MiMeDB: Showing metabocard for 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (MMDBc0047969)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:19:42 UTC

Update Date

2024-04-30 20:34:14 UTC

Metabolite ID

MMDBc0047969

Metabolite Identification

Common Name

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

Description

3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane is found in the primary bile acid biosynthesis pathway. 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane is produced from 3 alpha,7 alpha-Dihydroxy-5beta-cholestane through the action of CYP27A (E1.14.13.15). 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane is then converted to 3 alpha,7 alpha-Dihydroxy-5beta-cholestan-26-al by CYP27A (E1.14.13.15).

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
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   -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
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    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
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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
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   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
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  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>
MMDBc0047969

> <DATABASE_NAME>
MIME

> <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

Synonyms

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

Molecular Formula

C₂₇H₄₈O₃

Average Mass

420.6682

Monoisotopic Mass

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

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvi-0239300000-2d6fa65b7814b167dc14	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1310149000-9437be2a819c430e4a74	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-0006900000-db130a37a7a56760612d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-1009300000-cb8caefba28321f5829d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-2029000000-c0f180712508d632dc23	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0001900000-618009004df62f6c9bf9	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-0004900000-7a224517b07b79f9aa8c	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-2009100000-4d1414e27f71a6efe285	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-0102900000-4b21863a4bcbc27f0eb3	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-9124200000-cdd30e3905eb978af755	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07kb-9420000000-0593538d66580bbdaca6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-0e0f641afc2bb1c607ec	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000900000-e524a811b2062225068c	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0002900000-2d299168fadc0554ef8f	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192648	Sterol 26-hydroxylase, mitochondrial	Unknown	Q02318	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001854	3a,7a-Dihydroxy-5b-cholestane	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0001855	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	3a,7a-Dihydroxy-5b-cholestan-26-al	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0002693	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	3a,7a-Dihydroxy-5b-cholestan-26-al	Not Available	VMH	5487878 6338006 6379302
MMDBr0004053	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	3a,7a-Dihydroxy-5b-cholestan-26-al	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	9660774
MMDBr0009556	3a,7a-Dihydroxy-5b-cholestane	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009557	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	3a,7a-Dihydroxy-5b-cholestan-26-al	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0009594	7Alpha,26-Dihydroxy-5Beta-Cholestan-3-One	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	aldo-keto reductase family 1, member C4	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	210	Human feces; Pig ; Human ; Cattle ; Human stool; Human subgingival plaque	Metabolic reconstruction
Bacteria	Proteobacteria	118	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab	Metabolic reconstruction
Bacteria	Actinobacteria	78	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	28	Human feces; Human ; Human stool	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	3	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	2		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0012455

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

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (MMDBc0047969)

MOL for #<Metabolite:0x00007fdafeeed690>

3D MOL for #<Metabolite:0x00007fdafeeed690>

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3D-SDF for #<Metabolite:0x00007fdafeeed690>

PDB for #<Metabolite:0x00007fdafeeed690>

3D PDB for #<Metabolite:0x00007fdafeeed690>

SMILES for #<Metabolite:0x00007fdafeeed690>

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Structure for #<Metabolite:0x00007fdafeeed690>

3D Structure for #<Metabolite:0x00007fdafeeed690>