MiMeDB: Showing metabocard for 3-dehydro-4alpha-methylzymosterol (MMDBc0054220)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:59:44 UTC

Update Date

2022-09-01 02:27:53 UTC

Metabolite ID

MMDBc0054220

Metabolite Identification

Common Name

3-dehydro-4alpha-methylzymosterol

Description

4a-Methyl-5a-cholesta-8,24-dien-3-one, also known as 3-keto-4alpha-methyl-zymosterol, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 4a-methyl-5a-cholesta-8,24-dien-3-one is considered to be a sterol lipid molecule. 4a-Methyl-5a-cholesta-8,24-dien-3-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 02231218512D          

 32 35  0  0  1  0            999 V2000
    8.7678   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -9.5644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1967   -9.1519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1967   -8.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4822   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -7.9144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3401   -7.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6256   -6.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -8.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -6.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0533   -9.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264   -6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797   -6.0498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8277   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1867   -5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416   -5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2486   -4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264   -8.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8465   -6.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2164   -9.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822  -10.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3105   -3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514   -3.5244    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  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  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  1  0  0  0
 11 26  1  6  0  0  0
 17 27  1  6  0  0  0
  4 28  1  6  0  0  0
 29 24  2  0  0  0  0
  3 30  1  6  0  0  0
 31 29  1  0  0  0  0
 32 29  1  0  0  0  0
M  END

HMDB0000981
     RDKit          3D
4a-Methyl-5a-cholesta-8,24-dien-3-one
 73 76  0  0  0  0  0  0  0  0999 V2000
    6.9560    0.0199    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -1.1047    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676   -1.4367   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184   -1.7689    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -1.4181    1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -0.9816    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.2611    0.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9006    0.1129   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    0.9067    0.2595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7883    2.1939   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    2.3708   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    1.4263   -0.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7227    1.1155   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.1218   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -1.2457    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -0.7598    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    0.2152   -0.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5385   -0.2939   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -0.3574   -0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9065   -0.3989   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   -1.6280    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -1.8962   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341   -0.6219   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019   -0.6267   -0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904    0.6212    0.4496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2539    0.5079    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    0.8375    0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0173    2.0877   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    2.2106   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681    0.4359    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9308   -0.3045    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    0.8329    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -1.9160   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718   -2.0704   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087   -0.4901   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317   -2.5923   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -2.2537    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -0.5829    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -1.8499    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.8591    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.9861    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -0.9393   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.5971   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.6593   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    1.2706    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    2.2087   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    3.0670    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    2.1368   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    3.4387   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.8125    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -1.8246    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -1.8781   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -1.6807    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -0.2587    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.3519   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.4036   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.3037   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -0.0977   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -1.4590   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    0.2065   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -1.4986    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -2.4411    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -2.5365    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394   -2.4591   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3707    1.4779    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574    1.0315    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -0.5498    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919    0.8948    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    1.0118    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    2.9515    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    2.1030   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    3.1988   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    2.2089   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  1
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  6
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  1
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END


  Mrv0541 02231218512D          

 32 35  0  0  1  0            999 V2000
    8.7678   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -9.5644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1967   -9.1519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1967   -8.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4822   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -7.9144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3401   -7.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6256   -6.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -8.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -6.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0533   -9.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264   -6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797   -6.0498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8277   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1867   -5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416   -5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2486   -4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264   -8.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8465   -6.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2164   -9.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822  -10.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3105   -3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514   -3.5244    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  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  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  1  0  0  0
 11 26  1  6  0  0  0
 17 27  1  6  0  0  0
  4 28  1  6  0  0  0
 29 24  2  0  0  0  0
  3 30  1  6  0  0  0
 31 29  1  0  0  0  0
 32 29  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054220

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1

> <INCHI_KEY>
DBPZYKHQDWKORQ-SINUOACOSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.94387677450595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
7.414138804666666

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.826726067146463

> <JCHEM_PKA_STRONGEST_BASIC>
-7.412274411747466

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.74629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000981
     RDKit          3D
4a-Methyl-5a-cholesta-8,24-dien-3-one
 73 76  0  0  0  0  0  0  0  0999 V2000
    6.9560    0.0199    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -1.1047    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676   -1.4367   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184   -1.7689    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -1.4181    1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -0.9816    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.2611    0.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9006    0.1129   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    0.9067    0.2595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7883    2.1939   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    2.3708   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    1.4263   -0.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7227    1.1155   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.1218   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -1.2457    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -0.7598    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    0.2152   -0.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5385   -0.2939   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -0.3574   -0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9065   -0.3989   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   -1.6280    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -1.8962   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341   -0.6219   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019   -0.6267   -0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904    0.6212    0.4496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2539    0.5079    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    0.8375    0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0173    2.0877   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    2.2106   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681    0.4359    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9308   -0.3045    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    0.8329    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -1.9160   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718   -2.0704   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087   -0.4901   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317   -2.5923   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -2.2537    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -0.5829    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -1.8499    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.8591    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.9861    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -0.9393   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.5971   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.6593   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    1.2706    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    2.2087   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    3.0670    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    2.1368   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    3.4387   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.8125    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -1.8246    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -1.8781   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -1.6807    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -0.2587    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.3519   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.4036   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.3037   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -0.0977   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -1.4590   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    0.2065   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -1.4986    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -2.4411    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -2.5365    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394   -2.4591   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3707    1.4779    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574    1.0315    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -0.5498    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919    0.8948    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    1.0118    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    2.9515    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    2.1030   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    3.1988   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    2.2089   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  1
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  6
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  1
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      16.367 -15.544   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.367 -17.084   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.700 -17.854   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.034 -17.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.034 -15.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.700 -14.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.368 -17.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.701 -17.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.701 -15.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.368 -14.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.035 -14.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.035 -13.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.701 -12.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.368 -13.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.500 -15.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.405 -14.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.500 -12.758   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.033 -17.854   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      23.196 -11.702   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.975 -11.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.945 -10.149   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.482 -10.973   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.958  -9.508   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.464  -9.188   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.034 -14.004   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      23.196 -16.305   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      25.847 -12.474   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      19.071 -18.660   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      28.940  -7.723   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.700 -19.394   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.446  -7.403   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.909  -6.579   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5    7   28                                             
CONECT    5    4    6   10   25                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5   14                                                  
CONECT   11    9   12   15   26                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   20   27                                             
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   29                                                       
CONECT   25    5                                                            
CONECT   26   11                                                            
CONECT   27   17                                                            
CONECT   28    4                                                            
CONECT   29   24   31   32                                                  
CONECT   30    3                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0000981
HETATM    1  C1  UNL     1       6.956   0.020   1.298  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.655  -1.105   0.382  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.668  -1.437  -0.662  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.518  -1.769   0.514  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.558  -1.418   1.540  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.185  -0.982   1.081  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.167   0.261   0.235  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.901   0.113  -1.034  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.853   0.907   0.260  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.788   2.194  -0.560  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.337   2.371  -0.966  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.338   1.426  -0.041  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.723   1.116  -0.328  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.165  -0.122  -0.113  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.299  -1.246   0.263  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.031  -0.760   0.863  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.620   0.215  -0.118  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.539  -0.294  -1.520  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.624  -0.357  -0.270  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.907  -0.399  -1.758  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.077  -1.628   0.415  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.503  -1.896  -0.032  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.234  -0.622  -0.242  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.202  -0.627  -0.994  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.790   0.621   0.450  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.254   0.508   1.897  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.316   0.838   0.345  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.017   2.088  -0.439  1.00  0.00           C  
HETATM   29  C28 UNL     1      -2.587   2.211  -0.854  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.968   0.436   1.132  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.931  -0.305   2.373  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.192   0.833   1.233  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.185  -1.916  -1.540  1.00  0.00           H  
HETATM   34  H5  UNL     1       8.472  -2.070  -0.271  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.109  -0.490  -1.032  1.00  0.00           H  
HETATM   36  H7  UNL     1       5.332  -2.592  -0.159  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.369  -2.254   2.274  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.917  -0.583   2.214  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.800  -1.850   0.441  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.592  -0.859   2.007  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.827   0.986   0.859  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.150  -0.939  -1.304  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.364   0.597  -1.904  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.861   0.659  -0.997  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.694   1.271   1.330  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.459   2.209  -1.415  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.097   3.067   0.081  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.229   2.137  -2.040  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.062   3.439  -0.786  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.206   1.813   0.995  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.791  -1.825   1.086  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.111  -1.878  -0.622  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.613  -1.681   0.994  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.233  -0.259   1.805  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.938  -1.352  -1.544  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.511  -0.404  -1.894  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.044   0.304  -2.279  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.030  -0.098  -2.367  1.00  0.00           H  
HETATM   59  H30 UNL     1      -4.122  -1.459  -2.064  1.00  0.00           H  
HETATM   60  H31 UNL     1      -4.758   0.207  -2.064  1.00  0.00           H  
HETATM   61  H32 UNL     1      -4.008  -1.499   1.497  1.00  0.00           H  
HETATM   62  H33 UNL     1      -3.416  -2.441   0.022  1.00  0.00           H  
HETATM   63  H34 UNL     1      -6.043  -2.537   0.706  1.00  0.00           H  
HETATM   64  H35 UNL     1      -5.539  -2.459  -0.991  1.00  0.00           H  
HETATM   65  H36 UNL     1      -6.371   1.478   0.014  1.00  0.00           H  
HETATM   66  H37 UNL     1      -5.557   1.031   2.583  1.00  0.00           H  
HETATM   67  H38 UNL     1      -6.274  -0.550   2.221  1.00  0.00           H  
HETATM   68  H39 UNL     1      -7.292   0.895   2.017  1.00  0.00           H  
HETATM   69  H40 UNL     1      -3.932   1.012   1.380  1.00  0.00           H  
HETATM   70  H41 UNL     1      -4.336   2.952   0.197  1.00  0.00           H  
HETATM   71  H42 UNL     1      -4.695   2.103  -1.317  1.00  0.00           H  
HETATM   72  H43 UNL     1      -2.210   3.199  -0.517  1.00  0.00           H  
HETATM   73  H44 UNL     1      -2.510   2.209  -1.961  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    9   41
CONECT    8   42   43   44
CONECT    9   10   17   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   17   50
CONECT   13   14   14   29
CONECT   14   15   19
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18
CONECT   18   55   56   57
CONECT   19   20   21   27
CONECT   20   58   59   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   24   25
CONECT   25   26   27   65
CONECT   26   66   67   68
CONECT   27   28   69
CONECT   28   29   70   71
CONECT   29   72   73
END

HMDB0000981
     RDKit          3D
4a-Methyl-5a-cholesta-8,24-dien-3-one
 73 76  0  0  0  0  0  0  0  0999 V2000
    6.9560    0.0199    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -1.1047    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676   -1.4367   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184   -1.7689    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -1.4181    1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -0.9816    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.2611    0.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9006    0.1129   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    0.9067    0.2595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7883    2.1939   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    2.3708   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    1.4263   -0.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7227    1.1155   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.1218   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -1.2457    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -0.7598    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    0.2152   -0.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5385   -0.2939   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -0.3574   -0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9065   -0.3989   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   -1.6280    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -1.8962   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341   -0.6219   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019   -0.6267   -0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904    0.6212    0.4496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2539    0.5079    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    0.8375    0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0173    2.0877   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    2.2106   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681    0.4359    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9308   -0.3045    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    0.8329    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -1.9160   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718   -2.0704   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087   -0.4901   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317   -2.5923   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -2.2537    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -0.5829    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -1.8499    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.8591    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.9861    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -0.9393   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.5971   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.6593   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    1.2706    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    2.2087   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    3.0670    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    2.1368   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    3.4387   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.8125    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -1.8246    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -1.8781   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -1.6807    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -0.2587    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.3519   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.4036   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.3037   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -0.0977   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -1.4590   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    0.2065   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -1.4986    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -2.4411    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -2.5365    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394   -2.4591   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3707    1.4779    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574    1.0315    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -0.5498    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919    0.8948    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    1.0118    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    2.9515    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    2.1030   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    3.1988   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    2.2089   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  1
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  6
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  1
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END

Synonyms

Value	Source
(4alpha,5alpha)-4-Methylcholesta-8,24-dien-3-one	ChEBI
3-Keto-4alpha-methyl-zymosterol	ChEBI
3-Keto-4alpha-methylzymosterol	ChEBI
4alpha-Methyl-(5alpha)-cholesta-8,24-dien-3-one	ChEBI
(4a,5a)-4-Methylcholesta-8,24-dien-3-one	Generator
(4Α,5α)-4-methylcholesta-8,24-dien-3-one	Generator
3-Keto-4a-methyl-zymosterol	Generator
3-Keto-4α-methyl-zymosterol	Generator
3-Keto-4a-methylzymosterol	Generator
3-Keto-4α-methylzymosterol	Generator
4a-Methyl-(5a)-cholesta-8,24-dien-3-one	Generator
4Α-methyl-(5α)-cholesta-8,24-dien-3-one	Generator
4alpha-Methyl-5alpha-cholesta-8,24-dien-3-one	HMDB

Molecular Formula

C₂₈H₄₄O

Average Mass

396.6484

Monoisotopic Mass

396.33921603

IUPAC Name

(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

Traditional Name

(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C

InChI Identifier

InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1

InChI Key

DBPZYKHQDWKORQ-SINUOACOSA-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
3-oxo-5-alpha-steroid
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Cholesterol and derivatives (LMST01010237 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00056 g/L	ALOGPS
logP	7.22	ALOGPS
logP	7.41	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.83	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.75 m³·mol⁻¹	ChemAxon
Polarizability	50.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-02au-1019000000-74f38f1f24d48a20f4b0	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-1225e33fc8dbc85e29fd	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0174-2009000000-71b5c36c965fb209ee16	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap0-2119000000-e1899d14bd1d0142d0f1	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-133fa32ff7ba267c45fd	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-61f0749dd8a63d07401e	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02di-3009000000-3b2e5d918411006b6e76	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0009000000-dabf3142c40a4512bbdc	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05p9-5589000000-dc34720a786d693f5d5e	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8942000000-801d53df4f599d0ae81b	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0009000000-ec12d6f6902d6552044d	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192468	3-keto-steroid reductase	Unknown	P56937	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	4	Human feces; Human saliva; Human supragingival plaque

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0000981

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022350

KNApSAcK ID

Not Available

Chemspider ID

20059529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5918

PubChem Compound

22298939

PDB ID

Not Available

ChEBI ID

136486

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 3-dehydro-4alpha-methylzymosterol (MMDBc0054220)

MOL for #<Metabolite:0x00007fdb4cc033a0>

3D MOL for #<Metabolite:0x00007fdb4cc033a0>

3D SDF for #<Metabolite:0x00007fdb4cc033a0>

3D-SDF for #<Metabolite:0x00007fdb4cc033a0>

PDB for #<Metabolite:0x00007fdb4cc033a0>

3D PDB for #<Metabolite:0x00007fdb4cc033a0>

SMILES for #<Metabolite:0x00007fdb4cc033a0>

INCHI for #<Metabolite:0x00007fdb4cc033a0>

Structure for #<Metabolite:0x00007fdb4cc033a0>

3D Structure for #<Metabolite:0x00007fdb4cc033a0>