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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

2013-05-17 01:01:57 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060425

Secondary Accession Numbers

HMDB60425

Metabolite Identification

Common Name

7alpha,25-Dihydroxy-4-cholesten-3-one

Description

7alpha,25-Dihydroxy-4-cholesten-3-one belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 7alpha,25-dihydroxy-4-cholesten-3-one is considered to be a bile acid. Based on a literature review a significant number of articles have been published on 7alpha,25-Dihydroxy-4-cholesten-3-one.

Structure

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


  Mrv0541 05161318012D          

 30 33  0  0  0  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    4.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    5.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17  1  1  1  0  0  0
 17  7  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  6  0  0  0
 21  9  1  6  0  0  0
 22 11  1  6  0  0  0
 23 16  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  1  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26  4  1  6  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  6  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  2  0  0  0  0
 23 29  1  1  0  0  0
 30 25  1  0  0  0  0
M  END

HMDB0060425
     RDKit          3D
7alpha,25-Dihydroxy-4-cholesten-3-one
 74 77  0  0  0  0  0  0  0  0999 V2000
    2.1465    1.4107   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    0.5404    0.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5803    0.0547    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.2708    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    1.1781    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    0.5454   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716   -0.8891   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    0.6932    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424    1.2584   -1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.4233    0.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1170   -1.3635    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -1.8708    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -1.1381    0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5232   -0.9773    0.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0500    0.0452   -0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3088    1.3199   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.0135   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925    0.1885    0.3835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3569    0.8530    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340    0.1552   -0.0794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7772    0.1605    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923    1.3648   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    1.2656   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -0.0200   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210   -0.0260   -3.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061   -1.1837   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704   -1.1398   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -2.3406    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -2.2985    0.5802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3869   -3.1706   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    1.2978   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    2.4661   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    1.0260   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    1.2699    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.6127    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -0.5152   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827    1.9909   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    1.7718    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506    0.7143    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109    2.2566    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -1.0351   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726   -1.4364   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -1.3840    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    0.4394    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    1.7026    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7315   -0.0259   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    2.2248   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -1.0530   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -0.9429    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -2.2653    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -1.5860    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.9773    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -1.6305   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -0.5411    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -0.3833   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    1.9881   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    1.8671    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    2.0251   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.4638   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    1.9556    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.5056    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    0.8113    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516    0.4864    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    0.9007    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388   -0.8521    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5754    2.2438   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008    2.0808   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    1.3695   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3075   -2.1473   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -2.5675    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118   -3.2268   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9736   -3.9335   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  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  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 14 54  1  1
 15 55  1  6
 16 56  1  0
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 21 63  1  0
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 23 68  1  0
 23 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  1
 30 74  1  0
M  END


  Mrv0541 05161318012D          

 30 33  0  0  0  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    4.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    5.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17  1  1  1  0  0  0
 17  7  1  0  0  0  0
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 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  6  0  0  0
 21  9  1  6  0  0  0
 22 11  1  6  0  0  0
 23 16  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  1  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26  4  1  6  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  6  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  2  0  0  0  0
 23 29  1  1  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060425

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
POUKDTOWHPHYQU-HENOKILYSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.42784633287446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.9002554966666665

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5307684666132

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.14119467931331

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5418233124577129

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
122.99369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7α,25-dihydroxycholestenone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060425
     RDKit          3D
7alpha,25-Dihydroxy-4-cholesten-3-one
 74 77  0  0  0  0  0  0  0  0999 V2000
    2.1465    1.4107   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    0.5404    0.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5803    0.0547    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.2708    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    1.1781    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    0.5454   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716   -0.8891   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    0.6932    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424    1.2584   -1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.4233    0.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1170   -1.3635    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -1.8708    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -1.1381    0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5232   -0.9773    0.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0500    0.0452   -0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3088    1.3199   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.0135   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925    0.1885    0.3835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3569    0.8530    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340    0.1552   -0.0794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7772    0.1605    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923    1.3648   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    1.2656   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -0.0200   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210   -0.0260   -3.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061   -1.1837   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704   -1.1398   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -2.3406    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -2.2985    0.5802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3869   -3.1706   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    1.2978   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    2.4661   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    1.0260   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    1.2699    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.6127    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -0.5152   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827    1.9909   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    1.7718    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506    0.7143    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109    2.2566    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -1.0351   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726   -1.4364   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -1.3840    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    0.4394    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    1.7026    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7315   -0.0259   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    2.2248   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -1.0530   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -0.9429    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -2.2653    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -1.5860    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.9773    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -1.6305   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -0.5411    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -0.3833   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    1.9881   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    1.8671    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    2.0251   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.4638   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    1.9556    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.5056    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    0.8113    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516    0.4864    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    0.9007    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388   -0.8521    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1225    1.5394    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    2.2438   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008    2.0808   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    1.3695   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3075   -2.1473   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -2.5675    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118   -3.2268   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -2.7580    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -3.9335   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  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  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 14 54  1  1
 15 55  1  6
 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
 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  1
 30 74  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.165  10.629   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.436   8.468   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.275   8.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.220   9.413   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.004  10.358   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7   12                                                       
CONECT    7    6   17                                                       
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   13   19                                                       
CONECT   11   14   22                                                       
CONECT   12    6   25                                                       
CONECT   13   10   26                                                       
CONECT   14   11   27                                                       
CONECT   15   18   19                                                       
CONECT   16   18   23                                                       
CONECT   17    1    7   20                                                  
CONECT   18   15   16   26                                                  
CONECT   19   10   15   28                                                  
CONECT   20    8   17   27                                                  
CONECT   21    9   24   27                                                  
CONECT   22   11   24   26                                                  
CONECT   23   16   24   29                                                  
CONECT   24   21   22   23                                                  
CONECT   25    2    3   12   30                                             
CONECT   26    4   13   18   22                                             
CONECT   27    5   14   20   21                                             
CONECT   28   19                                                            
CONECT   29   23                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0060425
HETATM    1  C1  UNL     1       2.147   1.411  -1.145  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.167   0.540   0.065  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.580   0.055   0.308  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.405   1.271   0.551  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.822   1.178   0.875  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.702   0.545  -0.128  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.372  -0.889  -0.379  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.191   0.693   0.274  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.642   1.258  -1.364  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.091  -0.423   0.111  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.117  -1.364   1.309  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.299  -1.871   1.442  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.070  -1.138   0.395  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.523  -0.977   0.663  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.050   0.045  -0.348  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.309   1.320  -0.287  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.850   1.013  -0.702  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.293   0.189   0.384  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.357   0.853   1.737  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.534   0.155  -0.079  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.777   0.161   1.440  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.192   1.365  -0.617  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.666   1.266  -2.049  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.371  -0.020  -2.292  1.00  0.00           C  
HETATM   25  O2  UNL     1      -7.321  -0.026  -3.106  1.00  0.00           O  
HETATM   26  C24 UNL     1      -5.906  -1.184  -1.566  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.070  -1.140  -0.555  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.610  -2.341   0.144  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.181  -2.298   0.580  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.387  -3.171  -0.198  1.00  0.00           O  
HETATM   31  H1  UNL     1       3.117   1.298  -1.739  1.00  0.00           H  
HETATM   32  H2  UNL     1       1.941   2.466  -0.974  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.375   1.026  -1.879  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.999   1.270   0.939  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.667  -0.613   1.162  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.913  -0.515  -0.600  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.183   1.991  -0.288  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.890   1.772   1.464  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.951   0.714   1.901  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.211   2.257   0.983  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.958  -1.035  -1.400  1.00  0.00           H  
HETATM   42  H12 UNL     1       7.373  -1.436  -0.319  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.769  -1.384   0.385  1.00  0.00           H  
HETATM   44  H14 UNL     1       8.244   0.439   1.344  1.00  0.00           H  
HETATM   45  H15 UNL     1       8.514   1.703   0.017  1.00  0.00           H  
HETATM   46  H16 UNL     1       8.731  -0.026  -0.357  1.00  0.00           H  
HETATM   47  H17 UNL     1       6.673   2.225  -1.183  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.971  -1.053  -0.784  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.548  -0.943   2.208  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.754  -2.265   1.063  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.668  -1.586   2.457  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.371  -2.977   1.339  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.934  -1.630  -0.571  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.747  -0.541   1.661  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.935  -0.383  -1.365  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.683   1.988  -1.087  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.334   1.867   0.650  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.389   2.025  -0.755  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.883   0.464  -1.646  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.538   1.956   1.579  1.00  0.00           H  
HETATM   61  H31 UNL     1      -1.162   0.506   2.383  1.00  0.00           H  
HETATM   62  H32 UNL     1       0.576   0.811   2.314  1.00  0.00           H  
HETATM   63  H33 UNL     1      -5.852   0.486   1.567  1.00  0.00           H  
HETATM   64  H34 UNL     1      -4.150   0.901   1.954  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.739  -0.852   1.869  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.122   1.539   0.006  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.575   2.244  -0.452  1.00  0.00           H  
HETATM   68  H38 UNL     1      -6.401   2.081  -2.205  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.880   1.370  -2.794  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.307  -2.147  -1.922  1.00  0.00           H  
HETATM   71  H41 UNL     1      -5.324  -2.567   0.962  1.00  0.00           H  
HETATM   72  H42 UNL     1      -4.712  -3.227  -0.552  1.00  0.00           H  
HETATM   73  H43 UNL     1      -3.150  -2.758   1.614  1.00  0.00           H  
HETATM   74  H44 UNL     1      -2.974  -3.934  -0.473  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   10   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8    9
CONECT    7   41   42   43
CONECT    8   44   45   46
CONECT    9   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   25   26
CONECT   26   27   27   70
CONECT   27   28
CONECT   28   29   71   72
CONECT   29   30   73
CONECT   30   74
END

HMDB0060425
     RDKit          3D
7alpha,25-Dihydroxy-4-cholesten-3-one
 74 77  0  0  0  0  0  0  0  0999 V2000
    2.1465    1.4107   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    0.5404    0.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5803    0.0547    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.2708    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    1.1781    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    0.5454   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716   -0.8891   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    0.6932    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424    1.2584   -1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.4233    0.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1170   -1.3635    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -1.8708    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -1.1381    0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5232   -0.9773    0.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0500    0.0452   -0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3088    1.3199   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.0135   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925    0.1885    0.3835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3569    0.8530    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340    0.1552   -0.0794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7772    0.1605    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923    1.3648   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    1.2656   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -0.0200   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210   -0.0260   -3.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061   -1.1837   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704   -1.1398   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -2.3406    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -2.2985    0.5802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3869   -3.1706   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    1.2978   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    2.4661   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    1.0260   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    1.2699    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.6127    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -0.5152   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827    1.9909   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    1.7718    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506    0.7143    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109    2.2566    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -1.0351   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726   -1.4364   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -1.3840    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    0.4394    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    1.7026    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7315   -0.0259   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    2.2248   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -1.0530   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -0.9429    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -2.2653    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -1.5860    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.9773    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -1.6305   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -0.5411    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -0.3833   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    1.9881   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    1.8671    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    2.0251   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.4638   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    1.9556    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.5056    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    0.8113    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516    0.4864    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    0.9007    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388   -0.8521    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1225    1.5394    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    2.2438   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008    2.0808   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    1.3695   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3075   -2.1473   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -2.5675    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118   -3.2268   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -2.7580    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -3.9335   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  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  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 14 54  1  1
 15 55  1  6
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 19 62  1  0
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 29 73  1  1
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(7alpha)-7,25-Dihydroxycholest-4-en-3-one	ChEBI
7alpha,25-Dihydroxycholestenone	ChEBI
(7a)-7,25-Dihydroxycholest-4-en-3-one	Generator
(7Α)-7,25-dihydroxycholest-4-en-3-one	Generator
7a,25-Dihydroxycholestenone	Generator
7Α,25-dihydroxycholestenone	Generator
7a,25-Dihydroxy-4-cholesten-3-one	Generator
7Α,25-dihydroxy-4-cholesten-3-one	Generator
7,25-DiOH-4-cholesten-3-one	HMDB
7,25-Dihydroxy-4-cholesten-3-one	HMDB

Chemical Formula

C₂₇H₄₄O₃

Average Molecular Weight

416.6365

Monoisotopic Molecular Weight

416.329045274

IUPAC Name

(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

7α,25-dihydroxycholestenone

CAS Registry Number

Not Available

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,26+,27-/m1/s1

InChI Key

POUKDTOWHPHYQU-HENOKILYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
25-hydroxysteroid
3-oxo-delta-4-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
7-hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Cyclic ketone
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestanoid (CHEBI:81013 )
C27 bile acids, alcohols, and derivatives (LMST04030107 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060425)

Source

Exogenous

Exogenous (HMDB: HMDB0060425)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0032 g/L	ALOGPS
logP	4.47	ALOGPS
logP	4.9	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	17.14	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.99 m³·mol⁻¹	ChemAxon
Polarizability	51.43 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]+	200.308	31661259
DarkChem	[M-H]-	196.5	31661259
DeepCCS	[M-2H]-	231.45	30932474
DeepCCS	[M+Na]+	206.029	30932474
AllCCS	[M+H]+	207.2	32859911
AllCCS	[M+H-H2O]+	205.1	32859911
AllCCS	[M+NH4]+	209.0	32859911
AllCCS	[M+Na]+	209.5	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	208.3	32859911
AllCCS	[M+HCOO]-	210.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	8.5 minutes	32390414
Predicted by Siyang on May 30, 2022	19.8137 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3363.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	393.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	257.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	575.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	938.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	943.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1563.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	612.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1791.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	555.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	539.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	240.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	510.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7alpha,25-Dihydroxy-4-cholesten-3-one	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3387.8	Standard polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3439.3	Standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3627.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7alpha,25-Dihydroxy-4-cholesten-3-one,1TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	3654.8	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,1TMS,isomer #2	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C	3491.2	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,1TMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O	3456.5	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,2TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C	3612.4	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,2TMS,isomer #2	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O	3566.7	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,2TMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C	3312.8	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,3TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C	3454.7	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,3TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C	3545.9	Standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,3TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C	3562.7	Standard polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,1TBDMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	3857.1	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,1TBDMS,isomer #2	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3725.8	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,1TBDMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O	3688.7	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,2TBDMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	4050.9	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,2TBDMS,isomer #2	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O	4036.1	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,2TBDMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3743.4	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,3TBDMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	4114.9	Semi standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,3TBDMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	4136.3	Standard non polar	33892256
7alpha,25-Dihydroxy-4-cholesten-3-one,3TBDMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3746.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,25-Dihydroxy-4-cholesten-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbi-4369400000-ef895256e596ea44567a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,25-Dihydroxy-4-cholesten-3-one GC-MS (2 TMS) - 70eV, Positive	splash10-0002-3322190000-f77ea073cbfcde88f058	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,25-Dihydroxy-4-cholesten-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,25-Dihydroxy-4-cholesten-3-one 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 - 7alpha,25-Dihydroxy-4-cholesten-3-one 10V, Positive-QTOF	splash10-000t-0009100000-5f777b8c6b211da135f8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,25-Dihydroxy-4-cholesten-3-one 20V, Positive-QTOF	splash10-001j-0009000000-bf2cd38a3d77386fd05c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,25-Dihydroxy-4-cholesten-3-one 40V, Positive-QTOF	splash10-00ou-1129000000-48ded80fe0bc1cf19894	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,25-Dihydroxy-4-cholesten-3-one 10V, Negative-QTOF	splash10-014i-0004900000-bca64de32728ceb1b10d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,25-Dihydroxy-4-cholesten-3-one 20V, Negative-QTOF	splash10-014j-0009600000-3cc5155227f2fa103621	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,25-Dihydroxy-4-cholesten-3-one 40V, Negative-QTOF	splash10-000t-1009000000-2a1f854985bbb28a9cbb	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

4447355

KEGG Compound ID

C17332

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5284267

PDB ID

Not Available

ChEBI ID

81013

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
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 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Enzymes

Enzyme Details

1. 3 beta-hydroxysteroid dehydrogenase type 7

General function:: Involved in 3-beta-hydroxy-delta5-steroid dehydrogenase activity
Specific function:: The 3-beta-HSD enzymatic system plays a crucial role in the biosynthesis of all classes of hormonal steroids. HSD VII is active against four 7-alpha-hydroxylated sterols. Does not metabolize several different C(19/21) steroids as substrates. Involved in bile acid synthesis.
Gene Name:: HSD3B7
Uniprot ID:: Q9H2F3
Molecular weight:: 21322.265

Reactions

7-a,25-Dihydroxycholesterol + NAD → 7alpha,25-Dihydroxy-4-cholesten-3-one + NADH + Hydrogen Ion	details

Showing metabocard for 7alpha,25-Dihydroxy-4-cholesten-3-one (HMDB0060425)

MOL for HMDB0060425 (7alpha,25-Dihydroxy-4-cholesten-3-one)

3D MOL for HMDB0060425 (7alpha,25-Dihydroxy-4-cholesten-3-one)

3D SDF for HMDB0060425 (7alpha,25-Dihydroxy-4-cholesten-3-one)

3D-SDF for HMDB0060425 (7alpha,25-Dihydroxy-4-cholesten-3-one)

PDB for HMDB0060425 (7alpha,25-Dihydroxy-4-cholesten-3-one)

3D PDB for HMDB0060425 (7alpha,25-Dihydroxy-4-cholesten-3-one)

SMILES for HMDB0060425 (7alpha,25-Dihydroxy-4-cholesten-3-one)

INCHI for HMDB0060425 (7alpha,25-Dihydroxy-4-cholesten-3-one)

Structure for HMDB0060425 (7alpha,25-Dihydroxy-4-cholesten-3-one)

3D Structure for HMDB0060425 (7alpha,25-Dihydroxy-4-cholesten-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions