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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:17:33 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062418

Secondary Accession Numbers

HMDB62418

Metabolite Identification

Common Name

5beta-Cholestane-3alpha,7alpha,24-triol

Description

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

Structure

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


  Mrv1652303211707172D          

 39 42  0  0  1  0            999 V2000
    6.4214   -0.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2348   -2.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -0.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9368    0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    0.5711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5778   -0.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    0.7427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7708    0.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3650    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    3.5381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4691    4.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    4.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2339    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.1842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8749    1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8503   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  8  1  1  0  0  0
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  9 10  1  6  0  0  0
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 34 35  1  0  0  0  0
  9 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  1  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

HMDB0062418
     RDKit          3D
5beta-Cholestane-3alpha,7alpha,24-triol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.6062    2.1111    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548    1.2814    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 74  1  6
 28 75  1  0
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 29 77  1  6
 30 78  1  0
M  END


  Mrv1652303211707172D          

 39 42  0  0  1  0            999 V2000
    6.4214   -0.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7437    0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -0.3850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9763   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  9  6  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  9 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  1  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062418

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1

> <INCHI_KEY>
VDKSIHRRZLCAGD-RESWAWEDSA-N

> <FORMULA>
C27H48O3

> <MOLECULAR_WEIGHT>
420.678

> <EXACT_MASS>
420.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
51.939404956198366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.9009389180000005

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.7789746459014

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296339908541825

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44036930427637666

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
122.9515

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062418
     RDKit          3D
5beta-Cholestane-3alpha,7alpha,24-triol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.6062    2.1111    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548    1.2814    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    0.6762    1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    0.2628   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592   -0.5116   -0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -0.6992   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    0.0085   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -0.8705   -0.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6834   -1.6026    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.0367   -0.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3930    0.8010   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.9825   -1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    0.5361   -0.7376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2144    0.2342   -0.9004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7348   -0.3876    0.3767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9105   -1.5919    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -1.1832    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -0.6616   -0.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0760   -1.7334   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -0.7503    0.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3163   -1.8124   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -1.3607    1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913   -0.3696    2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1245    0.6110    1.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6105    1.4547    2.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    1.3688    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114    0.4129   -0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4106    1.1649   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    1.4946   -1.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8687    2.4675   -0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922    1.5263   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    2.9421   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811    2.5574    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    1.9968    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8659   -0.3253    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    0.6816    2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    1.3980    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    0.7659   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6531   -0.9041   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561   -1.2857    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -1.4287   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    0.5943   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    0.7934    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -1.6406   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -1.6340    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -2.6780    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -1.0791    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.6889    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.2210   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.7871   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.2300   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    2.0078   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    1.3042    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.4497   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.3253    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -2.2911   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -2.1551    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -0.4702    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -2.1704    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.5518   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -2.7235   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -1.8351   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117   -2.0896   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -2.7250   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -1.3919   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -1.7770    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -2.2012    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    0.2636    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940   -0.9020    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9197   -0.0209    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9077    2.3138    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038    2.0914    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278    1.8550    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9801   -0.0241   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    2.1472   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    0.6712   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    1.9328   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    2.2886    0.5224 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  1  0
 17 18  1  0
 18 19  1  6
 15 20  1  0
 20 21  1  6
 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
  3 37  1  0
  4 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  1
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  6
 15 55  1  1
 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  6
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  6
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  0
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0      11.987  -1.480   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      13.320  -2.250   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.320  -0.710   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.653  -2.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      10.653  -3.790   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       9.319  -4.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.986  -2.250   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       7.905  -3.788   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       6.579  -2.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.548  -1.732   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.318  -0.399   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       7.349   0.746   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       5.842   1.066   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       4.812  -0.078   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       4.336   1.386   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       2.830   1.706   0.000  0.00  0.00           H+0
HETATM   19  O   UNK     0       3.305   0.242   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.860   2.851   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.891   3.995   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       5.921   5.140   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       4.415   5.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.445   6.604   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       6.476   7.749   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       4.969   8.069   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.951   6.284   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.427   4.820   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.397   3.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.903   3.355   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.873   2.211   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       5.366   2.531   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       8.379   1.890   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.855   0.426   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.825  -0.719   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.289  -1.195   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.654  -3.020   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.988  -2.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.654  -4.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   37                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11   35                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   35                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   31                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23   29                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   21   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   15   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    9   13   36                                             
CONECT   36   35                                                            
CONECT   37    2   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0062418
HETATM    1  C1  UNL     1       7.606   2.111   0.297  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.355   1.281   0.530  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.433   0.676   1.894  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.289   0.263  -0.573  1.00  0.00           C  
HETATM    5  O1  UNL     1       7.459  -0.512  -0.477  1.00  0.00           O  
HETATM    6  C5  UNL     1       5.127  -0.699  -0.408  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.820   0.009  -0.405  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.606  -0.870  -0.253  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.683  -1.603   1.061  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.408   0.037  -0.262  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.393   0.801  -1.595  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.063   0.983  -1.964  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.783   0.536  -0.738  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.214   0.234  -0.900  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.735  -0.388   0.377  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.910  -1.592   0.686  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.453  -1.183   0.949  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.084  -0.662  -0.335  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.076  -1.733  -1.393  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.175  -0.750   0.181  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.316  -1.812  -0.921  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.797  -1.361   1.412  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.091  -0.370   2.491  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.125   0.611   1.919  1.00  0.00           C  
HETATM   25  O2  UNL     1      -6.611   1.455   2.890  1.00  0.00           O  
HETATM   26  C24 UNL     1      -5.369   1.369   0.820  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.011   0.413  -0.263  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.411   1.165  -1.417  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.956   1.495  -1.197  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.869   2.467  -0.243  1.00  0.00           O  
HETATM   31  H1  UNL     1       8.392   1.526  -0.224  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.339   2.942  -0.396  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.981   2.557   1.237  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.508   1.997   0.520  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.866  -0.325   1.896  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.404   0.682   2.357  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.018   1.398   2.535  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.297   0.766  -1.540  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.653  -0.904  -1.368  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.356  -1.286   0.499  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.226  -1.429  -1.258  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.779   0.594  -1.370  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.868   0.793   0.381  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.569  -1.641  -1.049  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.694  -1.634   1.504  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.381  -2.678   0.954  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.057  -1.079   1.841  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.445   0.689   0.607  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.955   0.221  -2.369  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.884   1.787  -1.485  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.270   0.230  -2.773  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.296   2.008  -2.280  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.581   1.304   0.059  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.350  -0.450  -1.752  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.650   0.325   1.195  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.840  -2.291  -0.198  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.223  -2.155   1.574  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.377  -0.470   1.773  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.052  -2.170   1.176  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.868  -1.552  -2.176  1.00  0.00           H  
HETATM   61  H31 UNL     1       0.297  -2.724  -0.922  1.00  0.00           H  
HETATM   62  H32 UNL     1      -0.864  -1.835  -1.931  1.00  0.00           H  
HETATM   63  H33 UNL     1      -5.412  -2.090  -0.890  1.00  0.00           H  
HETATM   64  H34 UNL     1      -3.771  -2.725  -0.690  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.151  -1.392  -1.919  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.792  -1.777   1.076  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.246  -2.201   1.828  1.00  0.00           H  
HETATM   68  H38 UNL     1      -4.196   0.264   2.734  1.00  0.00           H  
HETATM   69  H39 UNL     1      -5.494  -0.902   3.354  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.920  -0.021   1.462  1.00  0.00           H  
HETATM   71  H41 UNL     1      -6.908   2.314   2.520  1.00  0.00           H  
HETATM   72  H42 UNL     1      -6.104   2.091   0.410  1.00  0.00           H  
HETATM   73  H43 UNL     1      -4.528   1.855   1.310  1.00  0.00           H  
HETATM   74  H44 UNL     1      -5.980  -0.024  -0.646  1.00  0.00           H  
HETATM   75  H45 UNL     1      -4.949   2.147  -1.477  1.00  0.00           H  
HETATM   76  H46 UNL     1      -4.549   0.671  -2.384  1.00  0.00           H  
HETATM   77  H47 UNL     1      -2.586   1.933  -2.159  1.00  0.00           H  
HETATM   78  H48 UNL     1      -2.304   2.289   0.522  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5    6   38
CONECT    5   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

HMDB0062418
     RDKit          3D
5beta-Cholestane-3alpha,7alpha,24-triol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.6062    2.1111    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548    1.2814    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    0.6762    1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    0.2628   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592   -0.5116   -0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -0.6992   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    0.0085   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -0.8705   -0.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6834   -1.6026    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.0367   -0.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3930    0.8010   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.9825   -1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    0.5361   -0.7376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2144    0.2342   -0.9004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7348   -0.3876    0.3767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9105   -1.5919    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -1.1832    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -0.6616   -0.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0760   -1.7334   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -0.7503    0.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3163   -1.8124   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -1.3607    1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913   -0.3696    2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1245    0.6110    1.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6105    1.4547    2.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    1.3688    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114    0.4129   -0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4106    1.1649   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    1.4946   -1.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8687    2.4675   -0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922    1.5263   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    2.9421   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811    2.5574    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    1.9968    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8659   -0.3253    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    0.6816    2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    1.3980    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    0.7659   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6531   -0.9041   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561   -1.2857    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -1.4287   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    0.5943   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    0.7934    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -1.6406   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -1.6340    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -2.6780    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -1.0791    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.6889    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.2210   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.7871   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.2300   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    2.0078   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    1.3042    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.4497   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.3253    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -2.2911   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -2.1551    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -0.4702    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -2.1704    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.5518   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -2.7235   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -1.8351   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117   -2.0896   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -2.7250   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -1.3919   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -1.7770    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -2.2012    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    0.2636    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940   -0.9020    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9197   -0.0209    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9077    2.3138    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038    2.0914    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278    1.8550    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9801   -0.0241   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    2.1472   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    0.6712   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    1.9328   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    2.2886    0.5224 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  1  0
 17 18  1  0
 18 19  1  6
 15 20  1  0
 20 21  1  6
 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
  3 37  1  0
  4 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  1
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  6
 15 55  1  1
 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  6
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  6
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₇H₄₈O₃

Average Molecular Weight

420.678

Monoisotopic Molecular Weight

420.360345406

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1

InChI Key

VDKSIHRRZLCAGD-RESWAWEDSA-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

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3alpha-hydroxy steroid (CHEBI:48700 )
7alpha-hydroxy steroid (CHEBI:48700 )
24-hydroxy steroid (CHEBI:48700 )
C27 bile acids, alcohols, and derivatives (LMST04030022 )

Ontology

Physiological effect

Health effect

Nervous system disorder

Central nervous system disorder

Psychiatric disorder

Depression (PMID: 35445772)

Alzheimer's Disease (PMID: 30337151)

Cancer

Colorectal cancer (PMID: 21724466)

Digestive system disorder

Gastrointestinal disorder

Chronic diarrhea (PMID: 19900947)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31643938)
Bile (PMID: 31643938)

Excreta

Biofluid or Excreta

Feces (PMID: 31643938)
Urine (PMID: 1112456)

Organ

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0034 g/l	ALOGPS
LogP	4.59	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.59	ALOGPS
logP	4.9	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-0.44	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	5	ChemAxon
Refractivity	122.95 m³·mol⁻¹	ChemAxon
Polarizability	51.94 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.11	31661259
DarkChem	[M-H]-	195.563	31661259
DeepCCS	[M-2H]-	230.075	30932474
DeepCCS	[M+Na]+	204.093	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	210.9	32859911
AllCCS	[M+Na]+	211.4	32859911
AllCCS	[M-H]-	204.4	32859911
AllCCS	[M+Na-2H]-	206.6	32859911
AllCCS	[M+HCOO]-	209.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5beta-Cholestane-3alpha,7alpha,24-triol	[H]C(O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C	2845.4	Standard polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol	[H]C(O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C	3431.3	Standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol	[H]C(O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C	3671.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5beta-Cholestane-3alpha,7alpha,24-triol,1TMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3433.3	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,1TMS,isomer #2	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3389.7	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,1TMS,isomer #3	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3445.5	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,2TMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3411.2	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,2TMS,isomer #2	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3347.6	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,2TMS,isomer #3	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3342.1	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,3TMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3340.8	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,1TBDMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3678.5	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,1TBDMS,isomer #2	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3615.2	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,1TBDMS,isomer #3	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	3669.6	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,2TBDMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3893.8	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,2TBDMS,isomer #2	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3802.8	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,2TBDMS,isomer #3	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3791.6	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,24-triol,3TBDMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4020.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kdl-1339400000-7e3f092d94cbfd56fea6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol GC-MS (3 TMS) - 70eV, Positive	splash10-00di-2110159000-1853e81f0ef26deb74e9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol 10V, Positive-QTOF	splash10-0udr-0006900000-f1bb28c5c16c4cfdbf96	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol 20V, Positive-QTOF	splash10-0f79-3009400000-2d2f1c2c584a1a0507e0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol 40V, Positive-QTOF	splash10-05fr-3019000000-178af907a36b51804a62	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol 10V, Negative-QTOF	splash10-014i-0001900000-dfd8ebbca51cda151fd0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol 20V, Negative-QTOF	splash10-0uxr-0002900000-f89f338cdc33d728d201	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol 40V, Negative-QTOF	splash10-0fe0-6009200000-09d8062e8b76784f46f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol 10V, Positive-QTOF	splash10-0uk9-0114900000-848b8d23147cdd837d29	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol 20V, Positive-QTOF	splash10-01p9-9507100000-9ffe15db01fda4e99427	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol 40V, Positive-QTOF	splash10-03fs-7960000000-384aefb56ab88ecd5d85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol 10V, Negative-QTOF	splash10-014i-0000900000-4672e63755105b319f43	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol 20V, Negative-QTOF	splash10-014i-0000900000-aa1ce4ba00b4c1f8030a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,24-triol 40V, Negative-QTOF	splash10-014i-0000900000-82495918e6c7eb0e661e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

48700

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 5beta-Cholestane-3alpha,7alpha,24-triol (HMDB0062418)

MOL for HMDB0062418 (5beta-Cholestane-3alpha,7alpha,24-triol)

3D MOL for HMDB0062418 (5beta-Cholestane-3alpha,7alpha,24-triol)

3D SDF for HMDB0062418 (5beta-Cholestane-3alpha,7alpha,24-triol)

3D-SDF for HMDB0062418 (5beta-Cholestane-3alpha,7alpha,24-triol)

PDB for HMDB0062418 (5beta-Cholestane-3alpha,7alpha,24-triol)

3D PDB for HMDB0062418 (5beta-Cholestane-3alpha,7alpha,24-triol)

SMILES for HMDB0062418 (5beta-Cholestane-3alpha,7alpha,24-triol)

INCHI for HMDB0062418 (5beta-Cholestane-3alpha,7alpha,24-triol)

Structure for HMDB0062418 (5beta-Cholestane-3alpha,7alpha,24-triol)

3D Structure for HMDB0062418 (5beta-Cholestane-3alpha,7alpha,24-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra