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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

2009-02-02 11:56:09 UTC

Update Date

2022-03-07 02:51:12 UTC

HMDB ID

HMDB0011643

Secondary Accession Numbers

HMDB11643

Metabolite Identification

Common Name

(24R)-Cholest-5-ene-3-beta,24-diol

Description

(24R)-Cholest-5-ene-3-beta,24-diol or 24(R)-Hydroxycholesterol is a hydroxysterol. It is a substrate for Cytochrome P450 39A1 (EC 1.14.13.99), which is primarily a liver-specific enzyme. It is involved in the following reaction: (24R)-cholest-5-ene-3-beta,24-diol + NADPH + O(2) = (24R)-cholest-5-ene-3-beta,7-alpha,24-triol + NADP(+) + H(2)O. 24(R)-Hydroxycholesterol is an intermediate in bile acid metabolism. The majority of circulating 24-hydroxycholesterol in humans is made in the brain and is increased in serum of Alzheimer patients. 24(S)-Hydroxycholesterol is generally more abundant in human tissues than 24(R)-Hydroxycholesterol. It has also been shown that 24(R) and 24(S)-Hydroxycholesterols are substrates for hepatic cholesterol 7-a hydroxylase (CYP7A), leading to the production of 7-alpha hydroxylated bile acids.

Structure

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


  Mrv0541 02241201482D          

 32 35  0  0  1  0            999 V2000
   10.1122   -5.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619   -5.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8048   -4.6503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3734   -5.4818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8048   -5.4818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6619   -6.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0848   -5.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5163   -4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277   -2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9391   -3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0848   -4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505   -7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5163   -3.4160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9505   -5.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277   -5.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734   -7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0848   -6.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6505   -2.9961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2305   -6.7160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2305   -5.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619   -5.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8048   -3.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3111   -3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -7.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8048   -2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0819   -2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3705   -4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781   -2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -6.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8260   -6.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
 14  2  1  0  0  0  0
  2 23  1  1  0  0  0
 11  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 24  1  1  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
 15  4  1  0  0  0  0
  7  5  1  0  0  0  0
 16  5  1  0  0  0  0
 12  6  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  1  0  0  0  0
 13  8  1  0  0  0  0
 19  8  1  0  0  0  0
 13  9  1  0  0  0  0
 10  9  1  0  0  0  0
 20 10  1  0  0  0  0
 15 11  1  0  0  0  0
 21 12  1  0  0  0  0
 13 27  1  6  0  0  0
 22 14  1  0  0  0  0
 19 16  1  0  0  0  0
 18 17  1  0  0  0  0
 25 20  1  0  0  0  0
 22 21  1  0  0  0  0
 21 26  1  1  0  0  0
 28 25  1  0  0  0  0
 29 25  1  0  0  0  0
 20 30  1  1  0  0  0
  4 31  1  6  0  0  0
  7  1  1  1  0  0  0
  5 32  1  6  0  0  0
M  END

HMDB0011643
     RDKit          3D
(24R)-Cholest-5-ene-3-beta,24-diol
 75 78  0  0  0  0  0  0  0  0999 V2000
    7.9439    0.3879   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -0.1024   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -0.1023    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    0.8544   -0.4708 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9845    2.1305   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    0.5453    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -0.8404   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.1837    0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5220   -1.1291    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.3511   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -0.6927   -1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -0.5538   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.1206   -0.9922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1570    0.1017   -0.9492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6540    1.1496   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    1.6635   -1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    1.2702   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440    1.8232   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492    0.8631    0.4401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2949   -0.1433   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2878    0.2983    1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    0.4897    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.2317    0.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4087   -1.1677   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    0.4613    0.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9736   -0.2105    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    0.0765    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -0.6274    0.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3820   -2.0692    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401   -0.4774   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896    1.2450   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6449    0.6109   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149   -1.1297   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -0.9954    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    0.8286    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0199   -0.2006    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    0.8809   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406    2.3460    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    0.6949    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    1.3190   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -0.8898   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -1.5491    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -2.2611    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -0.1058    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -1.6218    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -1.7941    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    0.7235   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -1.7590   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -0.0193   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -1.5407   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    0.0288   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    1.1685   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -0.8690   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    0.7641   -2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    1.9911   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    2.4117   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568    2.7315    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5605    2.1967   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8859    1.3955    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708   -0.0508   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711   -0.7959    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770    0.6852    2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    1.5273    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -0.2304    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -1.2471   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5346    1.5639    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    0.2594    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -1.2836    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.1868    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -0.0926    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -2.5422    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -2.6545   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -2.2478   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
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 11 12  1  0
 12 13  1  0
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 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
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 22 23  1  0
 23 24  1  6
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 23 17  1  0
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 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END


  Mrv0541 02241201482D          

 32 35  0  0  1  0            999 V2000
   10.1122   -5.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619   -5.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8048   -4.6503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3734   -5.4818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8048   -5.4818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6619   -6.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0848   -5.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5163   -4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277   -2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9391   -3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0848   -4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505   -7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3705   -4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781   -2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -6.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8260   -6.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 30  1  1  0  0  0
  4 31  1  6  0  0  0
  7  1  1  1  0  0  0
  5 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0011643

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC([C@H](C)CC[C@@H](O)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22?,23+,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
IOWMKBFJCNLRTC-BPWUYGJYSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.93759352313896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,15R)-14-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.804124233666668

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.7789746459014

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9525922058984736

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.20899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,15R)-14-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011643
     RDKit          3D
(24R)-Cholest-5-ene-3-beta,24-diol
 75 78  0  0  0  0  0  0  0  0999 V2000
    7.9439    0.3879   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -0.1024   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -0.1023    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    0.8544   -0.4708 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9845    2.1305   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    0.5453    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -0.8404   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.1837    0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5220   -1.1291    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.3511   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -0.6927   -1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -0.5538   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.1206   -0.9922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1570    0.1017   -0.9492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6540    1.1496   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    1.6635   -1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    1.2702   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440    1.8232   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492    0.8631    0.4401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2949   -0.1433   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2878    0.2983    1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    0.4897    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.2317    0.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4087   -1.1677   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    0.4613    0.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9736   -0.2105    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    0.0765    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -0.6274    0.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3820   -2.0692    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401   -0.4774   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896    1.2450   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6449    0.6109   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149   -1.1297   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -0.9954    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    0.8286    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0199   -0.2006    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    0.8809   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406    2.3460    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    0.6949    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    1.3190   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -0.8898   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -1.5491    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -2.2611    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -0.1058    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -1.6218    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -1.7941    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    0.7235   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -1.7590   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -0.0193   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -1.5407   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    0.0288   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    1.1685   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -0.8690   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    0.7641   -2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    1.9911   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    2.4117   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568    2.7315    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5605    2.1967   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8859    1.3955    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708   -0.0508   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711   -0.7959    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770    0.6852    2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    1.5273    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -0.2304    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -1.2471   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453   -1.6971    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -1.7983    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    1.5639    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    0.2594    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -1.2836    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.1868    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -0.0926    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -2.5422    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -2.6545   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -2.2478   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  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  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  6
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  1
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  6
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  1
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  1
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  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  H   UNK     0      18.876  -9.401   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      16.169 -11.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.169  -8.681   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.497 -10.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.169 -10.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.169 -12.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.825 -11.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.497  -7.913   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.825  -5.593   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.153  -6.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.825  -7.913   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.841 -13.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.497  -6.377   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.841 -10.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.497  -8.681   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.825 -10.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.497 -13.305   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.825 -12.537   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.825  -8.681   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.481  -5.593   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.497 -12.537   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.497 -11.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.169  -9.449   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.169  -7.145   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.714  -6.377   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.153 -13.321   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.169  -5.593   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.153  -5.593   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.825  -7.913   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      25.532  -3.927   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      17.562 -11.677   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      20.209 -11.844   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    4    6   14   23                                             
CONECT    3   11    8   24    5                                             
CONECT    4    2    7   15   31                                             
CONECT    5    3    7   16   32                                             
CONECT    6    2   12   17                                                  
CONECT    7    4    5   18    1                                             
CONECT    8    3   13   19                                                  
CONECT    9   13   10                                                       
CONECT   10    9   20                                                       
CONECT   11    3   15                                                       
CONECT   12    6   21                                                       
CONECT   13    8    9   27                                                  
CONECT   14    2   22                                                       
CONECT   15    4   11                                                       
CONECT   16    5   19                                                       
CONECT   17    6   18                                                       
CONECT   18    7   17                                                       
CONECT   19    8   16                                                       
CONECT   20   10   25   30                                                  
CONECT   21   12   22   26                                                  
CONECT   22   14   21                                                       
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25   20   28   29                                                  
CONECT   26   21                                                            
CONECT   27   13                                                            
CONECT   28   25                                                            
CONECT   29   25                                                            
CONECT   30   20                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0011643
HETATM    1  C1  UNL     1       7.944   0.388  -0.755  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.667  -0.102  -0.059  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.943  -0.102   1.408  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.576   0.854  -0.471  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.984   2.130  -0.024  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.251   0.545   0.185  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.789  -0.840  -0.180  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.453  -1.184   0.466  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.522  -1.129   1.952  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.423  -0.351  -0.182  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.425  -0.693  -1.680  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.024  -0.554  -2.146  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.669   0.121  -0.992  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.157   0.102  -0.949  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.654   1.150  -1.925  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.003   1.663  -1.572  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.705   1.270  -0.539  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.044   1.823  -0.242  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.949   0.863   0.440  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.295  -0.143  -0.493  1.00  0.00           O  
HETATM   21  C19 UNL     1      -6.288   0.298   1.658  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.798   0.490   1.729  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.172   0.232   0.403  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.409  -1.168  -0.050  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.673   0.461   0.401  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.974  -0.210   1.535  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.488   0.077   1.397  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.009  -0.627   0.175  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.382  -2.069   0.079  1.00  0.00           C  
HETATM   30  H1  UNL     1       8.640  -0.477  -0.821  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.390   1.245  -0.233  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.645   0.611  -1.803  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.515  -1.130  -0.406  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.457  -0.995   1.896  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.569   0.829   1.865  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.020  -0.201   1.592  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.534   0.881  -1.560  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.641   2.346   0.860  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.365   0.695   1.269  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.537   1.319  -0.168  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.707  -0.890  -1.285  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.589  -1.549   0.115  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.285  -2.261   0.190  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.461  -0.106   2.377  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.499  -1.622   2.244  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.750  -1.794   2.405  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.588   0.724  -0.115  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.695  -1.759  -1.828  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.092  -0.019  -2.240  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.502  -1.541  -2.301  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.087   0.029  -3.086  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.300   1.169  -0.951  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.575  -0.869  -1.339  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.634   0.764  -2.978  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.931   1.991  -1.892  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.422   2.412  -2.219  1.00  0.00           H  
HETATM   57  H28 UNL     1      -5.957   2.732   0.422  1.00  0.00           H  
HETATM   58  H29 UNL     1      -6.560   2.197  -1.156  1.00  0.00           H  
HETATM   59  H30 UNL     1      -7.886   1.396   0.751  1.00  0.00           H  
HETATM   60  H31 UNL     1      -6.771  -0.051  -1.306  1.00  0.00           H  
HETATM   61  H32 UNL     1      -6.571  -0.796   1.681  1.00  0.00           H  
HETATM   62  H33 UNL     1      -6.777   0.685   2.607  1.00  0.00           H  
HETATM   63  H34 UNL     1      -4.624   1.527   2.090  1.00  0.00           H  
HETATM   64  H35 UNL     1      -4.434  -0.230   2.520  1.00  0.00           H  
HETATM   65  H36 UNL     1      -4.598  -1.247  -1.146  1.00  0.00           H  
HETATM   66  H37 UNL     1      -5.245  -1.697   0.447  1.00  0.00           H  
HETATM   67  H38 UNL     1      -3.508  -1.798   0.215  1.00  0.00           H  
HETATM   68  H39 UNL     1      -2.535   1.564   0.532  1.00  0.00           H  
HETATM   69  H40 UNL     1      -2.336   0.259   2.481  1.00  0.00           H  
HETATM   70  H41 UNL     1      -2.129  -1.284   1.624  1.00  0.00           H  
HETATM   71  H42 UNL     1      -0.428   1.187   1.194  1.00  0.00           H  
HETATM   72  H43 UNL     1       0.068  -0.093   2.309  1.00  0.00           H  
HETATM   73  H44 UNL     1      -0.630  -2.542   1.053  1.00  0.00           H  
HETATM   74  H45 UNL     1       0.408  -2.655  -0.458  1.00  0.00           H  
HETATM   75  H46 UNL     1      -1.297  -2.248  -0.561  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5    6   37
CONECT    5   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   10   43
CONECT    9   44   45   46
CONECT   10   11   28   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   28   52
CONECT   14   15   25   53
CONECT   15   16   54   55
CONECT   16   17   17   56
CONECT   17   18   23
CONECT   18   19   57   58
CONECT   19   20   21   59
CONECT   20   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25
CONECT   24   65   66   67
CONECT   25   26   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29
CONECT   29   73   74   75
END

HMDB0011643
     RDKit          3D
(24R)-Cholest-5-ene-3-beta,24-diol
 75 78  0  0  0  0  0  0  0  0999 V2000
    7.9439    0.3879   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -0.1024   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -0.1023    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    0.8544   -0.4708 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9845    2.1305   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    0.5453    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -0.8404   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.1837    0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5220   -1.1291    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.3511   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -0.6927   -1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -0.5538   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.1206   -0.9922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1570    0.1017   -0.9492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6540    1.1496   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    1.6635   -1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    1.2702   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440    1.8232   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492    0.8631    0.4401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2949   -0.1433   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2878    0.2983    1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    0.4897    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.2317    0.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4087   -1.1677   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    0.4613    0.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9736   -0.2105    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    0.0765    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -0.6274    0.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3820   -2.0692    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401   -0.4774   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896    1.2450   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6449    0.6109   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149   -1.1297   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -0.9954    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    0.8286    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0199   -0.2006    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    0.8809   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406    2.3460    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    0.6949    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    1.3190   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -0.8898   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -1.5491    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -2.2611    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -0.1058    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -1.6218    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -1.7941    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    0.7235   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -1.7590   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -0.0193   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -1.5407   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    0.0288   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    1.1685   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -0.8690   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    0.7641   -2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    1.9911   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    2.4117   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568    2.7315    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5605    2.1967   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8859    1.3955    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708   -0.0508   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711   -0.7959    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770    0.6852    2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    1.5273    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -0.2304    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -1.2471   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453   -1.6971    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -1.7983    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    1.5639    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    0.2594    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -1.2836    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.1868    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -0.0926    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -2.5422    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -2.6545   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -2.2478   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  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  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  6
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  1
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  6
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  1
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  1
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(24R)-Cholest-5-ene-3-b,24-diol	Generator
(24R)-Cholest-5-ene-3-β,24-diol	Generator
(24R)-24-Hydroxycholesterol	HMDB
24(R)-Hydoxycholesterol	HMDB
5-Cholesten-3-beta,24(R)-diol	HMDB
Cholest-5-ene-3,24-diol	HMDB
Cholest-5-ene-3-beta,24-diol	HMDB
Cholest-5-ene-3b,24-diol	HMDB
(24R)-Hydroxycholesterol	ChEBI
(3beta,24R)-Cholest-5-ene-3,24-diol	ChEBI
24(R)-Hydroxycholesterol	ChEBI
24-Epicerebrosterol	ChEBI
24R-Hydroxycholesterol	ChEBI
Cholest-5-ene-3beta,24R-diol	ChEBI
(3b,24R)-Cholest-5-ene-3,24-diol	Generator
(3Β,24R)-cholest-5-ene-3,24-diol	Generator
Cholest-5-ene-3b,24R-diol	Generator
Cholest-5-ene-3β,24R-diol	Generator

Chemical Formula

C₂₇H₄₆O₂

Average Molecular Weight

402.6529

Monoisotopic Molecular Weight

402.349780716

IUPAC Name

(1S,2R,5S,10S,11S,15R)-14-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

Traditional Name

(1S,2R,5S,10S,11S,15R)-14-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC([C@H](C)CC[C@@H](O)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22?,23+,24+,25-,26+,27-/m1/s1

InChI Key

IOWMKBFJCNLRTC-BPWUYGJYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid 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

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

24-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0011643)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0011643)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011643)

Source

Endogenous

Endogenous (HMDB: HMDB0011643)

Animal

Animal (HMDB: HMDB0011643)

Exogenous

Food

Food (HMDB: HMDB0011643)

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: HMDB0011643)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0011643)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0011643)

Lipid metabolism pathway (HMDB: HMDB0011643)

Cellular process

Cell signaling (HMDB: HMDB0011643)

Biochemical process

Lipid transport (HMDB: HMDB0011643)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0011643)

Molecular messenger

Signaling molecule (HMDB: HMDB0011643)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011643)

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	0.0004 g/L	ALOGPS
logP	5.7	ALOGPS
logP	5.8	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.21 m³·mol⁻¹	ChemAxon
Polarizability	50.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.509	31661259
DarkChem	[M-H]-	188.194	31661259
DeepCCS	[M-2H]-	238.648	30932474
DeepCCS	[M+Na]+	213.834	30932474
AllCCS	[M+H]+	206.4	32859911
AllCCS	[M+H-H2O]+	204.3	32859911
AllCCS	[M+NH4]+	208.2	32859911
AllCCS	[M+Na]+	208.8	32859911
AllCCS	[M-H]-	203.4	32859911
AllCCS	[M+Na-2H]-	205.3	32859911
AllCCS	[M+HCOO]-	207.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(24R)-Cholest-5-ene-3-beta,24-diol	[H][C@@]12CCC([C@H](C)CC[C@@H](O)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	2674.4	Standard polar	33892256
(24R)-Cholest-5-ene-3-beta,24-diol	[H][C@@]12CCC([C@H](C)CC[C@@H](O)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	3329.4	Standard non polar	33892256
(24R)-Cholest-5-ene-3-beta,24-diol	[H][C@@]12CCC([C@H](C)CC[C@@H](O)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	3444.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(24R)-Cholest-5-ene-3-beta,24-diol,1TMS,isomer #1	CC(C)[C@@H](CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3379.1	Semi standard non polar	33892256
(24R)-Cholest-5-ene-3-beta,24-diol,1TMS,isomer #2	CC(C)[C@H](O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3412.3	Semi standard non polar	33892256
(24R)-Cholest-5-ene-3-beta,24-diol,2TMS,isomer #1	CC(C)[C@@H](CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C	3415.6	Semi standard non polar	33892256
(24R)-Cholest-5-ene-3-beta,24-diol,1TBDMS,isomer #1	CC(C)[C@@H](CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	3636.6	Semi standard non polar	33892256
(24R)-Cholest-5-ene-3-beta,24-diol,1TBDMS,isomer #2	CC(C)[C@H](O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3627.2	Semi standard non polar	33892256
(24R)-Cholest-5-ene-3-beta,24-diol,2TBDMS,isomer #1	CC(C)[C@@H](CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)O[Si](C)(C)C(C)(C)C	3901.3	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 - (24R)-Cholest-5-ene-3-beta,24-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-1009000000-918c634f2e40ac4fb8c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2111290000-94668570804377216a37	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol 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 - (24R)-Cholest-5-ene-3-beta,24-diol 10V, Negative-QTOF	splash10-0udi-0003900000-db2e1b276e6052150b6f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol 20V, Negative-QTOF	splash10-0ue9-0009700000-55fe1a48489ad8aa8bb6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol 40V, Negative-QTOF	splash10-00ri-7009000000-7a2a5d9fa1c30ba0c55b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol 10V, Negative-QTOF	splash10-0udi-0000900000-079f76b4d985e4b92c9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol 20V, Negative-QTOF	splash10-0udi-2002900000-8f2c13356a2deb497dc5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol 40V, Negative-QTOF	splash10-0fr2-3019200000-8713943f0050708c3c27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol 10V, Positive-QTOF	splash10-0f79-0009200000-0f92e092c978feb7ef4a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol 20V, Positive-QTOF	splash10-00kr-4119100000-6a8569b9873ebded521a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol 40V, Positive-QTOF	splash10-0c01-5049000000-3466fdb5c0a23399bea3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol 10V, Positive-QTOF	splash10-00kr-0209100000-bfa601e19f304e87cbf0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol 20V, Positive-QTOF	splash10-07vu-4559000000-a66619fe39b0d508ca4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-Cholest-5-ene-3-beta,24-diol 40V, Positive-QTOF	splash10-0a4i-5962000000-9419106f12041db2bda5	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028339

KNApSAcK ID

Not Available

Chemspider ID

9681931

KEGG Compound ID

C15497

BioCyc ID

CPD-7229

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481009

PDB ID

Not Available

ChEBI ID

55458

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. 24-hydroxycholesterol 7-alpha-hydroxylase

General function:: Involved in monooxygenase activity
Specific function:: Involved in the bile acid metabolism. Has a preference for 24-hydroxycholesterol, and converts it into a 7-alpha-hydroxylated product.
Gene Name:: CYP39A1
Uniprot ID:: Q9NYL5
Molecular weight:: 54115.29

Reactions

(24R)-Cholest-5-ene-3-beta,24-diol + NADPH + Oxygen → (24R)-Cholest-5-ene-3-beta,7-alpha,24-triol + NADP + Water	details

Showing metabocard for (24R)-Cholest-5-ene-3-beta,24-diol (HMDB0011643)

MOL for HMDB0011643 ((24R)-Cholest-5-ene-3-beta,24-diol)

3D MOL for HMDB0011643 ((24R)-Cholest-5-ene-3-beta,24-diol)

3D SDF for HMDB0011643 ((24R)-Cholest-5-ene-3-beta,24-diol)

3D-SDF for HMDB0011643 ((24R)-Cholest-5-ene-3-beta,24-diol)

PDB for HMDB0011643 ((24R)-Cholest-5-ene-3-beta,24-diol)

3D PDB for HMDB0011643 ((24R)-Cholest-5-ene-3-beta,24-diol)

SMILES for HMDB0011643 ((24R)-Cholest-5-ene-3-beta,24-diol)

INCHI for HMDB0011643 ((24R)-Cholest-5-ene-3-beta,24-diol)

Structure for HMDB0011643 ((24R)-Cholest-5-ene-3-beta,24-diol)

3D Structure for HMDB0011643 ((24R)-Cholest-5-ene-3-beta,24-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions