Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:09 UTC

HMDB ID

HMDB0001286

Secondary Accession Numbers

HMDB01286

Metabolite Identification

Common Name

4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol

Description

4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol (14-demethyllanosterol) is an intermediate in sterol biosynthesis. In particular, it is an intermediate in the conversion of lanosterol to zymosterol. 4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol is a substrate for C-4 methyl sterol oxidase, NAD(P)-dependent steroid dehydrogenase, Cytochrome P450 51A1 and Delta(14)-sterol reductase.

Structure

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


  Mrv1652309042000212D          

 32 35  0  0  1  0            999 V2000
   10.1555   -5.8786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3039   -4.6325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8688   -5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -5.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1555   -6.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5820   -5.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0172   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4438   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422   -7.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0172   -3.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4422   -5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8688   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8688   -7.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820   -6.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -6.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7204   -5.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1555   -5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8193   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985   -7.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3251   -6.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4168   -7.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9214   -7.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1021   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840   -4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5506   -3.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 22  1  1  0  0  0
 10  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 23  1  1  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
 14  3  1  0  0  0  0
  6  4  1  0  0  0  0
 15  4  1  0  0  0  0
 11  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 12  7  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9  8  1  0  0  0  0
 19  9  1  0  0  0  0
 14 10  1  0  0  0  0
 20 11  1  0  0  0  0
 12 26  1  6  0  0  0
 21 13  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  2  0  0  0  0
 21 20  1  0  0  0  0
 20 25  1  1  0  0  0
  4 27  1  6  0  0  0
  5 28  1  6  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 31 24  1  0  0  0  0
 32 24  1  0  0  0  0
M  END

HMDB0001286
     RDKit          3D
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.5562    1.0572   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    0.9541    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661    1.0174    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.8032    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    0.7307    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -0.5889    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -1.0536    0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1518   -2.4684    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.2082    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    1.2098    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    1.5891   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    0.6576    0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3297    0.6131   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -0.5618    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -1.8286    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -1.6960    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -0.6367   -0.0003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8395   -0.9378   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -0.5886   -0.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4918   -0.5982   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -1.8181    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -1.8082   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393   -0.4630   -0.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4277    0.0055   -1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    0.5613    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    0.1260    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    1.8799    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.6170    0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4804    1.8583   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    1.8535   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    1.9604   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    0.1857   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.1322   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.2373    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0427    2.0377    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246    0.9218    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    0.7272    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.9245   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    1.6176    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -0.6412    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767   -1.3350    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -1.1763   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -2.8805    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -3.1827   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -2.4174    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -0.1848    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    1.3657   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    1.9121    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.2719   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    2.6493   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.9106    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -2.2949    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -2.5495   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -1.4316    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -2.7387    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -0.6261   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.5194   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -2.0558   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -0.8620   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.4148   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.3155   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -2.6957   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -1.9577    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -2.4926    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -2.3027   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459   -0.5675    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2636    0.9595   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907   -0.9123    2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    0.2086    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    0.7599    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499    2.4494    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491    2.4952   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043    1.6521    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    0.6716    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    2.0673   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    2.7144    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    2.7261    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    2.0878   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
 30 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  1
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  1
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
M  END


  Mrv1652309042000212D          

 32 35  0  0  1  0            999 V2000
   10.1555   -5.8786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3039   -4.6325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8688   -5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -5.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1555   -6.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5820   -5.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0172   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4438   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422   -7.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0172   -3.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4422   -5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8688   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8688   -7.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820   -6.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -6.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7204   -5.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1555   -5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8193   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985   -7.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3251   -6.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4168   -7.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9214   -7.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1021   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840   -4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5506   -3.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 22  1  1  0  0  0
 10  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 23  1  1  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
 14  3  1  0  0  0  0
  6  4  1  0  0  0  0
 15  4  1  0  0  0  0
 11  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 12  7  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9  8  1  0  0  0  0
 19  9  1  0  0  0  0
 14 10  1  0  0  0  0
 20 11  1  0  0  0  0
 12 26  1  6  0  0  0
 21 13  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  2  0  0  0  0
 21 20  1  0  0  0  0
 20 25  1  1  0  0  0
  4 27  1  6  0  0  0
  5 28  1  6  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 31 24  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001286

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC([C@H](C)CCC=C(C)C)[C@@]1(C)CCC1=C2CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22?,23+,25+,26+,28-,29-/m1/s1

> <INCHI_KEY>
CHGIKSSZNBCNDW-GKBRUXRCSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.05100510318681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.14

> <JCHEM_LOGP>
7.406625401

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378682644714

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069736421120196

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.06959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0001286
     RDKit          3D
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.5562    1.0572   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    0.9541    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661    1.0174    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.8032    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    0.7307    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -0.5889    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -1.0536    0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1518   -2.4684    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.2082    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    1.2098    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    1.5891   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    0.6576    0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3297    0.6131   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -0.5618    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -1.8286    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -1.6960    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -0.6367   -0.0003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8395   -0.9378   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -0.5886   -0.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4918   -0.5982   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -1.8181    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -1.8082   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393   -0.4630   -0.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4277    0.0055   -1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    0.5613    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    0.1260    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    1.8799    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.6170    0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4804    1.8583   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    1.8535   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    1.9604   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    0.1857   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.1322   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.2373    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0427    2.0377    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246    0.9218    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    0.7272    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.9245   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    1.6176    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -0.6412    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767   -1.3350    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -1.1763   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -2.8805    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -3.1827   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -2.4174    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -0.1848    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    1.3657   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    1.9121    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.2719   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    2.6493   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.9106    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -2.2949    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -2.5495   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -1.4316    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -2.7387    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -0.6261   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.5194   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -2.0558   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -0.8620   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.4148   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.3155   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -2.6957   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -1.9577    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -2.4926    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -2.3027   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459   -0.5675    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2636    0.9595   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907   -0.9123    2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    0.2086    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    0.7599    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499    2.4494    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491    2.4952   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043    1.6521    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    0.6716    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    2.0673   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    2.7144    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    2.7261    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    2.0878   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
 30 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  1
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  1
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      18.957 -10.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.967  -8.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.288 -10.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.967 -10.203   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.957 -12.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.620 -10.973   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.299  -7.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.630  -5.551   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.962  -6.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.620  -7.877   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.625 -13.283   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.299  -6.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.625 -10.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.288  -8.647   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.630 -10.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.288 -13.283   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.620 -12.513   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.630  -8.647   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.293  -5.551   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.278 -12.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.278 -10.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.957  -9.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.967  -7.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.529  -6.337   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.931 -13.299   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.967  -5.551   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      23.007 -11.819   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      19.445 -13.934   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      18.520 -14.731   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.991 -14.805   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.463  -7.876   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.894  -5.625   0.000  0.00  0.00           C+0
CONECT    1    3    5   13   22                                             
CONECT    2   10    7   23    4                                             
CONECT    3    1    6   14                                                  
CONECT    4    2    6   15   27                                             
CONECT    5    1   11   16   28                                             
CONECT    6    3    4   17                                                  
CONECT    7    2   12   18                                                  
CONECT    8   12    9                                                       
CONECT    9    8   19                                                       
CONECT   10    2   14                                                       
CONECT   11    5   20   29   30                                             
CONECT   12    7    8   26                                                  
CONECT   13    1   21                                                       
CONECT   14    3   10                                                       
CONECT   15    4   18                                                       
CONECT   16    5   17                                                       
CONECT   17    6   16                                                       
CONECT   18    7   15                                                       
CONECT   19    9   24                                                       
CONECT   20   11   21   25                                                  
CONECT   21   13   20                                                       
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24   19   31   32                                                  
CONECT   25   20                                                            
CONECT   26   12                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29   11                                                            
CONECT   30   11                                                            
CONECT   31   24                                                            
CONECT   32   24                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0001286
HETATM    1  C1  UNL     1       7.556   1.057  -1.319  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.658   0.954   0.159  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.966   1.017   0.856  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.562   0.803   0.865  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.180   0.731   0.205  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.647  -0.589   0.587  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.330  -1.054   0.075  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.152  -2.468   0.686  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.204  -0.208   0.493  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.314   1.210   0.002  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.915   1.589  -0.558  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.095   0.658   0.294  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.330   0.613  -0.066  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.923  -0.562   0.028  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.290  -1.829   0.415  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.169  -1.696   0.787  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.847  -0.637  -0.000  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.840  -0.938  -1.486  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.370  -0.589  -0.291  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.492  -0.598  -1.777  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.054  -1.818   0.245  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.490  -1.808  -0.138  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.139  -0.463  -0.173  1.00  0.00           C  
HETATM   24  O1  UNL     1      -6.428   0.006  -1.444  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.401   0.561   0.676  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.668   0.126   2.126  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.116   1.880   0.505  1.00  0.00           C  
HETATM   28  C27 UNL     1      -3.946   0.617   0.406  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.480   1.858  -0.299  1.00  0.00           C  
HETATM   30  C29 UNL     1      -2.000   1.853  -0.501  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.947   1.960  -1.533  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.012   0.186  -1.729  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.562   1.132  -1.798  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.019   0.237   1.624  1.00  0.00           H  
HETATM   35  H5  UNL     1       9.043   2.038   1.304  1.00  0.00           H  
HETATM   36  H6  UNL     1       9.825   0.922   0.165  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.621   0.727   1.936  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.331   0.924  -0.855  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.684   1.618   0.704  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.688  -0.641   1.720  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.477  -1.335   0.316  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.324  -1.176  -1.035  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.180  -2.880   0.945  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.764  -3.183  -0.037  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.648  -2.417   1.665  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.112  -0.185   1.612  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.983   1.366  -0.845  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.470   1.912   0.869  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.811   1.272  -1.612  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.702   2.649  -0.431  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.271   0.911   1.351  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.799  -2.295   1.309  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.407  -2.550  -0.441  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.239  -1.432   1.863  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.570  -2.739   0.617  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.094  -0.626  -1.978  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.681  -0.519  -2.036  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.900  -2.056  -1.609  1.00  0.00           H  
HETATM   59  H29 UNL     1      -2.513  -0.862  -2.282  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.180  -1.415  -2.137  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.825   0.316  -2.256  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.574  -2.696  -0.279  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.952  -1.958   1.325  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.016  -2.493   0.596  1.00  0.00           H  
HETATM   65  H35 UNL     1      -5.704  -2.303  -1.129  1.00  0.00           H  
HETATM   66  H36 UNL     1      -7.146  -0.567   0.334  1.00  0.00           H  
HETATM   67  H37 UNL     1      -6.264   0.959  -1.547  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.991  -0.912   2.197  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.707   0.209   2.715  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.396   0.760   2.629  1.00  0.00           H  
HETATM   71  H41 UNL     1      -6.050   2.449   1.478  1.00  0.00           H  
HETATM   72  H42 UNL     1      -5.749   2.495  -0.308  1.00  0.00           H  
HETATM   73  H43 UNL     1      -7.204   1.652   0.397  1.00  0.00           H  
HETATM   74  H44 UNL     1      -3.440   0.672   1.421  1.00  0.00           H  
HETATM   75  H45 UNL     1      -3.993   2.067  -1.253  1.00  0.00           H  
HETATM   76  H46 UNL     1      -3.809   2.714   0.368  1.00  0.00           H  
HETATM   77  H47 UNL     1      -1.588   2.726   0.056  1.00  0.00           H  
HETATM   78  H48 UNL     1      -1.767   2.088  -1.583  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   17   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   17   51
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18
CONECT   18   56   57   58
CONECT   19   20   21   28
CONECT   20   59   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   27   28
CONECT   26   68   69   70
CONECT   27   71   72   73
CONECT   28   29   74
CONECT   29   30   75   76
CONECT   30   77   78
END

HMDB0001286
     RDKit          3D
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.5562    1.0572   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    0.9541    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661    1.0174    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.8032    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    0.7307    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -0.5889    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -1.0536    0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1518   -2.4684    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.2082    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    1.2098    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    1.5891   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    0.6576    0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3297    0.6131   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -0.5618    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -1.8286    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -1.6960    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -0.6367   -0.0003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8395   -0.9378   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -0.5886   -0.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4918   -0.5982   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -1.8181    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -1.8082   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393   -0.4630   -0.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4277    0.0055   -1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    0.5613    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    0.1260    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    1.8799    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.6170    0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4804    1.8583   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    1.8535   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    1.9604   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    0.1857   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.1322   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.2373    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0427    2.0377    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246    0.9218    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    0.7272    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.9245   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    1.6176    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -0.6412    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767   -1.3350    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -1.1763   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -2.8805    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -3.1827   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -2.4174    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -0.1848    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    1.3657   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    1.9121    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.2719   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    2.6493   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.9106    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -2.2949    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -2.5495   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -1.4316    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -2.7387    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -0.6261   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.5194   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -2.0558   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -0.8620   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.4148   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.3155   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -2.6957   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -1.9577    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -2.4926    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -2.3027   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459   -0.5675    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2636    0.9595   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907   -0.9123    2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    0.2086    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    0.7599    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499    2.4494    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491    2.4952   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043    1.6521    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    0.6716    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    2.0673   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    2.7144    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    2.7261    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    2.0878   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
 30 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  1
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  1
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,5alpha)-4,4-Dimethylcholesta-8,24-dien-3-ol	HMDB
14-Demethyllanosterol	HMDB
4,4-Dimethyl-5 alpha -cholesta-8,24-dien-3 beta -ol	HMDB
4,4-Dimethyl-5-alpha-cholesta-(8,24)-dien-3-beta-ol	HMDB
4,4-Dimethyl-5-alpha-cholesta-8,24-dien-3-beta-ol	HMDB
4,4-Dimethyl-5a-cholesta-8,24-dien-3b-ol	HMDB
4,4-Dimethyl-5alpha -cholesta-8,24-dien-3-beta -ol	HMDB
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol	HMDB
4,4-Dimethyl-5alpha-cholesta-8,24-dien-3beta-ol	HMDB
4,4-Dimethyl-8,24-cholestadienol	HMDB
4,4-Dimethylzymosterol	HMDB
4,4-Dimethyl-5-alpha-cholesta-(8,24)-dien-3-beta-ol, (3beta)-isomer	HMDB

Chemical Formula

C₂₉H₄₈O

Average Molecular Weight

412.6908

Monoisotopic Molecular Weight

412.370516158

IUPAC Name

(2S,5S,7R,11R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

Traditional Name

(2S,5S,7R,11R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

CAS Registry Number

7448-02-4

SMILES

[H][C@@]12CCC([C@H](C)CCC=C(C)C)[C@@]1(C)CCC1=C2CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22?,23+,25+,26+,28-,29-/m1/s1

InChI Key

CHGIKSSZNBCNDW-GKBRUXRCSA-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
Cholesterol-skeleton
Cholestane-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00054 g/L	ALOGPS
logP	7.14	ALOGPS
logP	7.41	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	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	4	ChemAxon
Refractivity	130.07 m³·mol⁻¹	ChemAxon
Polarizability	53.05 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.819	31661259
DarkChem	[M-H]-	201.409	31661259
AllCCS	[M+H]+	210.822	32859911
AllCCS	[M-H]-	211.612	32859911
DeepCCS	[M-2H]-	239.066	30932474
DeepCCS	[M+Na]+	215.428	30932474
AllCCS	[M+H]+	210.8	32859911
AllCCS	[M+H-H2O]+	208.9	32859911
AllCCS	[M+NH4]+	212.6	32859911
AllCCS	[M+Na]+	213.1	32859911
AllCCS	[M-H]-	211.6	32859911
AllCCS	[M+Na-2H]-	213.5	32859911
AllCCS	[M+HCOO]-	215.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.75 minutes	32390414
Predicted by Siyang on May 30, 2022	27.0001 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3696.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	819.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	328.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	311.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	615.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1101.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1150.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2086.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	726.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2030.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	802.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	600.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	327.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	784.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol	[H][C@@]12CCC([C@H](C)CCC=C(C)C)[C@@]1(C)CCC1=C2CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C	2856.6	Standard polar	33892256
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol	[H][C@@]12CCC([C@H](C)CCC=C(C)C)[C@@]1(C)CCC1=C2CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C	3294.0	Standard non polar	33892256
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol	[H][C@@]12CCC([C@H](C)CCC=C(C)C)[C@@]1(C)CCC1=C2CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C	3354.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol,1TMS,isomer #1	CC(C)=CCC[C@@H](C)C1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3	3317.9	Semi standard non polar	33892256
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)C1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC3	3522.2	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Extracellular
Membrane
Endoplasmic reticulum

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Steroid Biosynthesis
Smith-Lemli-Opitz Syndrome (SLOS)		Not Available
CHILD Syndrome		Not Available
Desmosterolosis		Not Available
Chondrodysplasia Punctata II, X Linked Dominant (CDPX2)		Not Available

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

FDB022534

KNApSAcK ID

Not Available

Chemspider ID

25994967

KEGG Compound ID

C05108

BioCyc ID

Not Available

BiGG ID

45128

Wikipedia Link

Not Available

METLIN ID

6135

PubChem Compound

50990081

PDB ID

Not Available

ChEBI ID

18364

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

Not Available

Enzymes

Enzyme Details

1. Delta(14)-sterol reductase

General function:: Involved in delta14-sterol reductase activity
Specific function:: Involved in the conversion of lanosterol to cholesterol.
Gene Name:: TM7SF2
Uniprot ID:: O76062
Molecular weight:: 46405.345

Reactions

4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADP → 4,4-Dimethylcholesta-8,14,24-trienol + NADPH	details
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADP → 4,4-Dimethylcholesta-8,14,24-trienol + NADPH + Hydrogen Ion	details

Enzyme Details

2. Methylsterol monooxygenase 1

General function:: Involved in iron ion binding
Specific function:: Not Available
Gene Name:: MSMO1
Uniprot ID:: Q15800
Molecular weight:: 19470.325

Reactions

4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADPH + Hydrogen Ion + Oxygen → 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol + NADP + Water	details
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADH + Hydrogen Ion + Oxygen → 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate + NAD + Water	details
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADPH + Hydrogen Ion + Oxygen → 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate + NADP + Water	details

Enzyme Details

3. Delta(24)-sterol reductase

General function:: Energy production and conversion
Specific function:: Catalyzes the reduction of the delta-24 double bond of sterol intermediates. Protects cells from oxidative stress by reducing caspase 3 activity during apoptosis induced by oxidative stress. Also protects against amyloid-beta peptide-induced apoptosis.
Gene Name:: DHCR24
Uniprot ID:: Q15392
Molecular weight:: 60100.805

Reactions

4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADPH + Hydrogen Ion → 4,4-Dimethyl-5a-cholesta-8-en-3b-ol + NADP	details

Enzyme Details

4. Uncharacterized protein C5orf4

General function:: Not Available
Specific function:: Not Available
Gene Name:: C5orf4
Uniprot ID:: Q96IV6
Molecular weight:: Not Available

Reactions

4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADPH + Hydrogen Ion + Oxygen → 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol + NADP + Water	details
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADH + Hydrogen Ion + Oxygen → 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate + NAD + Water	details
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol + NADPH + Hydrogen Ion + Oxygen → 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate + NADP + Water	details

Showing metabocard for 4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol (HMDB0001286)

MOL for HMDB0001286 (4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol)

3D MOL for HMDB0001286 (4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol)

3D SDF for HMDB0001286 (4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol)

3D-SDF for HMDB0001286 (4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol)

PDB for HMDB0001286 (4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol)

3D PDB for HMDB0001286 (4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol)

SMILES for HMDB0001286 (4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol)

INCHI for HMDB0001286 (4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol)

Structure for HMDB0001286 (4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol)

3D Structure for HMDB0001286 (4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

Reactions

Reactions

Reactions

Reactions