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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-02-24 01:29:49 UTC

Update Date

2022-03-07 03:17:50 UTC

HMDB ID

HMDB0062206

Secondary Accession Numbers

HMDB62206

Metabolite Identification

Common Name

3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al

Description

(24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al, also known as 3α,7α,12α,24(S)-tetrahydroxy-5β-cholestan-27-al, 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 (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652302241702292D          

 43 46  0  0  1  0            999 V2000
    6.2589   -2.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9734   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5445   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8074   -2.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5549   -1.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2578   -3.1217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8988   -3.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1339   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9280   -0.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1959   -2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8520   -0.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  9  6  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
  9 37  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  1  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END

HMDB0062206
     RDKit          3D
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.9765    0.6825   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -0.1561   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208   -0.5855   -2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879   -0.0088   -3.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -1.4226   -0.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7775   -2.1476   -0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -1.1631    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -0.3095    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.1067    1.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5075    0.6121    2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624    0.6175    1.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5671    2.0290    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3615    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    1.1576    0.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9072    0.9383   -0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3930   -0.4734    0.1039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3656   -1.5192   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -1.2441    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6761   -1.1628    2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    0.0493    0.3122 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7542    0.0974   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -0.7433   -0.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3820   -1.5812   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -1.6188    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118   -0.9361    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5889   -0.2430   -0.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2746    0.8317    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715    0.2097   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    0.4864   -1.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2760    1.6761   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    1.8387    0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0924    1.3200    1.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722    0.9169    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892    1.6785   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669    0.2730    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805    0.4663   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8525   -1.4381   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -2.0524   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575   -1.6329    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -0.7016    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -2.1534    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    0.5872   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -1.0047   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -1.1106    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.1083    3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    1.3724    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    1.1755    3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    0.7126    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    2.1698   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    2.7674    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    3.3089    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    2.4551   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    1.1746    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525    1.1944   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -0.5076    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -1.4968   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -2.4922    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -2.0571    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -1.6016    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9351   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    0.7351   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    0.5370   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.6830   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -2.6012   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -1.0614   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161   -2.0298    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -2.5324   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -1.7452    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299   -0.2755    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -0.9392   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3074    0.6103    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298   -0.4880   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    1.1786   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.7528   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    2.5895   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    1.7708    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    2.8651    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.8703    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 18 20  1  0
 20 21  1  6
 16 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 11  1  0
 29 22  1  0
 20 14  1  0
 31 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  5 38  1  6
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  1
 15 54  1  6
 16 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  1
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  6
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
 30 75  1  0
 30 76  1  0
 31 77  1  1
 32 78  1  0
M  END


  Mrv1652302241702292D          

 43 46  0  0  1  0            999 V2000
    6.2589   -2.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9734   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5445   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8074   -2.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5549   -1.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2578   -3.1217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8988   -3.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1339   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9280   -0.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1959   -2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8520   -0.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  9  6  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
  9 37  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  1  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062206

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](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])C[C@]([H])(O)[C@]12C)C([H])(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h14-25,29-32H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
MZWYIFQIBJLCBI-CJKJGBPISA-N

> <FORMULA>
C27H46O5

> <MOLECULAR_WEIGHT>
450.66

> <EXACT_MASS>
450.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.73720413346797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanal

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.5251907456666682

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.339375473638903

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.782539520065395

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15943466216598134

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
125.15589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062206
     RDKit          3D
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.9765    0.6825   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -0.1561   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208   -0.5855   -2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879   -0.0088   -3.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -1.4226   -0.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7775   -2.1476   -0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -1.1631    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -0.3095    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.1067    1.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5075    0.6121    2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624    0.6175    1.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5671    2.0290    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3615    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    1.1576    0.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9072    0.9383   -0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3930   -0.4734    0.1039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3656   -1.5192   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -1.2441    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6761   -1.1628    2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    0.0493    0.3122 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7542    0.0974   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -0.7433   -0.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3820   -1.5812   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -1.6188    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118   -0.9361    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5889   -0.2430   -0.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2746    0.8317    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715    0.2097   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    0.4864   -1.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2760    1.6761   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    1.8387    0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0924    1.3200    1.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722    0.9169    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892    1.6785   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669    0.2730    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805    0.4663   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8525   -1.4381   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -2.0524   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575   -1.6329    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -0.7016    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -2.1534    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    0.5872   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -1.0047   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -1.1106    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.1083    3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    1.3724    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    1.1755    3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    0.7126    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    2.1698   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    2.7674    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    3.3089    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    2.4551   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    1.1746    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525    1.1944   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -0.5076    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -1.4968   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -2.4922    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -2.0571    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -1.6016    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9351   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    0.7351   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    0.5370   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.6830   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -2.6012   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -1.0614   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161   -2.0298    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -2.5324   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -1.7452    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299   -0.2755    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -0.9392   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3074    0.6103    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298   -0.4880   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    1.1786   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.7528   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    2.5895   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    1.7708    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    2.8651    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.8703    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 18 20  1  0
 20 21  1  6
 16 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 11  1  0
 29 22  1  0
 20 14  1  0
 31 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  5 38  1  6
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  1
 15 54  1  6
 16 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  1
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  6
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
 30 75  1  0
 30 76  1  0
 31 77  1  1
 32 78  1  0
M  END

HEADER    PROTEIN                                 24-FEB-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-17         0                                  
HETATM    1  H   UNK     0      11.683  -4.935   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.017  -5.705   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      10.350  -2.625   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       8.974  -5.003   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       4.769  -3.218   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       4.215  -5.827   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       1.678  -6.651   0.000  0.00  0.00           H+0
HETATM   19  O   UNK     0       3.184  -6.972   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       0.250  -2.258   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      -1.732  -0.473   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       2.232  -4.042   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       5.324  -0.609   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0       6.830  -0.929   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      13.017  -2.625   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.018  -3.395   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   39                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11   37                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   37                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   31                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23   29                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   21   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   15   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34    9   13   38                                             
CONECT   38   37                                                            
CONECT   39    2   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0062206
HETATM    1  C1  UNL     1       6.976   0.682  -0.155  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.249  -0.156  -1.153  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.221  -0.586  -2.219  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.288  -0.009  -3.289  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.693  -1.423  -0.552  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.777  -2.148  -0.045  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.767  -1.163   0.609  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.568  -0.310   0.170  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.716  -0.107   1.371  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.508   0.612   2.478  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.462   0.618   1.199  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.567   2.029   0.685  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.156   2.362   0.165  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.637   1.158   0.519  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.907   0.938  -0.171  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.393  -0.473   0.104  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.366  -1.519  -0.188  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.173  -1.244   0.741  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.676  -1.163   2.015  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.411   0.049   0.312  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.754   0.097  -1.159  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.714  -0.743  -0.578  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.382  -1.581  -1.823  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.530  -1.619   0.317  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.712  -0.936   0.930  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.589  -0.243  -0.062  1.00  0.00           C  
HETATM   27  O4  UNL     1      -7.275   0.832   0.546  1.00  0.00           O  
HETATM   28  C24 UNL     1      -5.871   0.210  -1.294  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.403   0.486  -1.049  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.276   1.676  -0.180  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.958   1.839   0.500  1.00  0.00           C  
HETATM   32  O5  UNL     1      -3.092   1.320   1.805  1.00  0.00           O  
HETATM   33  H1  UNL     1       6.372   0.917   0.731  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.189   1.679  -0.643  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.967   0.273   0.145  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.480   0.466  -1.648  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.852  -1.438  -1.970  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.219  -2.052  -1.309  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.357  -1.633   0.540  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.337  -0.702   1.413  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.422  -2.153   0.971  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.939   0.587  -0.318  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.007  -1.005  -0.521  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.491  -1.111   1.799  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.046  -0.108   3.112  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.188   1.372   2.025  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.820   1.176   3.145  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.987   0.713   2.222  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.294   2.170  -0.112  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.778   2.767   1.494  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.213   3.309   0.579  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.183   2.455  -0.951  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.818   1.175   1.622  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.953   1.194  -1.240  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.578  -0.508   1.218  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.083  -1.497  -1.242  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.776  -2.492   0.104  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.567  -2.057   0.666  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.052  -1.602   2.635  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.852  -0.935  -1.554  1.00  0.00           H  
HETATM   61  H29 UNL     1       1.615   0.735  -1.393  1.00  0.00           H  
HETATM   62  H30 UNL     1      -0.099   0.537  -1.757  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.347  -1.683  -2.374  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.076  -2.601  -1.532  1.00  0.00           H  
HETATM   65  H33 UNL     1      -2.673  -1.061  -2.479  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.916  -2.030   1.159  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.923  -2.532  -0.211  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.338  -1.745   1.407  1.00  0.00           H  
HETATM   69  H37 UNL     1      -5.430  -0.275   1.802  1.00  0.00           H  
HETATM   70  H38 UNL     1      -7.409  -0.939  -0.406  1.00  0.00           H  
HETATM   71  H39 UNL     1      -7.307   0.610   1.523  1.00  0.00           H  
HETATM   72  H40 UNL     1      -6.030  -0.488  -2.142  1.00  0.00           H  
HETATM   73  H41 UNL     1      -6.324   1.179  -1.608  1.00  0.00           H  
HETATM   74  H42 UNL     1      -3.976   0.753  -2.060  1.00  0.00           H  
HETATM   75  H43 UNL     1      -4.423   2.589  -0.829  1.00  0.00           H  
HETATM   76  H44 UNL     1      -5.092   1.771   0.593  1.00  0.00           H  
HETATM   77  H45 UNL     1      -2.613   2.865   0.610  1.00  0.00           H  
HETATM   78  H46 UNL     1      -3.676   1.870   2.365  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    5   36
CONECT    3    4    4   37
CONECT    5    6    7   38
CONECT    6   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   11   44
CONECT   10   45   46   47
CONECT   11   12   20   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   20   53
CONECT   15   16   31   54
CONECT   16   17   22   55
CONECT   17   18   56   57
CONECT   18   19   20   58
CONECT   19   59
CONECT   20   21
CONECT   21   60   61   62
CONECT   22   23   24   29
CONECT   23   63   64   65
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   27   28   70
CONECT   27   71
CONECT   28   29   72   73
CONECT   29   30   74
CONECT   30   31   75   76
CONECT   31   32   77
CONECT   32   78
END

HMDB0062206
     RDKit          3D
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.9765    0.6825   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -0.1561   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208   -0.5855   -2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879   -0.0088   -3.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -1.4226   -0.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7775   -2.1476   -0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -1.1631    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -0.3095    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.1067    1.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5075    0.6121    2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624    0.6175    1.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5671    2.0290    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3615    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    1.1576    0.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9072    0.9383   -0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3930   -0.4734    0.1039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3656   -1.5192   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -1.2441    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6761   -1.1628    2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    0.0493    0.3122 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7542    0.0974   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -0.7433   -0.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3820   -1.5812   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -1.6188    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118   -0.9361    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5889   -0.2430   -0.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2746    0.8317    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715    0.2097   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    0.4864   -1.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2760    1.6761   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    1.8387    0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0924    1.3200    1.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722    0.9169    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892    1.6785   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669    0.2730    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805    0.4663   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8525   -1.4381   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -2.0524   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575   -1.6329    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -0.7016    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -2.1534    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    0.5872   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -1.0047   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -1.1106    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.1083    3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    1.3724    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    1.1755    3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    0.7126    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    2.1698   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    2.7674    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    3.3089    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    2.4551   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    1.1746    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525    1.1944   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -0.5076    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -1.4968   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -2.4922    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -2.0571    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -1.6016    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9351   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    0.7351   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    0.5370   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.6830   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -2.6012   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -1.0614   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161   -2.0298    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -2.5324   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -1.7452    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299   -0.2755    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -0.9392   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3074    0.6103    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298   -0.4880   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    1.1786   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.7528   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    2.5895   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    1.7708    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    2.8651    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.8703    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 18 20  1  0
 20 21  1  6
 16 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 11  1  0
 29 22  1  0
 20 14  1  0
 31 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  5 38  1  6
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  1
 15 54  1  6
 16 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  1
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  6
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
 30 75  1  0
 30 76  1  0
 31 77  1  1
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3alpha,7alpha,12alpha,24(S)-Tetrahydroxy-5beta-cholestan-27-al	ChEBI
3a,7a,12a,24(S)-Tetrahydroxy-5b-cholestan-27-al	Generator
3Α,7α,12α,24(S)-tetrahydroxy-5β-cholestan-27-al	Generator
(24S)-3a,7a,12a,24-Tetrahydroxy-5b-cholestan-26-al	Generator
(24S)-3Α,7α,12α,24-tetrahydroxy-5β-cholestan-26-al	Generator

Chemical Formula

C₂₇H₄₆O₅

Average Molecular Weight

450.66

Monoisotopic Molecular Weight

450.334524581

IUPAC Name

(3S,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanal

Traditional Name

(3S,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanal

CAS Registry Number

Not Available

SMILES

[H][C@](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])C[C@]([H])(O)[C@]12C)C([H])(C)C=O

InChI Identifier

InChI=1S/C27H46O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h14-25,29-32H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key

MZWYIFQIBJLCBI-CJKJGBPISA-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

27-oxosteroid
26-oxosteroid
Tetrahydroxy bile acid, alcohol, or derivatives
24-hydroxysteroid
12-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Oxosteroid
3-alpha-hydroxysteroid
Beta-hydroxy aldehyde
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al (CHEBI:63849 )

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	0.041 g/l	ALOGPS
LogP	2.81	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.81	ALOGPS
logP	2.53	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.78	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.16 m³·mol⁻¹	ChemAxon
Polarizability	52.74 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
DeepCCS	[M-2H]-	231.127	30932474
DeepCCS	[M+Na]+	204.464	30932474
AllCCS	[M+H]+	213.9	32859911
AllCCS	[M+H-H2O]+	212.2	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	215.9	32859911
AllCCS	[M-H]-	208.5	32859911
AllCCS	[M+Na-2H]-	210.8	32859911
AllCCS	[M+HCOO]-	213.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al	[H][C@](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])C[C@]([H])(O)[C@]12C)C([H])(C)C=O	3188.2	Standard polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al	[H][C@](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])C[C@]([H])(O)[C@]12C)C([H])(C)C=O	3697.4	Standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al	[H][C@](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])C[C@]([H])(O)[C@]12C)C([H])(C)C=O	4073.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,1TMS,isomer #1	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3705.1	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,1TMS,isomer #2	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3637.2	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,1TMS,isomer #3	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3725.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,1TMS,isomer #4	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3690.4	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,1TMS,isomer #5	CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3727.5	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TMS,isomer #1	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3660.8	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TMS,isomer #10	CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3649.2	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TMS,isomer #2	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	3664.3	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TMS,isomer #3	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	3580.8	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TMS,isomer #4	CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3701.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TMS,isomer #5	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3599.6	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TMS,isomer #6	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3590.0	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TMS,isomer #7	CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3587.4	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TMS,isomer #8	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3625.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TMS,isomer #9	CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3681.1	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TMS,isomer #1	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[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	3586.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TMS,isomer #10	CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3589.6	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TMS,isomer #2	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[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	3586.4	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TMS,isomer #3	CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3633.2	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TMS,isomer #4	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	3569.3	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TMS,isomer #5	CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	3644.4	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TMS,isomer #6	CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	3583.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TMS,isomer #7	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3576.2	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TMS,isomer #8	CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3579.8	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TMS,isomer #9	CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3587.0	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,4TMS,isomer #1	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[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	3571.2	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,4TMS,isomer #2	CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[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	3560.3	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,4TMS,isomer #3	CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[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	3567.0	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,4TMS,isomer #4	CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	3562.1	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,4TMS,isomer #5	CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3573.1	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,5TMS,isomer #1	CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[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	3541.6	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,5TMS,isomer #1	CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[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	3574.3	Standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,5TMS,isomer #1	CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[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	3690.6	Standard polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,1TBDMS,isomer #1	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3933.4	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,1TBDMS,isomer #2	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3851.0	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,1TBDMS,isomer #3	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	3927.2	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,1TBDMS,isomer #4	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3899.1	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,1TBDMS,isomer #5	CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3956.6	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TBDMS,isomer #1	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4106.8	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TBDMS,isomer #10	CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	4096.4	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TBDMS,isomer #2	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	4117.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TBDMS,isomer #3	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	4026.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TBDMS,isomer #4	CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4147.5	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TBDMS,isomer #5	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4038.3	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TBDMS,isomer #6	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	4016.4	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TBDMS,isomer #7	CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4023.3	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TBDMS,isomer #8	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4052.5	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,2TBDMS,isomer #9	CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4131.2	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TBDMS,isomer #1	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[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	4243.9	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TBDMS,isomer #10	CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4252.1	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TBDMS,isomer #2	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[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	4229.1	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TBDMS,isomer #3	CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4294.3	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TBDMS,isomer #4	CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	4199.4	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TBDMS,isomer #5	CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	4308.0	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TBDMS,isomer #6	CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	4214.9	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TBDMS,isomer #7	CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[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	4214.8	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TBDMS,isomer #8	CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4214.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al,3TBDMS,isomer #9	CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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	4212.5	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 - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5c-0434900000-c5a75443cf93001ce3ee	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-0321329000-2c89f2c03f4f6fa768b0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 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 - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 10V, Positive-QTOF	splash10-0159-0000900000-ae6757fafae5aeb681f1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 20V, Positive-QTOF	splash10-0159-1003900000-880b8a8f8e4685f5e1aa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 40V, Positive-QTOF	splash10-0uxr-3109800000-e444598f40c38307245d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 10V, Negative-QTOF	splash10-000t-0000900000-e57c8e29eb87a211e072	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 20V, Negative-QTOF	splash10-053s-2001900000-7dc791a6dd335bbab973	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 40V, Negative-QTOF	splash10-0a4i-9001300000-ec8a25619297f0175c3e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 10V, Negative-QTOF	splash10-000t-0000900000-7a60ba95c35c7ae4c0f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 20V, Negative-QTOF	splash10-0002-1003900000-3ec4a8850a14f1760c07	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 40V, Negative-QTOF	splash10-0002-1002900000-0f388181ba6f7bc4f56e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 10V, Positive-QTOF	splash10-0uxr-0001900000-fe3d8d43f73014c69af7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 20V, Positive-QTOF	splash10-014i-1211900000-441b43a2e6e54b621653	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 40V, Positive-QTOF	splash10-004i-7921000000-d337ecd6ab1213fe3eda	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

63849

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 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al (HMDB0062206)

MOL for HMDB0062206 (3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al)

3D MOL for HMDB0062206 (3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al)

3D SDF for HMDB0062206 (3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al)

3D-SDF for HMDB0062206 (3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al)

PDB for HMDB0062206 (3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al)

3D PDB for HMDB0062206 (3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al)

SMILES for HMDB0062206 (3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al)

INCHI for HMDB0062206 (3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al)

Structure for HMDB0062206 (3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al)

3D Structure for HMDB0062206 (3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra