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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:13:02 UTC

Update Date

2021-09-23 17:13:02 UTC

HMDB ID

HMDB0302363

Secondary Accession Numbers

None

Metabolite Identification

Common Name

24-Methylene-25-methylcholesterol

Description

24-Methylene-25-methylcholesterol 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 very few articles have been published on 24-Methylene-25-methylcholesterol.

Structure

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


  Mrv0541 02241212332D          

 30 33  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4296    2.4346    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
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 29  1  1  0  0  0
  6 18  1  1  0  0  0
 17 19  1  1  0  0  0
 13 20  1  1  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
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  1  0  0  0  0
M  END

HMDB0302363
     RDKit          3D
24-Methylene-25-methylcholesterol
 78 81  0  0  0  0  0  0  0  0999 V2000
   -4.0372    1.8620    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    0.9348   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.2744   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -0.5849   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -0.8739    0.8092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3182   -2.1018    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -1.2453    1.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6221   -2.4997    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -2.0429   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.6280   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -0.3274   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.1587   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -0.6183   -1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    0.0162   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659    0.5140   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650    0.3315   -0.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2558    1.1791   -0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.4279    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -0.2568    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.2373    0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1245    1.7323    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.4908    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408    0.0680    1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -0.5821    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -0.3027    0.9082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3139    1.1606    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805    1.1289   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754    2.4298    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8744    0.0108    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002    1.1252   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.8299    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    2.7548    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066   -1.1681   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -0.0990   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.3353   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -1.3716   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -0.0882    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289   -1.7742    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -2.5282    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -2.8704    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -1.5795    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -3.1055    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -3.1607    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -2.1293   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -2.7619   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    0.0233   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.7398   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -2.2147   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.1255   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.7716   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    1.6043   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.0438   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857   -0.7129   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393    1.3620   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    1.5264    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556    0.0306    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -1.3505    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.1020    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    2.2753   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    2.0603    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    2.1288    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -1.5556    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    1.1578    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.2413    2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.6778    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -0.3013    2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    1.7593    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    1.2982    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.6498    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7972    2.5161    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    3.3137   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672    2.4635    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8708    0.3146    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559   -0.2241    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9753   -0.8609   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0540    1.5798   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9924    0.0832   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7314    1.7535   -1.7689 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  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
  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  1
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  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  6
 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 02241212332D          

 30 33  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4296    2.4346    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
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 29  1  1  0  0  0
  6 18  1  1  0  0  0
 17 19  1  1  0  0  0
 13 20  1  1  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
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302363

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCC(=C)C(C)(C)C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <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/t19-,22+,23?,24-,25?,26?,28+,29-/m1/s1

> <INCHI_KEY>
QXDHYSHOINNEAZ-KYFITKGOSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.384996161210736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,14R,15R)-14-[(2R)-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>
129.41769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,14R,15R)-14-[(2R)-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

$$$$

HMDB0302363
     RDKit          3D
24-Methylene-25-methylcholesterol
 78 81  0  0  0  0  0  0  0  0999 V2000
   -4.0372    1.8620    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    0.9348   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.2744   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -0.5849   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -0.8739    0.8092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3182   -2.1018    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -1.2453    1.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6221   -2.4997    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -2.0429   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.6280   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -0.3274   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.1587   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -0.6183   -1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    0.0162   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659    0.5140   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650    0.3315   -0.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2558    1.1791   -0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.4279    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -0.2568    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.2373    0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1245    1.7323    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.4908    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408    0.0680    1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -0.5821    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -0.3027    0.9082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3139    1.1606    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805    1.1289   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754    2.4298    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8744    0.0108    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002    1.1252   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.8299    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    2.7548    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066   -1.1681   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -0.0990   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.3353   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -1.3716   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -0.0882    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289   -1.7742    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -2.5282    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -2.8704    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -1.5795    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -3.1055    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -3.1607    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -2.1293   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -2.7619   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    0.0233   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.7398   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -2.2147   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.1255   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.7716   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    1.6043   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.0438   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857   -0.7129   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393    1.3620   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    1.5264    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556    0.0306    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -1.3505    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.1020    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    2.2753   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    2.0603    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    2.1288    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -1.5556    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    1.1578    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.2413    2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.6778    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -0.3013    2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    1.7593    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    1.2982    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.6498    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7972    2.5161    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    3.3137   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672    2.4635    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8708    0.3146    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559   -0.2241    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9753   -0.8609   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0540    1.5798   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9924    0.0832   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7314    1.7535   -1.7689 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  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
  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  1
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  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  6
 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.265   1.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.931   0.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.931  -0.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.265  -1.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.599  -0.845   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.599   0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.932   1.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.932  -1.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.266  -0.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.266   0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.266   3.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.932   3.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.933   3.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.267   3.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.267   1.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.600   1.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.600   3.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.586   2.416   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.474   4.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.933   5.315   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.600   6.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.267   6.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.601   5.315   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.934   6.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.268   5.315   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.934   7.625   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.602   6.084   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.268   3.775   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.598  -1.615   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.602   4.545   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   18                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   16    7                                                  
CONECT   11   12   17                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   11   13   16   19                                             
CONECT   18    6                                                            
CONECT   19   17                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27   28   30                                             
CONECT   26   24                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    3                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0302363
HETATM    1  C1  UNL     1      -4.037   1.862   0.213  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.801   0.935  -0.328  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.243  -0.274  -0.914  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.813  -0.585  -0.605  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.484  -0.874   0.809  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.318  -2.102   1.290  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.097  -1.245   1.128  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.622  -2.500   0.406  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.243  -2.043  -0.736  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.640  -0.628  -0.430  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.089  -0.327  -0.565  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.729  -1.159  -1.676  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.099  -0.618  -1.934  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.797   0.016  -1.000  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.166   0.514  -1.381  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.165   0.331  -0.305  1.00  0.00           C  
HETATM   17  O1  UNL     1       8.256   1.179  -0.498  1.00  0.00           O  
HETATM   18  C17 UNL     1       6.635   0.428   1.095  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.333  -0.257   1.314  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.264   0.237   0.375  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.125   1.732   0.548  1.00  0.00           C  
HETATM   22  C21 UNL     1       2.956  -0.491   0.619  1.00  0.00           C  
HETATM   23  C22 UNL     1       2.341   0.068   1.866  1.00  0.00           C  
HETATM   24  C23 UNL     1       1.023  -0.582   2.046  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.025  -0.303   0.908  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.314   1.161   1.062  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.280   1.129  -0.340  1.00  0.00           C  
HETATM   28  C27 UNL     1      -6.675   2.430   0.313  1.00  0.00           C  
HETATM   29  C28 UNL     1      -6.874   0.011   0.488  1.00  0.00           C  
HETATM   30  C29 UNL     1      -6.800   1.125  -1.757  1.00  0.00           C  
HETATM   31  H1  UNL     1      -2.956   1.830   0.276  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.523   2.755   0.643  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.907  -1.168  -0.814  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.253  -0.099  -2.041  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.247   0.335  -0.939  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.509  -1.372  -1.321  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.839  -0.088   1.479  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.329  -1.774   1.591  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.832  -2.528   2.189  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.385  -2.870   0.530  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.150  -1.579   2.217  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.439  -3.105   0.003  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.041  -3.161   1.083  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.284  -2.129  -1.733  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.069  -2.762  -0.817  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.109   0.023  -1.159  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.233   0.740  -0.919  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.928  -2.215  -1.328  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.157  -1.126  -2.599  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.497  -0.772  -2.929  1.00  0.00           H  
HETATM   51  H21 UNL     1       6.048   1.604  -1.624  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.498   0.044  -2.329  1.00  0.00           H  
HETATM   53  H23 UNL     1       7.586  -0.713  -0.409  1.00  0.00           H  
HETATM   54  H24 UNL     1       8.439   1.362  -1.438  1.00  0.00           H  
HETATM   55  H25 UNL     1       6.552   1.526   1.328  1.00  0.00           H  
HETATM   56  H26 UNL     1       7.356   0.031   1.840  1.00  0.00           H  
HETATM   57  H27 UNL     1       5.465  -1.351   1.194  1.00  0.00           H  
HETATM   58  H28 UNL     1       5.054  -0.102   2.384  1.00  0.00           H  
HETATM   59  H29 UNL     1       4.877   2.275  -0.097  1.00  0.00           H  
HETATM   60  H30 UNL     1       4.350   2.060   1.581  1.00  0.00           H  
HETATM   61  H31 UNL     1       3.151   2.129   0.263  1.00  0.00           H  
HETATM   62  H32 UNL     1       3.220  -1.556   0.799  1.00  0.00           H  
HETATM   63  H33 UNL     1       2.372   1.158   1.876  1.00  0.00           H  
HETATM   64  H34 UNL     1       2.952  -0.241   2.764  1.00  0.00           H  
HETATM   65  H35 UNL     1       1.172  -1.678   2.048  1.00  0.00           H  
HETATM   66  H36 UNL     1       0.496  -0.301   2.981  1.00  0.00           H  
HETATM   67  H37 UNL     1       0.496   1.759   1.523  1.00  0.00           H  
HETATM   68  H38 UNL     1      -1.177   1.298   1.780  1.00  0.00           H  
HETATM   69  H39 UNL     1      -0.527   1.650   0.090  1.00  0.00           H  
HETATM   70  H40 UNL     1      -7.797   2.516   0.272  1.00  0.00           H  
HETATM   71  H41 UNL     1      -6.261   3.314  -0.198  1.00  0.00           H  
HETATM   72  H42 UNL     1      -6.367   2.464   1.387  1.00  0.00           H  
HETATM   73  H43 UNL     1      -7.871   0.315   0.898  1.00  0.00           H  
HETATM   74  H44 UNL     1      -6.156  -0.224   1.292  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.975  -0.861  -0.195  1.00  0.00           H  
HETATM   76  H46 UNL     1      -6.054   1.580  -2.443  1.00  0.00           H  
HETATM   77  H47 UNL     1      -6.992   0.083  -2.045  1.00  0.00           H  
HETATM   78  H48 UNL     1      -7.731   1.754  -1.769  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

HMDB0302363
     RDKit          3D
24-Methylene-25-methylcholesterol
 78 81  0  0  0  0  0  0  0  0999 V2000
   -4.0372    1.8620    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    0.9348   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.2744   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -0.5849   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -0.8739    0.8092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3182   -2.1018    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -1.2453    1.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6221   -2.4997    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -2.0429   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.6280   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -0.3274   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.1587   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -0.6183   -1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    0.0162   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659    0.5140   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650    0.3315   -0.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2558    1.1791   -0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.4279    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -0.2568    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.2373    0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1245    1.7323    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.4908    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408    0.0680    1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -0.5821    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -0.3027    0.9082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3139    1.1606    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805    1.1289   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754    2.4298    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8744    0.0108    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002    1.1252   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.8299    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    2.7548    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066   -1.1681   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -0.0990   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.3353   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -1.3716   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -0.0882    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289   -1.7742    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -2.5282    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -2.8704    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -1.5795    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -3.1055    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -3.1607    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -2.1293   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -2.7619   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    0.0233   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.7398   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -2.2147   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.1255   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.7716   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    1.6043   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.0438   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857   -0.7129   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393    1.3620   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    1.5264    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556    0.0306    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -1.3505    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.1020    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    2.2753   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    2.0603    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    2.1288    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -1.5556    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    1.1578    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.2413    2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.6778    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -0.3013    2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    1.7593    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    1.2982    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.6498    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7972    2.5161    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    3.3137   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672    2.4635    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8708    0.3146    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559   -0.2241    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9753   -0.8609   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0540    1.5798   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9924    0.0832   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7314    1.7535   -1.7689 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  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
  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  1
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  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  6
 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

Not Available

Chemical Formula

C₂₉H₄₈O

Average Molecular Weight

412.6908

Monoisotopic Molecular Weight

412.370516158

IUPAC Name

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

Traditional Name

(2R,5S,14R,15R)-14-[(2R)-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

Not Available

SMILES

C[C@H](CCC(=C)C(C)(C)C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

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/t19-,22+,23?,24-,25?,26?,28+,29-/m1/s1

InChI Key

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302363)

Food

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Vegetable

Cabbage

Chinese mustard (FooDB: FOOD00027)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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	53.38 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
AllCCS	[M+H]+	209.969	32859911
AllCCS	[M+H-H2O]+	208.003	32859911
AllCCS	[M+Na]+	212.293	32859911
AllCCS	[M+NH4]+	211.776	32859911
AllCCS	[M-H]-	209.899	32859911
AllCCS	[M+Na-2H]-	211.863	32859911
AllCCS	[M+HCOO]-	214.181	32859911
DeepCCS	[M-2H]-	239.885	30932474
DeepCCS	[M+Na]+	215.403	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	28.4279 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3718.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	745.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	325.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	299.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	669.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1246.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1193.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2186.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	795.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2365.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	810.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	591.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	372.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	690.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 10V, Positive-QTOF	splash10-03dj-0019500000-ccf7fd75d7ece77a0bcd	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 20V, Positive-QTOF	splash10-01ot-0259100000-ce8acc74bea0e0cce597	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 40V, Positive-QTOF	splash10-00lb-4095000000-4bd85433740036840c6d	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 10V, Negative-QTOF	splash10-03di-0002900000-6d782398cb9b98d9205b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 20V, Negative-QTOF	splash10-03di-0004900000-57cd4af714a3bdfd30e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 40V, Negative-QTOF	splash10-0002-1019000000-37fd48cfa5e3d54a1972	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 10V, Positive-QTOF	splash10-08mi-5097600000-488c5169db24a0c16899	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 20V, Positive-QTOF	splash10-0a4i-9065000000-6a21df6d093fe2b50ac9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 40V, Positive-QTOF	splash10-0a4i-9621000000-a0075ac80a2315fe7884	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 10V, Negative-QTOF	splash10-03di-0000900000-363450e12a0ea926276e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 20V, Negative-QTOF	splash10-03di-0000900000-363450e12a0ea926276e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 40V, Negative-QTOF	splash10-0bt9-0004900000-4f19b10f086e6c7e09bc	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004297

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009873

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for 24-Methylene-25-methylcholesterol (HMDB0302363)

MOL for HMDB0302363 (24-Methylene-25-methylcholesterol)

3D MOL for HMDB0302363 (24-Methylene-25-methylcholesterol)

3D SDF for HMDB0302363 (24-Methylene-25-methylcholesterol)

3D-SDF for HMDB0302363 (24-Methylene-25-methylcholesterol)

PDB for HMDB0302363 (24-Methylene-25-methylcholesterol)

3D PDB for HMDB0302363 (24-Methylene-25-methylcholesterol)

SMILES for HMDB0302363 (24-Methylene-25-methylcholesterol)

INCHI for HMDB0302363 (24-Methylene-25-methylcholesterol)

Structure for HMDB0302363 (24-Methylene-25-methylcholesterol)

3D Structure for HMDB0302363 (24-Methylene-25-methylcholesterol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra