   68   69
CONECT   25   26   27   70
CONECT   26   71
CONECT   27   28   29   30
CONECT   28   72   73   74
CONECT   29   75   76   77
CONECT   30   31   78
CONECT   31   32   79   80
CONECT   32   81   82
END

HMDB0062379
     RDKit          3D
4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol
 82 85  0  0  0  0  0  0  0  0999 V2000
    6.2675    3.5316   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    2.0941   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585    1.3273   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    1.4227    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    0.0022    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -0.0411    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -1.4688    0.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6024   -2.0126    2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -1.6543   -0.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6505   -3.1119   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -3.0172   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -1.5748   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2715   -1.1732   -2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -0.3080   -2.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -1.1396   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.1291   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    1.1050    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.5458   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -0.9097    0.2301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3053   -1.1627    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    0.5057    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3763   -0.1444    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.9970    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    2.5115    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391    1.5532   -0.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1562    0.9146    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    0.5765   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -0.5374   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    1.2703   -2.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   -0.0016   -1.0178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8020   -1.5129   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -2.1170   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6621    3.7675    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    3.6773   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    4.2587   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    2.1368   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    1.1102   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190    1.9268   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    0.3765   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287    1.5253    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637    1.9933    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -0.6384    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -0.3656    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.3779   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.5346    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -2.0074    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -2.1918    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -3.0180    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -1.3078    2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -1.4991   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -3.5539    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -3.7118   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -3.6409   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -3.4555    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -1.6518   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    1.5857    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    1.9309   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    1.1958    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    0.5806   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -1.9077    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.2224    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -1.5797    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    0.6273    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -0.6547    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560   -0.9361    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    2.5240   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    2.2590    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    3.4638   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557    2.8482    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3795    2.1677   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0881    0.7000    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -1.2798   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -0.9369   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334   -0.0084   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    0.6414   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    1.5309   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    2.2458   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    0.2831   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.9344   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -1.8244   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -2.9098   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -2.6324    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 19  9  1  0
 30 21  1  0
 19 12  1  0
 32 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  6
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  6
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-beta-Hydroxylanost-8-en-32-aldehyde	ChEBI
32-oxo-24,25-Dihydrolanosterol	ChEBI
4,4-Dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol	ChEBI
4,4-Dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol	ChEBI
Lanosten-3-ol-32-al	ChEBI
3-b-Hydroxylanost-8-en-32-aldehyde	Generator
3-Β-hydroxylanost-8-en-32-aldehyde	Generator
4,4-Dimethyl-14a-formyl-5a-cholest-8-en-3b-ol	Generator
4,4-Dimethyl-14α-formyl-5α-cholest-8-en-3β-ol	Generator
4,4-Dimethyl-14a-formyl-5a-cholesta-8-en-3b-ol	Generator
4,4-Dimethyl-14α-formyl-5α-cholesta-8-en-3β-ol	Generator
3b-Hydroxylanost-8-en-32-al	Generator
3Β-hydroxylanost-8-en-32-al	Generator
3-Hydroxylanost-8-en-32-al	HMDB
32-oxo-DHL	HMDB
Lanosterol-32-aldehyde	HMDB

Chemical Formula

C₃₀H₅₀O₂

Average Molecular Weight

442.728

Monoisotopic Molecular Weight

442.38108085

IUPAC Name

(2S,5S,7R,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carbaldehyde

Traditional Name

(2S,5S,7R,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carbaldehyde

CAS Registry Number

59200-40-7

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3

InChI Identifier

InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h19-22,25-26,32H,8-18H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1

InChI Key

MKMLAQLNFVFNRK-PUXRVUTHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

aldehyde (CHEBI:87060 )
3beta-sterol (CHEBI:87060 )
tetracyclic triterpenoid (CHEBI:87060 )
Cholesterol and derivatives (LMST01010223 )

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Kandutsch-Russell Pathway (Cholesterol Biosynthesis) (PathBank: SMP0121060)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0004 g/l	ALOGPS
LogP	6.74	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.74	ALOGPS
logP	7.15	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.49 m³·mol⁻¹	ChemAxon
Polarizability	55.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.878	31661259
DarkChem	[M-H]-	201.632	31661259
DeepCCS	[M-2H]-	240.98	30932474
DeepCCS	[M+Na]+	215.169	30932474
AllCCS	[M+H]+	214.7	32859911
AllCCS	[M+H-H2O]+	213.0	32859911
AllCCS	[M+NH4]+	216.2	32859911
AllCCS	[M+Na]+	216.7	32859911
AllCCS	[M-H]-	210.5	32859911
AllCCS	[M+Na-2H]-	212.9	32859911
AllCCS	[M+HCOO]-	215.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3	2982.6	Standard polar	33892256
4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3	3468.5	Standard non polar	33892256
4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3	3495.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3	3395.3	Semi standard non polar	33892256
4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC3	3623.7	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 - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fu-2106900000-33621e6e3327527b9109	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0f72-4001910000-d202c5117621762ba6e9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 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 - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 10V, Positive-QTOF	splash10-004l-0002900000-c5715ccffc64d519b56e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 20V, Positive-QTOF	splash10-05r3-4219700000-bdb7f7c90f1377b5b590	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 40V, Positive-QTOF	splash10-0pvi-7529500000-d40e12bde1700ee33b89	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 10V, Negative-QTOF	splash10-0006-0000900000-02c130dfadb63b68b904	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 20V, Negative-QTOF	splash10-0006-0000900000-8b3dc88ec440caa3a1e2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 40V, Negative-QTOF	splash10-06vj-2015900000-3057ea95116c9a8135ea	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 10V, Negative-QTOF	splash10-0006-0000900000-849799f7ece1fdb1b84b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 20V, Negative-QTOF	splash10-0006-0000900000-0f95ba2b480f6e500e2a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 40V, Negative-QTOF	splash10-01p7-0003900000-9092e468d9b51cda79a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 10V, Positive-QTOF	splash10-0006-1003900000-b9a5975efde94551854d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 20V, Positive-QTOF	splash10-0c03-9118700000-d9eaa2ff78bdbfc1966a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol 40V, Positive-QTOF	splash10-05mx-9535000000-3a39b7216f2a3be96b67	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-8608

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15698824

PDB ID

Not Available

ChEBI ID

87060

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol (HMDB0062379)

MOL for HMDB0062379 (4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol)

3D MOL for HMDB0062379 (4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol)

3D SDF for HMDB0062379 (4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol)

3D-SDF for HMDB0062379 (4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol)

PDB for HMDB0062379 (4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol)

3D PDB for HMDB0062379 (4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol)

SMILES for HMDB0062379 (4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol)

INCHI for HMDB0062379 (4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol)

Structure for HMDB0062379 (4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol)

3D Structure for HMDB0062379 (4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra