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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:17:29 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062417

Secondary Accession Numbers

HMDB62417

Metabolite Identification

Common Name

5beta-Cholestane-3alpha,7alpha,24,26-tetrol

Description

5beta-cholestane-3alpha,7alpha,24,26-tetrol, also known as 5β-cholestan-3α,7α,24,27-tetrol, belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Thus, 5beta-cholestane-3alpha,7alpha,24,26-tetrol is considered to be a bile acid lipid molecule. 5beta-cholestane-3alpha,7alpha,24,26-tetrol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303211707172D          

 41 44  0  0  1  0            999 V2000
    6.9960   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -1.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8538   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5909   -1.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8434   -2.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1405   -1.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4995   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6926   -0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2643   -3.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3263   -4.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2024   -2.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 14 11  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 40  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END

HMDB0062417
     RDKit          3D
5beta-Cholestane-3alpha,7alpha,24,26-tetrol
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.2606   -1.3531    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713   -0.1855    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066   -0.5159   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172   -1.5889   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    0.1579   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -0.9769   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    0.5566    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.9330    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -0.1051    0.5482 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7601   -1.2864    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.5815    0.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4425    1.7611   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    1.8327   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.0273   -0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0189    0.4795   -0.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7739    0.1184    0.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9812   -0.8315    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.9756    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.1563    0.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4614   -0.9887   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -0.2626    0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5968   -1.5462    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530    0.7994    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    0.5072    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8945   -0.1269   -0.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3587    0.8282   -1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -0.9120   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -0.3921   -1.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1915    0.9199   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.4408   -1.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8064    2.7320   -1.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.0512    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.1719    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -1.7985    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904    0.6648    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    0.3772   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8790   -0.7341   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -1.4350   -2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    0.9483   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -0.8565   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269   -0.1634    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.4898    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.2020    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    1.8848    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -0.3648   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -2.1894    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -1.5383    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -1.0493    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    0.9338    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    2.6638    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.6339   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    2.9040   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    1.5812   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    1.5840    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.4105   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784    1.1022    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.6001    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.8362    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -2.0561    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -0.8089    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -1.7552   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -1.5410   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -0.4219   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -2.4523    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263   -1.5749    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -1.5212    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    0.8143    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    1.8138    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363    1.4880    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141   -0.0656    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -0.8043   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8215    0.3903   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904   -0.9293   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209   -1.9927   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -1.1377   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6970    3.4120   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 11  1  0
 28 21  1  0
 19 14  1  0
 30 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  1
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 15 55  1  6
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 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  1
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  6
 29 76  1  0
 29 77  1  0
 30 78  1  6
 31 79  1  0
M  END


  Mrv1652303211707172D          

 41 44  0  0  1  0            999 V2000
    6.9960   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -1.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8538   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5909   -1.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8434   -2.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1405   -1.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4995   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6926   -0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2643   -3.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3263   -4.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2024   -2.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 14 11  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 40  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062417

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(C)(CO)C([H])(O)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1

> <INCHI_KEY>
KOHAQNVGTABZFS-ZUMVMERMSA-N

> <FORMULA>
C27H48O4

> <MOLECULAR_WEIGHT>
436.677

> <EXACT_MASS>
436.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.07726106093535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R)-14-[(2R)-5,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9-diol

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.505817028333334

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.612970139904004

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.770772725278402

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356602821376614

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
124.78139999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R)-14-[(2R)-5,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062417
     RDKit          3D
5beta-Cholestane-3alpha,7alpha,24,26-tetrol
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.2606   -1.3531    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713   -0.1855    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066   -0.5159   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172   -1.5889   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    0.1579   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -0.9769   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    0.5566    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.9330    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -0.1051    0.5482 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7601   -1.2864    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.5815    0.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4425    1.7611   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    1.8327   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.0273   -0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0189    0.4795   -0.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7739    0.1184    0.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9812   -0.8315    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.9756    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.1563    0.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4614   -0.9887   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -0.2626    0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5968   -1.5462    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530    0.7994    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    0.5072    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8945   -0.1269   -0.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3587    0.8282   -1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -0.9120   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -0.3921   -1.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1915    0.9199   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.4408   -1.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8064    2.7320   -1.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.0512    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.1719    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -1.7985    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904    0.6648    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    0.3772   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8790   -0.7341   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -1.4350   -2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    0.9483   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -0.8565   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269   -0.1634    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.4898    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.2020    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    1.8848    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -0.3648   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -2.1894    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -1.5383    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -1.0493    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    0.9338    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    2.6638    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.6339   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    2.9040   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    1.5812   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    1.5840    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.4105   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784    1.1022    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.6001    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.8362    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -2.0561    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -0.8089    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -1.7552   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -1.5410   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -0.4219   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -2.4523    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263   -1.5749    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -1.5212    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    0.8143    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    1.8138    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363    1.4880    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141   -0.0656    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -0.8043   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8215    0.3903   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904   -0.9293   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209   -1.9927   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -1.1377   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613    0.7242   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    1.6716   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    1.5039   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970    3.4120   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 11  1  0
 28 21  1  0
 19 14  1  0
 30 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  1
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 15 55  1  6
 16 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  1
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  6
 29 76  1  0
 29 77  1  0
 30 78  1  6
 31 79  1  0
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0      13.059  -5.439   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.393  -6.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.725  -4.669   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      14.393  -3.129   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0      15.726  -2.359   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      18.394  -5.439   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      19.770  -3.060   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      23.974  -4.845   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      24.529  -2.236   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      27.066  -1.412   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0      25.559  -1.092   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      28.493  -5.806   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      30.476  -7.591   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      26.511  -4.021   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   16   40                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   40                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   36                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28   34                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   26   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   20   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   14   18   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0062417
HETATM    1  C1  UNL     1       7.261  -1.353   0.932  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.171  -0.185   0.003  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.807  -0.516  -1.315  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.217  -1.589  -1.961  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.680   0.158  -0.230  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.072  -0.977  -0.796  1.00  0.00           O  
HETATM    7  C5  UNL     1       5.067   0.557   1.088  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.649   0.933   1.032  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.668  -0.105   0.548  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.760  -1.286   1.453  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.338   0.582   0.552  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.442   1.761  -0.393  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.089   1.833  -1.112  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.757   1.027  -0.235  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.019   0.479  -0.742  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.774   0.118   0.542  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.981  -0.831   1.369  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.551  -0.976   1.143  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.150  -0.156   0.117  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.461  -0.989  -1.116  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.189  -0.263   0.308  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.597  -1.546   0.996  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.153   0.799   0.817  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.572   0.507   0.561  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.894  -0.127  -0.747  1.00  0.00           C  
HETATM   26  O3  UNL     1      -7.359   0.828  -1.678  1.00  0.00           O  
HETATM   27  C24 UNL     1      -5.819  -0.912  -1.377  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.430  -0.392  -1.171  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.192   0.920  -1.870  1.00  0.00           C  
HETATM   30  C27 UNL     1      -2.826   1.441  -1.582  1.00  0.00           C  
HETATM   31  O4  UNL     1      -2.806   2.732  -1.068  1.00  0.00           O  
HETATM   32  H1  UNL     1       7.623  -1.051   1.946  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.889  -2.172   0.512  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.243  -1.799   1.090  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.690   0.665   0.444  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.757   0.377  -1.996  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.879  -0.734  -1.165  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.068  -1.435  -2.930  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.666   0.948  -0.976  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.008  -0.856  -1.769  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.327  -0.163   1.896  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.636   1.490   1.393  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.285   1.202   2.072  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.524   1.885   0.453  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.942  -0.365  -0.486  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.262  -2.189   1.115  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.834  -1.538   1.593  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.374  -1.049   2.468  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.163   0.934   1.609  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.567   2.664   0.221  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.264   1.634  -1.129  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.266   2.904  -1.065  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.147   1.581  -2.162  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.859   1.584   0.746  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.860  -0.410  -1.354  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.778   1.102   1.105  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.186  -0.600   2.462  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.495  -1.836   1.256  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.305  -2.056   0.911  1.00  0.00           H  
HETATM   60  H29 UNL     1       0.014  -0.809   2.110  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.365  -1.755  -1.237  1.00  0.00           H  
HETATM   62  H31 UNL     1       1.414  -1.541  -1.032  1.00  0.00           H  
HETATM   63  H32 UNL     1       0.478  -0.422  -2.043  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.271  -2.452   0.467  1.00  0.00           H  
HETATM   65  H34 UNL     1      -5.726  -1.575   0.963  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.340  -1.521   2.067  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.998   0.814   1.937  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.884   1.814   0.480  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.136   1.488   0.591  1.00  0.00           H  
HETATM   70  H39 UNL     1      -7.014  -0.066   1.429  1.00  0.00           H  
HETATM   71  H40 UNL     1      -7.775  -0.804  -0.582  1.00  0.00           H  
HETATM   72  H41 UNL     1      -7.822   0.390  -2.434  1.00  0.00           H  
HETATM   73  H42 UNL     1      -5.990  -0.929  -2.493  1.00  0.00           H  
HETATM   74  H43 UNL     1      -5.821  -1.993  -1.086  1.00  0.00           H  
HETATM   75  H44 UNL     1      -3.740  -1.138  -1.648  1.00  0.00           H  
HETATM   76  H45 UNL     1      -4.361   0.724  -2.969  1.00  0.00           H  
HETATM   77  H46 UNL     1      -4.995   1.672  -1.613  1.00  0.00           H  
HETATM   78  H47 UNL     1      -2.284   1.504  -2.571  1.00  0.00           H  
HETATM   79  H48 UNL     1      -2.697   3.412  -1.755  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    5   35
CONECT    3    4   36   37
CONECT    4   38
CONECT    5    6    7   39
CONECT    6   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   11   45
CONECT   10   46   47   48
CONECT   11   12   19   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   19   54
CONECT   15   16   30   55
CONECT   16   17   21   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20
CONECT   20   61   62   63
CONECT   21   22   23   28
CONECT   22   64   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   27   71
CONECT   26   72
CONECT   27   28   73   74
CONECT   28   29   75
CONECT   29   30   76   77
CONECT   30   31   78
CONECT   31   79
END

HMDB0062417
     RDKit          3D
5beta-Cholestane-3alpha,7alpha,24,26-tetrol
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.2606   -1.3531    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713   -0.1855    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066   -0.5159   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172   -1.5889   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    0.1579   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -0.9769   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    0.5566    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.9330    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -0.1051    0.5482 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7601   -1.2864    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.5815    0.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4425    1.7611   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    1.8327   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.0273   -0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0189    0.4795   -0.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7739    0.1184    0.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9812   -0.8315    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.9756    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.1563    0.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4614   -0.9887   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -0.2626    0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5968   -1.5462    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530    0.7994    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    0.5072    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8945   -0.1269   -0.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3587    0.8282   -1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -0.9120   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -0.3921   -1.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1915    0.9199   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.4408   -1.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8064    2.7320   -1.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.0512    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.1719    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -1.7985    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904    0.6648    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    0.3772   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8790   -0.7341   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -1.4350   -2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    0.9483   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -0.8565   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269   -0.1634    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.4898    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.2020    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    1.8848    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -0.3648   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -2.1894    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -1.5383    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -1.0493    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    0.9338    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    2.6638    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.6339   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    2.9040   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    1.5812   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    1.5840    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.4105   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784    1.1022    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.6001    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.8362    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -2.0561    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -0.8089    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -1.7552   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -1.5410   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -0.4219   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -2.4523    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263   -1.5749    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -1.5212    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    0.8143    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    1.8138    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363    1.4880    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141   -0.0656    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -0.8043   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8215    0.3903   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904   -0.9293   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209   -1.9927   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -1.1377   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613    0.7242   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    1.6716   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    1.5039   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970    3.4120   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 11  1  0
 28 21  1  0
 19 14  1  0
 30 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  1
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 15 55  1  6
 16 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  1
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  6
 29 76  1  0
 29 77  1  0
 30 78  1  6
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5beta-Cholestan-3alpha,7alpha,24,27-tetrol	ChEBI
5b-Cholestan-3a,7a,24,27-tetrol	Generator
5Β-cholestan-3α,7α,24,27-tetrol	Generator
5b-Cholestane-3a,7a,24,26-tetrol	Generator
5Β-cholestane-3α,7α,24,26-tetrol	Generator

Chemical Formula

C₂₇H₄₈O₄

Average Molecular Weight

436.677

Monoisotopic Molecular Weight

436.355260026

IUPAC Name

(1S,2S,5R,7S,9R,10R,11S,14R,15R)-14-[(2R)-5,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9-diol

Traditional Name

(1S,2S,5R,7S,9R,10R,11S,14R,15R)-14-[(2R)-5,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9-diol

CAS Registry Number

Not Available

SMILES

[H]C(C)(CO)C([H])(O)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1

InChI Key

KOHAQNVGTABZFS-ZUMVMERMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

26-hydroxysteroid
Tetrahydroxy bile acid, alcohol, or derivatives
24-hydroxysteroid
3-hydroxysteroid
7-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Secondary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3alpha-hydroxy steroid (CHEBI:48731 )
7alpha-hydroxy steroid (CHEBI:48731 )
26-hydroxy steroid (CHEBI:48731 )
24-hydroxy steroid (CHEBI:48731 )
C27 bile acids, alcohols, and derivatives (LMST04030023 )

Ontology

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	0.016 g/l	ALOGPS
LogP	3.71	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.71	ALOGPS
logP	3.51	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.78 m³·mol⁻¹	ChemAxon
Polarizability	53.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.407	31661259
DarkChem	[M-H]-	198.295	31661259
DeepCCS	[M-2H]-	232.13	30932474
DeepCCS	[M+Na]+	206.148	30932474
AllCCS	[M+H]+	211.6	32859911
AllCCS	[M+H-H2O]+	209.9	32859911
AllCCS	[M+NH4]+	213.2	32859911
AllCCS	[M+Na]+	213.7	32859911
AllCCS	[M-H]-	205.8	32859911
AllCCS	[M+Na-2H]-	208.1	32859911
AllCCS	[M+HCOO]-	210.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5beta-Cholestane-3alpha,7alpha,24,26-tetrol	[H]C(C)(CO)C([H])(O)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	2844.2	Standard polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol	[H]C(C)(CO)C([H])(O)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	3585.2	Standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol	[H]C(C)(CO)C([H])(O)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	3968.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,1TMS,isomer #1	CC(CO[Si](C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3666.8	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,1TMS,isomer #2	CC(CO)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3666.5	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,1TMS,isomer #3	CC(CO)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3618.2	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,1TMS,isomer #4	CC(CO)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3673.0	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,2TMS,isomer #1	CC(CO[Si](C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3654.2	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,2TMS,isomer #2	CC(CO[Si](C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3625.2	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,2TMS,isomer #3	CC(CO[Si](C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3536.7	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,2TMS,isomer #4	CC(CO)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3616.6	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,2TMS,isomer #5	CC(CO)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3555.9	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,2TMS,isomer #6	CC(CO)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3563.2	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,3TMS,isomer #1	CC(CO[Si](C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3594.0	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,3TMS,isomer #2	CC(CO[Si](C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3537.4	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,3TMS,isomer #3	CC(CO[Si](C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3501.6	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,3TMS,isomer #4	CC(CO)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3517.9	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,4TMS,isomer #1	CC(CO[Si](C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3531.3	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,1TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3895.4	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,1TBDMS,isomer #2	CC(CO)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3891.8	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,1TBDMS,isomer #3	CC(CO)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3830.4	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,1TBDMS,isomer #4	CC(CO)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	3880.6	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,2TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4117.4	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,2TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4081.9	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,2TBDMS,isomer #3	CC(CO[Si](C)(C)C(C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3979.3	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,2TBDMS,isomer #4	CC(CO)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4071.9	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,2TBDMS,isomer #5	CC(CO)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3985.6	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,2TBDMS,isomer #6	CC(CO)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3979.7	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,3TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4297.9	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,3TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4186.1	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,3TBDMS,isomer #3	CC(CO[Si](C)(C)C(C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4154.1	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,3TBDMS,isomer #4	CC(CO)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4159.7	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24,26-tetrol,4TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4381.7	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 - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05xu-1339800000-13c62e84e3d0b1a95eea	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol GC-MS (3 TMS) - 70eV, Positive	splash10-000i-1223049000-f07e6c6764b434b23be0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 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 - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 10V, Positive-QTOF	splash10-0uxr-0000900000-81a63d128b6d91e9a14e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 20V, Positive-QTOF	splash10-0uxr-3004900000-37c20b7d0ea89308d938	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 40V, Positive-QTOF	splash10-0079-2039200000-49bc5c1cf6fd5e395e2a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 10V, Negative-QTOF	splash10-00kr-0001900000-a653df22cc38ebe50796	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 20V, Negative-QTOF	splash10-052r-3007900000-9049752dcd8fc14f61c7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 40V, Negative-QTOF	splash10-0a4u-9007100000-a69e4870e53da560a6bb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 10V, Negative-QTOF	splash10-014j-0004900000-343a0af1fc3544d258b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 20V, Negative-QTOF	splash10-002r-1007900000-d87db2a81473a6a4f3da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 40V, Negative-QTOF	splash10-00kr-2008900000-83fd553faebab2001a95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 10V, Positive-QTOF	splash10-0gbi-0111900000-b1dfde0cce18b7f8ceb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 20V, Positive-QTOF	splash10-0ufr-6719800000-d89ae89cf8f826c4a346	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24,26-tetrol 40V, Positive-QTOF	splash10-002b-7891100000-886aae9d6a5a27604874	2021-09-22	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

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5284199

PDB ID

Not Available

ChEBI ID

48731

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 5beta-Cholestane-3alpha,7alpha,24,26-tetrol (HMDB0062417)

MOL for HMDB0062417 (5beta-Cholestane-3alpha,7alpha,24,26-tetrol)

3D MOL for HMDB0062417 (5beta-Cholestane-3alpha,7alpha,24,26-tetrol)

3D SDF for HMDB0062417 (5beta-Cholestane-3alpha,7alpha,24,26-tetrol)

3D-SDF for HMDB0062417 (5beta-Cholestane-3alpha,7alpha,24,26-tetrol)

PDB for HMDB0062417 (5beta-Cholestane-3alpha,7alpha,24,26-tetrol)

3D PDB for HMDB0062417 (5beta-Cholestane-3alpha,7alpha,24,26-tetrol)

SMILES for HMDB0062417 (5beta-Cholestane-3alpha,7alpha,24,26-tetrol)

INCHI for HMDB0062417 (5beta-Cholestane-3alpha,7alpha,24,26-tetrol)

Structure for HMDB0062417 (5beta-Cholestane-3alpha,7alpha,24,26-tetrol)

3D Structure for HMDB0062417 (5beta-Cholestane-3alpha,7alpha,24,26-tetrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra