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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-13 12:58:41 UTC

Update Date

2022-03-07 02:51:26 UTC

HMDB ID

HMDB0012455

Secondary Accession Numbers

HMDB12455

Metabolite Identification

Common Name

3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane

Description

3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane, also known as 3 α,7 α,26-trihydroxy-5β-cholestane or 5 beta-cholestane-3 alpha,7 alpha,26-triol, belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review a small amount of articles have been published on 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane.

Structure

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


  Mrv0541 02241204052D          

 30 33  0  0  1  0            999 V2000
   12.2595   -4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450   -5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2595   -3.9551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0442   -5.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8305   -4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450   -6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0442   -3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450   -3.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4040   -3.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5291   -4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1161   -5.1926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8305   -3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8305   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2595   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2991   -2.9156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1161   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4016   -4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1161   -4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061   -2.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7470   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4016   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871   -5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6581   -3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871   -6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4651   -3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0171   -3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8241   -3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622   -4.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3761   -4.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  6  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 22 24  1  0  0  0  0
M  END

HMDB0012455
     RDKit          3D
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.8837    1.4422    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    1.9170   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727    1.6695   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    0.3884   -2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    1.8401    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    0.5768    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -0.5261   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -1.7547    0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5901   -2.3217    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.8254    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -3.1471    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -2.9577    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.6582    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0110    0.4438    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.5772   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    0.4013   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -0.8568    0.6428 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4893   -0.6125    2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    1.0555    0.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4243    2.4408    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    1.2515   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483    2.0251   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0921    1.3590   -0.8393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6910    0.3854   -1.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805    0.8360    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    0.2268    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -1.1241   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -1.7757   -0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6874   -2.1003   -1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905    0.3825    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224    2.1109    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947    1.4757   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7464    2.2496   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    2.1055   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -0.0132   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    2.6401    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    2.2846   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    0.2825    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.8776    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -0.8654   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -0.2847   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -2.5373   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -3.4206    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.7972    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -2.2049    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -1.9805   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -3.2960    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -4.0060    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -3.0175    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.7663    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -1.8243   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -1.0937    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    0.9911    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    1.6611   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -0.0505   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7246    0.4727    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -1.3039    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -0.7143    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405    2.3097    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    3.1081    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496    2.8033    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.8818   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    0.3444   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    2.0500   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217    3.0989   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8948    2.1422   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628    0.8404   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    1.6041    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260    0.0120    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    0.1053    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -1.0737   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -1.7382    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -2.7574    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -2.1676   -1.9290 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
 18 19  1  1
 15 20  1  0
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 29 14  1  0
  1 31  1  0
  1 32  1  0
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  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
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 28 75  1  0
 28 76  1  0
 29 77  1  1
 30 78  1  0
M  END


  Mrv0541 02241204052D          

 30 33  0  0  1  0            999 V2000
   12.2595   -4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450   -5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2595   -3.9551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0442   -5.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8305   -4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450   -6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0442   -3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450   -3.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4040   -3.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5291   -4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1161   -5.1926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8305   -3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8305   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2595   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2991   -2.9156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1161   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4016   -4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4016   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871   -5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6581   -3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871   -6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4651   -3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0171   -3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8241   -3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622   -4.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3761   -4.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  6  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012455

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1

> <INCHI_KEY>
OQIJRBFRXGIHMI-KZQGXEQDSA-N

> <FORMULA>
C27H48O3

> <MOLECULAR_WEIGHT>
420.6682

> <EXACT_MASS>
420.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.35373058509115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.850978828333337

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41832287471465

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5094044981698359

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.21069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012455
     RDKit          3D
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.8837    1.4422    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    1.9170   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727    1.6695   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    0.3884   -2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    1.8401    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    0.5768    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -0.5261   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -1.7547    0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5901   -2.3217    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.8254    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -3.1471    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -2.9577    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.6582    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -1.0071    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    0.4438    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.5772   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    0.4013   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -0.8568    0.6428 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4893   -0.6125    2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    1.0555    0.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4243    2.4408    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    1.2515   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483    2.0251   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0921    1.3590   -0.8393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6910    0.3854   -1.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805    0.8360    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    0.2268    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -1.1241   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -1.7757   -0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6874   -2.1003   -1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905    0.3825    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224    2.1109    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947    1.4757   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9932    3.1225   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    2.2496   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    2.1055   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -0.0132   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    2.6401    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    2.2846   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    0.2825    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.8776    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -0.8654   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -0.2847   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -2.5373   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -3.4206    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.7972    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -2.2049    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -1.9805   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -3.2960    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -4.0060    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -3.0175    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.7663    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -1.8243   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -1.0937    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    0.9911    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    1.6611   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -0.0505   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.5083   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    1.2794    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    0.4727    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -1.3039    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -0.7143    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405    2.3097    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    3.1081    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496    2.8033    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.8818   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    0.3444   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    2.0500   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217    3.0989   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8948    2.1422   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628    0.8404   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    1.6041    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260    0.0120    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    0.1053    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -1.0737   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -1.7382    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -2.7574    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -2.1676   -1.9290 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18 10  1  0
 27 20  1  0
 18 13  1  0
 29 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  1
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  1
 30 78  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      22.884  -8.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.551  -9.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.884  -7.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.349  -9.399   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.217  -8.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.551 -11.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.349  -6.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.551  -6.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.154  -5.867   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.254  -8.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.883  -9.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.217  -7.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.217 -12.003   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      22.884 -12.003   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      24.825  -5.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.883 -11.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.550  -8.923   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.883  -8.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.331  -5.122   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.794  -4.298   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.550 -12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.216  -9.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.362  -6.267   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.216 -11.233   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.868  -5.946   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.882 -12.003   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      29.899  -7.091   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.405  -6.771   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.423  -8.556   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      32.435  -7.915   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12                                                  
CONECT    6    2   13   14                                                  
CONECT    7    3   15   10                                                  
CONECT    8    3   12                                                       
CONECT    9    3                                                            
CONECT   10    4    7                                                       
CONECT   11    5   16   17   18                                             
CONECT   12    5    8                                                       
CONECT   13    6   16                                                       
CONECT   14    6                                                            
CONECT   15    7   19   20                                                  
CONECT   16   11   21   13                                                  
CONECT   17   11   22                                                       
CONECT   18   11                                                            
CONECT   19   15   23                                                       
CONECT   20   15                                                            
CONECT   21   16   24                                                       
CONECT   22   17   24                                                       
CONECT   23   19   25                                                       
CONECT   24   21   26   22                                                  
CONECT   25   23   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   30                                                       
CONECT   29   27                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0012455
HETATM    1  C1  UNL     1       6.884   1.442   0.537  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.739   1.917  -0.271  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.873   1.669  -1.716  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.027   0.388  -2.133  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.389   1.840   0.274  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.784   0.577   0.743  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.674  -0.526  -0.221  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.936  -1.755   0.321  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.590  -2.322   1.542  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.509  -1.825   0.155  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.000  -3.147   0.781  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.481  -2.958   0.995  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.758  -1.658   0.342  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.028  -1.007   0.691  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.011   0.444   0.316  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.990   0.577  -0.799  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.363   0.401  -0.179  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.522  -0.857   0.643  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.489  -0.613   2.122  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.327   1.055   0.026  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.424   2.441   0.685  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.649   1.251  -1.419  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.948   2.025  -1.523  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.092   1.359  -0.839  1.00  0.00           C  
HETATM   25  O2  UNL     1      -6.691   0.385  -1.665  1.00  0.00           O  
HETATM   26  C24 UNL     1      -5.780   0.836   0.527  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.424   0.227   0.647  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.442  -1.124  -0.012  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.113  -1.776  -0.087  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.687  -2.100  -1.361  1.00  0.00           O  
HETATM   31  H1  UNL     1       6.790   0.382   0.871  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.122   2.111   1.415  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.795   1.476  -0.096  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.993   3.122  -0.253  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.746   2.250  -2.168  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.989   2.106  -2.298  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.894  -0.013  -1.875  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.333   2.640   1.105  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.612   2.285  -0.454  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.362   0.282   1.671  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.786   0.878   1.198  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.769  -0.865  -0.376  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.315  -0.285  -1.214  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.308  -2.537  -0.462  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.459  -3.421   1.580  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.414  -1.797   2.473  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.704  -2.205   1.359  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.267  -1.980  -0.945  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.454  -3.296   1.787  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.259  -4.006   0.164  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.773  -3.017   2.063  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.997  -3.766   0.401  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.742  -1.824  -0.770  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.361  -1.094   1.746  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.559   0.991   1.195  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.041   1.661  -1.114  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.194  -0.051  -1.665  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.093   0.508  -0.994  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.538   1.279   0.500  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.725   0.473   2.333  1.00  0.00           H  
HETATM   61  H31 UNL     1       1.095  -1.304   2.713  1.00  0.00           H  
HETATM   62  H32 UNL     1      -0.550  -0.714   2.559  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.041   2.310   1.722  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.749   3.108   0.098  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.450   2.803   0.736  1.00  0.00           H  
HETATM   66  H36 UNL     1      -2.885   1.882  -1.949  1.00  0.00           H  
HETATM   67  H37 UNL     1      -3.762   0.344  -2.007  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.195   2.050  -2.626  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.822   3.099  -1.248  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.895   2.142  -0.708  1.00  0.00           H  
HETATM   71  H41 UNL     1      -7.263   0.840  -2.323  1.00  0.00           H  
HETATM   72  H42 UNL     1      -5.999   1.604   1.303  1.00  0.00           H  
HETATM   73  H43 UNL     1      -6.526   0.012   0.732  1.00  0.00           H  
HETATM   74  H44 UNL     1      -4.189   0.105   1.713  1.00  0.00           H  
HETATM   75  H45 UNL     1      -4.867  -1.074  -1.046  1.00  0.00           H  
HETATM   76  H46 UNL     1      -5.198  -1.738   0.561  1.00  0.00           H  
HETATM   77  H47 UNL     1      -3.190  -2.757   0.469  1.00  0.00           H  
HETATM   78  H48 UNL     1      -3.509  -2.168  -1.929  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    5   34
CONECT    3    4   35   36
CONECT    4   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   10   44
CONECT    9   45   46   47
CONECT   10   11   18   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   18   53
CONECT   14   15   29   54
CONECT   15   16   20   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19
CONECT   19   60   61   62
CONECT   20   21   22   27
CONECT   21   63   64   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   26   70
CONECT   25   71
CONECT   26   27   72   73
CONECT   27   28   74
CONECT   28   29   75   76
CONECT   29   30   77
CONECT   30   78
END

HMDB0012455
     RDKit          3D
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.8837    1.4422    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    1.9170   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727    1.6695   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    0.3884   -2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    1.8401    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    0.5768    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -0.5261   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -1.7547    0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5901   -2.3217    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.8254    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -3.1471    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -2.9577    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.6582    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -1.0071    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    0.4438    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.5772   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    0.4013   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -0.8568    0.6428 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4893   -0.6125    2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    1.0555    0.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4243    2.4408    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    1.2515   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483    2.0251   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0921    1.3590   -0.8393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6910    0.3854   -1.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805    0.8360    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    0.2268    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -1.1241   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -1.7757   -0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6874   -2.1003   -1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905    0.3825    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224    2.1109    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947    1.4757   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9932    3.1225   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    2.2496   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    2.1055   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -0.0132   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    2.6401    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    2.2846   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    0.2825    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.8776    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -0.8654   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -0.2847   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -2.5373   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -3.4206    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.7972    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -2.2049    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -1.9805   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -3.2960    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -4.0060    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -3.0175    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.7663    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -1.8243   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -1.0937    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    0.9911    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    1.6611   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -0.0505   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.5083   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    1.2794    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    0.4727    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -1.3039    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -0.7143    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405    2.3097    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    3.1081    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496    2.8033    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.8818   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    0.3444   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    2.0500   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217    3.0989   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8948    2.1422   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628    0.8404   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    1.6041    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260    0.0120    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    0.1053    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -1.0737   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -1.7382    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -2.7574    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -2.1676   -1.9290 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18 10  1  0
 27 20  1  0
 18 13  1  0
 29 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  1
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  1
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3 a,7 a,26-Trihydroxy-5b-cholestane	Generator
3 Α,7 α,26-trihydroxy-5β-cholestane	Generator
5 beta-Cholestane-3 alpha,7 alpha,26-triol	MeSH
Cholestane-3,7,26-triol	MeSH
(25R)-5beta-Cholestane-3alpha,7alpha,26-triol	HMDB
(3alpha,5beta,7alpha)-Cholestane-3,7,26-triol	HMDB
3alpha,7alpha,26-Trihydroxy-5beta-cholestane	HMDB
5beta-Cholestan-3alpha,7alpha,26-triol	HMDB
5beta-Cholestane-3alpha,7alpha,26-triol	HMDB

Chemical Formula

C₂₇H₄₈O₃

Average Molecular Weight

420.6682

Monoisotopic Molecular Weight

420.360345402

IUPAC Name

(2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

Traditional Name

(2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

CAS Registry Number

15313-69-6

SMILES

CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1

InChI Key

OQIJRBFRXGIHMI-KZQGXEQDSA-N

Chemical Taxonomy

Description

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

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0012455)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0012455)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012455)

Source

Endogenous

Endogenous (HMDB: HMDB0012455)

Animal

Animal (HMDB: HMDB0012455)

Exogenous

Food

Food (HMDB: HMDB0012455)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0012455)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0012455)

Biochemical pathway

Disease pathway

Congenital Bile Acid Synthesis Defect Type II (HMDB: HMDB0012455)
27-Hydroxylase Deficiency (PathBank: SMP0120652)
Cerebrotendinous Xanthomatosis (CTX) (PathBank: SMP0120683)
Familial Hypercholanemia (FHCA) (PathBank: SMP0120697)
Zellweger Syndrome (PathBank: SMP0120715)
Congenital Bile Acid Synthesis Defect Type II (PathBank: SMP0120687)
Congenital Bile Acid Synthesis Defect Type III (PathBank: SMP0120688)

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0012455)
Bile Acid Biosynthesis (PathBank: SMP0087329)

Lipid metabolism pathway (HMDB: HMDB0012455)

Cellular process

Cell signaling (HMDB: HMDB0012455)

Biochemical process

Lipid transport (HMDB: HMDB0012455)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012455)

Molecular messenger

Signaling molecule (HMDB: HMDB0012455)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012455)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.95	ALOGPS
logP	4.85	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	17.42	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.21 m³·mol⁻¹	ChemAxon
Polarizability	52.35 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]+	201.611	31661259
DarkChem	[M-H]-	193.719	31661259
DeepCCS	[M-2H]-	239.462	30932474
DeepCCS	[M+Na]+	214.888	30932474
AllCCS	[M+H]+	209.6	32859911
AllCCS	[M+H-H2O]+	207.7	32859911
AllCCS	[M+NH4]+	211.3	32859911
AllCCS	[M+Na]+	211.8	32859911
AllCCS	[M-H]-	203.4	32859911
AllCCS	[M+Na-2H]-	205.6	32859911
AllCCS	[M+HCOO]-	208.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.79 minutes	32390414
Predicted by Siyang on May 30, 2022	17.9011 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.42 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	60.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3241.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	293.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	244.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	606.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	854.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	743.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1400.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	622.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1897.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	462.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	522.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	188.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	335.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C	2590.6	Standard polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C	3304.1	Standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C	3674.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,1TMS,isomer #1	CC(CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O)CO[Si](C)(C)C	3554.0	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,1TMS,isomer #2	CC(CO)CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C	3528.6	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,1TMS,isomer #3	CC(CO)CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O	3521.6	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,2TMS,isomer #1	CC(CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O)CO[Si](C)(C)C	3508.8	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,2TMS,isomer #2	CC(CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C	3469.2	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,2TMS,isomer #3	CC(CO)CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C	3488.3	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,3TMS,isomer #1	CC(CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C	3417.8	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,1TBDMS,isomer #1	CC(CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O)CO[Si](C)(C)C(C)(C)C	3797.1	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,1TBDMS,isomer #2	CC(CO)CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	3725.7	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,1TBDMS,isomer #3	CC(CO)CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O	3737.7	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,2TBDMS,isomer #1	CC(CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O)CO[Si](C)(C)C(C)(C)C	4000.9	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,2TBDMS,isomer #2	CC(CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3906.7	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,2TBDMS,isomer #3	CC(CO)CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	3890.3	Semi standard non polar	33892256
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane,3TBDMS,isomer #1	CC(CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4127.3	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 - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvi-0239300000-2d6fa65b7814b167dc14	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1310149000-9437be2a819c430e4a74	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 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 - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 10V, Positive-QTOF	splash10-0udr-0006900000-db130a37a7a56760612d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 20V, Positive-QTOF	splash10-0f79-1009300000-cb8caefba28321f5829d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 40V, Positive-QTOF	splash10-05fr-2029000000-c0f180712508d632dc23	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 10V, Negative-QTOF	splash10-014i-0001900000-618009004df62f6c9bf9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 20V, Negative-QTOF	splash10-0uxr-0004900000-7a224517b07b79f9aa8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 40V, Negative-QTOF	splash10-00dr-2009100000-4d1414e27f71a6efe285	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 10V, Positive-QTOF	splash10-0uk9-0102900000-4b21863a4bcbc27f0eb3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 20V, Positive-QTOF	splash10-0079-9124200000-cdd30e3905eb978af755	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 40V, Positive-QTOF	splash10-07kb-9420000000-0593538d66580bbdaca6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 10V, Negative-QTOF	splash10-014i-0000900000-0e0f641afc2bb1c607ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 20V, Negative-QTOF	splash10-014i-0000900000-e524a811b2062225068c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 40V, Negative-QTOF	splash10-014i-0002900000-2d299168fadc0554ef8f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Primary bile acid biosynthesis	Not Available
Congenital Bile Acid Synthesis Defect Type II		Not Available
Congenital Bile Acid Synthesis Defect Type III		Not Available
Familial Hypercholanemia (FHCA)		Not Available
Zellweger Syndrome		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029071

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05444

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481409

PDB ID

Not Available

ChEBI ID

28540

Food Biomarker Ontology

Not Available

VMH ID

XOL7AH3

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.

Enzymes

Enzyme Details

1. Sterol 26-hydroxylase, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the first step in the oxidation of the side chain of sterol intermediates; the 27-hydroxylation of 5-beta-cholestane-3-alpha,7-alpha,12-alpha-triol. Has also a vitamin D3-25-hydroxylase activity.
Gene Name:: CYP27A1
Uniprot ID:: Q02318
Molecular weight:: 60234.28

Reactions

3a,7a-Dihydroxy-5b-cholestane + NADPH + Oxygen → 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane + NADP + Water	details
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane → 3a,7a-Dihydroxy-5b-cholestan-26-al	details

Showing metabocard for 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (HMDB0012455)

MOL for HMDB0012455 (3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane)

3D MOL for HMDB0012455 (3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane)

3D SDF for HMDB0012455 (3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane)

3D-SDF for HMDB0012455 (3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane)

PDB for HMDB0012455 (3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane)

3D PDB for HMDB0012455 (3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane)

SMILES for HMDB0012455 (3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane)

INCHI for HMDB0012455 (3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane)

Structure for HMDB0012455 (3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane)

3D Structure for HMDB0012455 (3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions