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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:36 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030078

Secondary Accession Numbers

HMDB30078

Metabolite Identification

Common Name

25-Methyl-24-methylenecholesterol

Description

25-Methyl-24-methylenecholesterol, also known as kuwanon g or moracenin b, belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review a significant number of articles have been published on 25-Methyl-24-methylenecholesterol.

Structure

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

  Mrv0541 05061305002D          

 30 33  0  0  0  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 20  2  2  0  0  0  0
 20  9  1  0  0  0  0
 21 10  2  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 25 23  1  0  0  0  0
 26 15  1  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 28 26  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
M  END

HMDB0030078
     RDKit          3D
25-Methyl-24-methylenecholesterol
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.3009    1.6724   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    0.5807   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301    0.8390    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    0.8187    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -0.3279    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -1.4574    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.0191   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    1.0040   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    0.8058   -2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    0.8318   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.1138   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    0.3737   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    0.3122   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017    0.3019   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779    0.2399   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -1.0033    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4845   -2.0328   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857   -1.5223    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -0.3446    1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    0.3502    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    1.7869    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -0.3707    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.1126    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.5891    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    0.4789    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    1.7721    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515   -0.7086   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4537   -0.4854   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -1.5289   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5779   -1.5968    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1107    1.6592   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339    2.6328   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    1.8638    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    0.1933    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    1.1664    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    1.7580   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -0.7083   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -2.3624    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.1875    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -1.7824    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -0.9174   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    0.7147   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    2.0525   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    1.6823   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -0.1541   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    1.8380   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -1.0823   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    1.4270   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.1886   -2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    0.2727   -2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    0.2470   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.1271    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839   -0.7964    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -1.8907   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532   -2.1545    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   -2.1017    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    0.3913    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.7141    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    2.2152    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    2.4316    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    1.8926    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.4747    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -0.7030    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722    0.9293    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507   -1.5055    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -0.8723    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    2.3855    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    2.4446    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    1.5306    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2113    0.0263   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8471   -1.4901   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1644    0.0715   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -2.2527   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -0.9670   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082   -2.2157   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792   -1.2770    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6855   -2.6228    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928   -1.5255    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

  Mrv0541 05061305002D          

 30 33  0  0  0  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 20  2  2  0  0  0  0
 20  9  1  0  0  0  0
 21 10  2  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 25 23  1  0  0  0  0
 26 15  1  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 28 26  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030078

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=C)C(C)(C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h10,19,22-26,30H,2,8-9,11-18H2,1,3-7H3

> <INCHI_KEY>
QXDHYSHOINNEAZ-UHFFFAOYSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.84325876397095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(6,6-dimethyl-5-methylideneheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
7.352309435999999

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.41769999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(6,6-dimethyl-5-methylideneheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030078
     RDKit          3D
25-Methyl-24-methylenecholesterol
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.3009    1.6724   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    0.5807   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301    0.8390    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    0.8187    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -0.3279    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -1.4574    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.0191   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    1.0040   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    0.8058   -2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    0.8318   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.1138   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    0.3737   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    0.3122   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017    0.3019   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779    0.2399   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -1.0033    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4845   -2.0328   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857   -1.5223    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -0.3446    1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    0.3502    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    1.7869    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -0.3707    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.1126    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.5891    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    0.4789    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    1.7721    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515   -0.7086   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4537   -0.4854   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -1.5289   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5779   -1.5968    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1107    1.6592   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339    2.6328   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    1.8638    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    0.1933    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    1.1664    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    1.7580   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -0.7083   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -2.3624    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.1875    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -1.7824    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -0.9174   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    0.7147   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    2.0525   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    1.6823   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -0.1541   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    1.8380   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -1.0823   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    1.4270   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.1886   -2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    0.2727   -2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    0.2470   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.1271    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839   -0.7964    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -1.8907   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532   -2.1545    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   -2.1017    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    0.3913    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.7141    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    2.2152    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    2.4316    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    1.8926    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.4747    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -0.7030    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722    0.9293    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507   -1.5055    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -0.8723    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    2.3855    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    2.4446    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    1.5306    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2113    0.0263   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8471   -1.4901   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1644    0.0715   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -2.2527   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -0.9670   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082   -2.2157   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792   -1.2770    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6855   -2.6228    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928   -1.5255    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.599   2.388   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.909   6.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.179   4.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.748   5.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.964   5.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   19                                                       
CONECT    9    8   20                                                       
CONECT   10   11   21                                                       
CONECT   11   10   23                                                       
CONECT   12   13   24                                                       
CONECT   13   12   25                                                       
CONECT   14   16   22                                                       
CONECT   15   17   26                                                       
CONECT   16   14   28                                                       
CONECT   17   15   29                                                       
CONECT   18   21   22                                                       
CONECT   19    1    8   24                                                  
CONECT   20    2    9   27                                                  
CONECT   21   10   18   28                                                  
CONECT   22   14   18   30                                                  
CONECT   23   11   25   26                                                  
CONECT   24   12   19   29                                                  
CONECT   25   13   23   29                                                  
CONECT   26   15   23   28                                                  
CONECT   27    3    4    5   20                                             
CONECT   28    6   16   21   26                                             
CONECT   29    7   17   24   25                                             
CONECT   30   22                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0030078
HETATM    1  C1  UNL     1      -6.301   1.672  -0.460  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.623   0.581  -0.010  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.530   0.839   0.929  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.131   0.819   0.607  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.347  -0.328   0.106  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.410  -1.457   1.091  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.999   0.019  -0.397  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.969   1.004  -1.547  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.460   0.806  -2.006  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.174   0.832  -0.675  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.328  -0.114  -0.762  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.190   0.374  -1.901  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.623   0.312  -1.716  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.202   0.302  -0.543  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.678   0.240  -0.346  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.065  -1.003   0.414  1.00  0.00           C  
HETATM   17  O1  UNL     1       7.485  -2.033  -0.425  1.00  0.00           O  
HETATM   18  C17 UNL     1       5.886  -1.522   1.207  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.149  -0.345   1.772  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.345   0.350   0.668  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.229   1.787   1.096  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.070  -0.371   0.498  1.00  0.00           C  
HETATM   23  C22 UNL     1       2.167  -0.113   1.676  1.00  0.00           C  
HETATM   24  C23 UNL     1       0.793  -0.589   1.239  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.131   0.479   0.405  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.022   1.772   1.165  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.152  -0.709  -0.476  1.00  0.00           C  
HETATM   28  C27 UNL     1      -7.454  -0.485  -1.280  1.00  0.00           C  
HETATM   29  C28 UNL     1      -5.315  -1.529  -1.386  1.00  0.00           C  
HETATM   30  C29 UNL     1      -6.578  -1.597   0.689  1.00  0.00           C  
HETATM   31  H1  UNL     1      -7.111   1.659  -1.138  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.934   2.633  -0.053  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.737   1.864   1.437  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.818   0.193   1.832  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.564   1.166   1.557  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.933   1.758  -0.036  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.873  -0.708  -0.795  1.00  0.00           H  
HETATM   38  H8  UNL     1      -1.887  -2.362   0.803  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.101  -1.188   2.114  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.472  -1.782   1.181  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.566  -0.917  -0.924  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.614   0.715  -2.384  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.042   2.053  -1.242  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.703   1.682  -2.642  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.597  -0.154  -2.540  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.582   1.838  -0.575  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.893  -1.082  -1.140  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.931   1.427  -2.172  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.951  -0.189  -2.860  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.263   0.273  -2.618  1.00  0.00           H  
HETATM   51  H21 UNL     1       7.210   0.247  -1.322  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.969   1.127   0.273  1.00  0.00           H  
HETATM   53  H23 UNL     1       7.884  -0.796   1.153  1.00  0.00           H  
HETATM   54  H24 UNL     1       7.070  -1.891  -1.302  1.00  0.00           H  
HETATM   55  H25 UNL     1       6.253  -2.155   2.048  1.00  0.00           H  
HETATM   56  H26 UNL     1       5.208  -2.102   0.575  1.00  0.00           H  
HETATM   57  H27 UNL     1       5.830   0.391   2.260  1.00  0.00           H  
HETATM   58  H28 UNL     1       4.480  -0.714   2.565  1.00  0.00           H  
HETATM   59  H29 UNL     1       5.274   2.215   1.134  1.00  0.00           H  
HETATM   60  H30 UNL     1       3.673   2.432   0.424  1.00  0.00           H  
HETATM   61  H31 UNL     1       3.856   1.893   2.134  1.00  0.00           H  
HETATM   62  H32 UNL     1       3.290  -1.475   0.547  1.00  0.00           H  
HETATM   63  H33 UNL     1       2.458  -0.703   2.565  1.00  0.00           H  
HETATM   64  H34 UNL     1       2.072   0.929   1.968  1.00  0.00           H  
HETATM   65  H35 UNL     1       0.851  -1.506   0.604  1.00  0.00           H  
HETATM   66  H36 UNL     1       0.267  -0.872   2.139  1.00  0.00           H  
HETATM   67  H37 UNL     1       0.910   2.385   1.146  1.00  0.00           H  
HETATM   68  H38 UNL     1      -0.785   2.445   0.733  1.00  0.00           H  
HETATM   69  H39 UNL     1      -0.340   1.531   2.190  1.00  0.00           H  
HETATM   70  H40 UNL     1      -7.211   0.026  -2.223  1.00  0.00           H  
HETATM   71  H41 UNL     1      -7.847  -1.490  -1.580  1.00  0.00           H  
HETATM   72  H42 UNL     1      -8.164   0.071  -0.677  1.00  0.00           H  
HETATM   73  H43 UNL     1      -4.662  -2.253  -0.837  1.00  0.00           H  
HETATM   74  H44 UNL     1      -4.791  -0.967  -2.178  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.008  -2.216  -1.963  1.00  0.00           H  
HETATM   76  H46 UNL     1      -7.579  -1.277   1.027  1.00  0.00           H  
HETATM   77  H47 UNL     1      -6.686  -2.623   0.283  1.00  0.00           H  
HETATM   78  H48 UNL     1      -5.893  -1.525   1.537  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   27
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    7   37
CONECT    6   38   39   40
CONECT    7    8   25   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   25   46
CONECT   11   12   22   47
CONECT   12   13   48   49
CONECT   13   14   14   50
CONECT   14   15   20
CONECT   15   16   51   52
CONECT   16   17   18   53
CONECT   17   54
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21   22
CONECT   21   59   60   61
CONECT   22   23   62
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   26
CONECT   26   67   68   69
CONECT   27   28   29   30
CONECT   28   70   71   72
CONECT   29   73   74   75
CONECT   30   76   77   78
END

HMDB0030078
     RDKit          3D
25-Methyl-24-methylenecholesterol
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.3009    1.6724   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    0.5807   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301    0.8390    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    0.8187    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -0.3279    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -1.4574    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.0191   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    1.0040   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    0.8058   -2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    0.8318   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.1138   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    0.3737   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    0.3122   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017    0.3019   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779    0.2399   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -1.0033    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4845   -2.0328   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857   -1.5223    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -0.3446    1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    0.3502    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    1.7869    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -0.3707    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.1126    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.5891    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    0.4789    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    1.7721    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515   -0.7086   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4537   -0.4854   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -1.5289   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5779   -1.5968    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1107    1.6592   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339    2.6328   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    1.8638    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    0.1933    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    1.1664    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    1.7580   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -0.7083   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -2.3624    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.1875    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -1.7824    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -0.9174   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    0.7147   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    2.0525   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    1.6823   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -0.1541   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    1.8380   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -1.0823   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    1.4270   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.1886   -2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    0.2727   -2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    0.2470   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.1271    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839   -0.7964    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -1.8907   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532   -2.1545    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   -2.1017    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    0.3913    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.7141    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    2.2152    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    2.4316    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    1.8926    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.4747    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -0.7030    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722    0.9293    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507   -1.5055    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -0.8723    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    2.3855    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    2.4446    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    1.5306    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2113    0.0263   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8471   -1.4901   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1644    0.0715   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -2.2527   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -0.9670   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082   -2.2157   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792   -1.2770    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6855   -2.6228    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928   -1.5255    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kuwanon g	HMDB
Kuwanone g	HMDB
Moracenin b	HMDB

Chemical Formula

C₂₉H₄₈O

Average Molecular Weight

412.6908

Monoisotopic Molecular Weight

412.370516158

IUPAC Name

14-(6,6-dimethyl-5-methylideneheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

Traditional Name

14-(6,6-dimethyl-5-methylideneheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

CAS Registry Number

89702-24-9

SMILES

CC(CCC(=C)C(C)(C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h10,19,22-26,30H,2,8-9,11-18H2,1,3-7H3

InChI Key

QXDHYSHOINNEAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030078)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0030078)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030078)

Source

Endogenous

Endogenous (HMDB: HMDB0030078)

Plant

Plant (HMDB: HMDB0030078)
Fabaceae (HMDB: HMDB0030078)

Animal

Animal (HMDB: HMDB0030078)

Exogenous

Food

Food (HMDB: HMDB0030078)

Pulse

Bean

Yellow wax bean (FooDB: FOOD00882)
Green bean (FooDB: FOOD00883)

Pulses (FooDB: FOOD00867)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Exogenous (HMDB: HMDB0030078)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030078)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030078)

Lipid metabolism pathway (HMDB: HMDB0030078)

Cellular process

Cell signaling (HMDB: HMDB0030078)

Biochemical process

Lipid transport (HMDB: HMDB0030078)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030078)

Molecular messenger

Signaling molecule (HMDB: HMDB0030078)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030078)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	158.5 - 160 °C	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	0.00013 g/L	ALOGPS
logP	6.99	ALOGPS
logP	7.35	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.42 m³·mol⁻¹	ChemAxon
Polarizability	52.84 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.573	31661259
DarkChem	[M-H]-	193.706	31661259
DeepCCS	[M-2H]-	236.788	30932474
DeepCCS	[M+Na]+	212.015	30932474
AllCCS	[M+H]+	210.0	32859911
AllCCS	[M+H-H2O]+	208.0	32859911
AllCCS	[M+NH4]+	211.8	32859911
AllCCS	[M+Na]+	212.3	32859911
AllCCS	[M-H]-	209.9	32859911
AllCCS	[M+Na-2H]-	211.9	32859911
AllCCS	[M+HCOO]-	214.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
25-Methyl-24-methylenecholesterol	CC(CCC(=C)C(C)(C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	2524.5	Standard polar	33892256
25-Methyl-24-methylenecholesterol	CC(CCC(=C)C(C)(C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	3191.6	Standard non polar	33892256
25-Methyl-24-methylenecholesterol	CC(CCC(=C)C(C)(C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	3230.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
25-Methyl-24-methylenecholesterol,1TMS,isomer #1	C=C(CCC(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)(C)C	3317.5	Semi standard non polar	33892256
25-Methyl-24-methylenecholesterol,1TBDMS,isomer #1	C=C(CCC(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)(C)C	3545.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Methyl-24-methylenecholesterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-1009000000-6164ccb522f30da832c1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Methyl-24-methylenecholesterol GC-MS (1 TMS) - 70eV, Positive	splash10-06di-3004900000-cd2dbfc3790c9c84db54	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Methyl-24-methylenecholesterol 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 - 25-Methyl-24-methylenecholesterol 10V, Positive-QTOF	splash10-03dj-0019500000-5ef0ac73a22cf1b68e9a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 20V, Positive-QTOF	splash10-01ot-0269100000-2a8763aae2ecad7015dc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 40V, Positive-QTOF	splash10-000b-4095000000-907d2d025e1d48dd5c43	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 10V, Negative-QTOF	splash10-03di-0002900000-bf3f6a3f5fe0789c91c9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 20V, Negative-QTOF	splash10-03di-0004900000-9c01aeecb2a79a666c7e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 40V, Negative-QTOF	splash10-0002-1019000000-9244137367b820873e28	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 10V, Positive-QTOF	splash10-08mi-5097600000-488c5169db24a0c16899	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 20V, Positive-QTOF	splash10-0a4i-9065000000-6a21df6d093fe2b50ac9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 40V, Positive-QTOF	splash10-0a4i-9621000000-a0075ac80a2315fe7884	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 10V, Negative-QTOF	splash10-03di-0000900000-363450e12a0ea926276e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 20V, Negative-QTOF	splash10-03di-0000900000-363450e12a0ea926276e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 40V, Negative-QTOF	splash10-0bt9-0004900000-4f19b10f086e6c7e09bc	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB001388

KNApSAcK ID

C00001063

Chemspider ID

21236691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13889669

PDB ID

Not Available

ChEBI ID

192020

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 25-Methyl-24-methylenecholesterol (HMDB0030078)

MOL for HMDB0030078 (25-Methyl-24-methylenecholesterol)

3D MOL for HMDB0030078 (25-Methyl-24-methylenecholesterol)

3D SDF for HMDB0030078 (25-Methyl-24-methylenecholesterol)

3D-SDF for HMDB0030078 (25-Methyl-24-methylenecholesterol)

PDB for HMDB0030078 (25-Methyl-24-methylenecholesterol)

3D PDB for HMDB0030078 (25-Methyl-24-methylenecholesterol)

SMILES for HMDB0030078 (25-Methyl-24-methylenecholesterol)

INCHI for HMDB0030078 (25-Methyl-24-methylenecholesterol)

Structure for HMDB0030078 (25-Methyl-24-methylenecholesterol)

3D Structure for HMDB0030078 (25-Methyl-24-methylenecholesterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra