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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:33:01 UTC

Update Date

2021-09-23 16:33:01 UTC

HMDB ID

HMDB0302280

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4-Methylene cholesterol

Description

2,4-methylene cholesterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 2,4-methylene cholesterol can be found in a number of food items such as cucumber, french plantain, muskmelon, and corn, which makes 2,4-methylene cholesterol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212322D          

 30 33  0  0  0  0            999 V2000
   -2.8691   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -1.9525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8691   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -1.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4402   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0113   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   -2.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    1.3475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1321    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  2 29  2  0  0  0  0
  4 30  2  0  0  0  0
M  END

HMDB0302280
     RDKit          3D
2,4-Methylene cholesterol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -5.5828    2.1992    2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521    1.8296    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    1.6522    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    0.2950   -0.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4195   -0.6701    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    0.3791   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.2317   -2.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.0403   -2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -1.3369   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.2491   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    0.7746   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    0.2426    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -1.2230    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1518   -1.8623    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -1.8572   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -1.7067   -2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -2.2673   -1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -1.7404   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -0.7755   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0617   -1.5879   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -0.5523    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217    0.4142    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    0.1999    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.3016    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    2.6519    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268    1.2127    2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050    1.1791   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806    1.5549   -2.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    1.5935   -0.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1370    0.7014    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6313    2.3248    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    2.3756    2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    2.4239   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.6502    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -1.1946    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -0.1276    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -1.3921    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -0.1409   -3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -2.0176   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -0.5042   -3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -2.1676   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -0.7032    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    0.9548   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    1.7129    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    0.8688   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    0.5202    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -2.4925    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.1561    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -2.5931    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -2.9587   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -0.6399   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -2.3714   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -2.0417   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -3.3728   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -2.6305    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    0.0929   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -1.0468   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -2.5193   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -1.8766   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -0.4669    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -1.5865    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    0.3560    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    1.4823    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    0.1760   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193   -0.7240    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    1.0674    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318    3.2203    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    2.6298    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    3.2574    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092    1.7096    3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    1.6795    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    0.1447    3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    1.3353   -3.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079    2.1549   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    2.5563   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0014    0.9506   -0.2695 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  1
  4  6  1  0
  6  7  2  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  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  6 27  1  0
 27 28  2  3
 27 29  1  0
 29 30  1  0
 29  2  1  0
 10  4  1  0
 18 13  1  0
 15  9  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  6
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  6
 30 76  1  0
M  END


  Mrv0541 02241212322D          

 30 33  0  0  0  0            999 V2000
   -2.8691   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -1.9525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8691   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -1.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4402   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0113   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   -2.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    1.3475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1321    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  2 29  2  0  0  0  0
  4 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302280

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC[C@@H](C)C1CCC2C3CC=C4C(=C)[C@@H](O)C(=C)C[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/c1-18(2)9-8-10-19(3)23-13-14-25-22-11-12-24-21(5)27(30)20(4)17-29(24,7)26(22)15-16-28(23,25)6/h12,18-19,22-23,25-27,30H,4-5,8-11,13-17H2,1-3,6-7H3/t19-,22?,23?,25?,26?,27+,28-,29+/m1/s1

> <INCHI_KEY>
QVMGGORUQUGORU-ACKWHCSXSA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.6749

> <EXACT_MASS>
410.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.91090598501618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4,6-dimethylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
7.03

> <JCHEM_LOGP>
7.303450521333334

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.793006739520553

> <JCHEM_PKA_STRONGEST_BASIC>
-1.57713885213371

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
128.96069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4,6-dimethylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302280
     RDKit          3D
2,4-Methylene cholesterol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -5.5828    2.1992    2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521    1.8296    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    1.6522    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    0.2950   -0.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4195   -0.6701    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    0.3791   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.2317   -2.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.0403   -2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -1.3369   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.2491   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    0.7746   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    0.2426    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -1.2230    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1518   -1.8623    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -1.8572   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -1.7067   -2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -2.2673   -1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -1.7404   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -0.7755   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0617   -1.5879   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -0.5523    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217    0.4142    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    0.1999    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.3016    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    2.6519    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268    1.2127    2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050    1.1791   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806    1.5549   -2.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    1.5935   -0.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1370    0.7014    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6313    2.3248    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    2.3756    2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    2.4239   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.6502    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -1.1946    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -0.1276    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -1.3921    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -0.1409   -3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -2.0176   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -0.5042   -3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -2.1676   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -0.7032    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    0.9548   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    1.7129    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    0.8688   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    0.5202    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -2.4925    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.1561    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -2.5931    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -2.9587   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -0.6399   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -2.3714   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -2.0417   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -3.3728   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -2.6305    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    0.0929   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -1.0468   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -2.5193   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -1.8766   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -0.4669    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -1.5865    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    0.3560    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    1.4823    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    0.1760   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193   -0.7240    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    1.0674    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318    3.2203    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    2.6298    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    3.2574    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092    1.7096    3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    1.6795    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    0.1447    3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    1.3353   -3.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079    2.1549   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    2.5563   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0014    0.9506   -0.2695 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  1
  4  6  1  0
  6  7  2  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  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  6 27  1  0
 27 28  2  3
 27 29  1  0
 29 30  1  0
 29  2  1  0
 10  4  1  0
 18 13  1  0
 15  9  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  6
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  6
 30 76  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      -5.356  -1.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.689  -2.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.689  -3.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.356  -4.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.022  -3.645   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.022  -2.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.688  -1.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.688  -4.415   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.355  -3.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.355  -2.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.355   0.975   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.688   0.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.313   0.975   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.021   0.205   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.021  -1.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.646  -1.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.646   0.205   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.023  -4.415   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.022  -0.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.021   1.745   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.646   3.285   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.313   2.515   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.980   2.515   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.314   3.285   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.647   2.515   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.981   3.285   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.647   0.975   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.021   3.285   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.023  -1.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.356  -5.955   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   22   17                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   13   21   28                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29    2                                                            
CONECT   30    4                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0302280
HETATM    1  C1  UNL     1      -5.583   2.199   2.078  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.152   1.830   0.884  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.670   1.652   0.640  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.542   0.295  -0.020  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.419  -0.670   0.793  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.181   0.379  -1.356  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.663  -0.232  -2.410  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.433  -1.040  -2.398  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.984  -1.337  -1.007  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.172  -0.249  -0.001  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.101   0.775  -0.302  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.252   0.243   0.168  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.374  -1.223   0.027  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.152  -1.862   1.385  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.606  -1.857  -0.923  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.142  -1.707  -2.273  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.468  -2.267  -1.848  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.698  -1.740  -0.469  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.863  -0.775  -0.375  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.062  -1.588  -0.935  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.181  -0.552   1.067  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.222   0.414   1.440  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.598   0.200   0.959  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.547   1.302   1.463  1.00  0.00           C  
HETATM   25  C25 UNL     1       6.120   2.652   0.996  1.00  0.00           C  
HETATM   26  C26 UNL     1       6.727   1.213   2.963  1.00  0.00           C  
HETATM   27  C27 UNL     1      -5.405   1.179  -1.459  1.00  0.00           C  
HETATM   28  C28 UNL     1      -5.881   1.555  -2.612  1.00  0.00           C  
HETATM   29  C29 UNL     1      -6.133   1.594  -0.205  1.00  0.00           C  
HETATM   30  O1  UNL     1      -7.137   0.701   0.137  1.00  0.00           O  
HETATM   31  H1  UNL     1      -6.631   2.325   2.252  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.870   2.376   2.884  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.336   2.424  -0.064  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.162   1.650   1.618  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.159  -1.195   0.156  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.969  -0.128   1.576  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.764  -1.392   1.322  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.183  -0.141  -3.378  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.691  -2.018  -2.888  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.702  -0.504  -3.033  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.692  -2.168  -0.655  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.998  -0.703   1.015  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.126   0.955  -1.388  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.392   1.713   0.201  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.009   0.869  -0.317  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.267   0.520   1.247  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.043  -2.493   1.702  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.005  -1.156   2.200  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.685  -2.593   1.395  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.649  -2.959  -0.785  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.208  -0.640  -2.564  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.287  -2.371  -3.040  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.259  -2.042  -2.593  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.355  -3.373  -1.823  1.00  0.00           H  
HETATM   55  H25 UNL     1       2.042  -2.631   0.148  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.808   0.093  -1.014  1.00  0.00           H  
HETATM   57  H27 UNL     1       4.590  -1.047  -1.730  1.00  0.00           H  
HETATM   58  H28 UNL     1       3.683  -2.519  -1.468  1.00  0.00           H  
HETATM   59  H29 UNL     1       4.764  -1.877  -0.154  1.00  0.00           H  
HETATM   60  H30 UNL     1       2.261  -0.467   1.727  1.00  0.00           H  
HETATM   61  H31 UNL     1       3.563  -1.586   1.418  1.00  0.00           H  
HETATM   62  H32 UNL     1       4.292   0.356   2.585  1.00  0.00           H  
HETATM   63  H33 UNL     1       3.875   1.482   1.315  1.00  0.00           H  
HETATM   64  H34 UNL     1       5.765   0.176  -0.121  1.00  0.00           H  
HETATM   65  H35 UNL     1       6.019  -0.724   1.401  1.00  0.00           H  
HETATM   66  H36 UNL     1       7.531   1.067   1.006  1.00  0.00           H  
HETATM   67  H37 UNL     1       6.932   3.220   0.493  1.00  0.00           H  
HETATM   68  H38 UNL     1       5.271   2.630   0.281  1.00  0.00           H  
HETATM   69  H39 UNL     1       5.862   3.257   1.915  1.00  0.00           H  
HETATM   70  H40 UNL     1       7.709   1.710   3.194  1.00  0.00           H  
HETATM   71  H41 UNL     1       5.897   1.679   3.523  1.00  0.00           H  
HETATM   72  H42 UNL     1       6.875   0.145   3.223  1.00  0.00           H  
HETATM   73  H43 UNL     1      -5.456   1.335  -3.565  1.00  0.00           H  
HETATM   74  H44 UNL     1      -6.808   2.155  -2.606  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.668   2.556  -0.464  1.00  0.00           H  
HETATM   76  H46 UNL     1      -8.001   0.951  -0.270  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   29
CONECT    3    4   33   34
CONECT    4    5    6   10
CONECT    5   35   36   37
CONECT    6    7    7   27
CONECT    7    8   38
CONECT    8    9   39   40
CONECT    9   10   15   41
CONECT   10   11   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   15   18
CONECT   14   47   48   49
CONECT   15   16   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   55
CONECT   19   20   21   56
CONECT   20   57   58   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   26   66
CONECT   25   67   68   69
CONECT   26   70   71   72
CONECT   27   28   28   29
CONECT   28   73   74
CONECT   29   30   75
CONECT   30   76
END

HMDB0302280
     RDKit          3D
2,4-Methylene cholesterol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -5.5828    2.1992    2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521    1.8296    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    1.6522    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    0.2950   -0.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4195   -0.6701    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    0.3791   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.2317   -2.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.0403   -2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -1.3369   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.2491   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    0.7746   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    0.2426    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -1.2230    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1518   -1.8623    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -1.8572   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -1.7067   -2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -2.2673   -1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -1.7404   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -0.7755   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0617   -1.5879   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -0.5523    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217    0.4142    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    0.1999    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.3016    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    2.6519    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268    1.2127    2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050    1.1791   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806    1.5549   -2.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    1.5935   -0.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1370    0.7014    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6313    2.3248    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    2.3756    2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    2.4239   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.6502    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -1.1946    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -0.1276    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -1.3921    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -0.1409   -3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -2.0176   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -0.5042   -3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -2.1676   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -0.7032    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    0.9548   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    1.7129    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    0.8688   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    0.5202    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -2.4925    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.1561    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -2.5931    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -2.9587   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -0.6399   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -2.3714   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -2.0417   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -3.3728   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -2.6305    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    0.0929   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -1.0468   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -2.5193   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -1.8766   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -0.4669    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -1.5865    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    0.3560    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    1.4823    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    0.1760   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193   -0.7240    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    1.0674    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318    3.2203    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    2.6298    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    3.2574    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092    1.7096    3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    1.6795    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    0.1447    3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    1.3353   -3.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079    2.1549   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    2.5563   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0014    0.9506   -0.2695 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  1
  4  6  1  0
  6  7  2  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  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  6 27  1  0
 27 28  2  3
 27 29  1  0
 29 30  1  0
 29  2  1  0
 10  4  1  0
 18 13  1  0
 15  9  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  6
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  6
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O

Average Molecular Weight

410.6749

Monoisotopic Molecular Weight

410.354866094

IUPAC Name

(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4,6-dimethylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

Traditional Name

(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4,6-dimethylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](C)C1CCC2C3CC=C4C(=C)[C@@H](O)C(=C)C[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C29H46O/c1-18(2)9-8-10-19(3)23-13-14-25-22-11-12-24-21(5)27(30)20(4)17-29(24,7)26(22)15-16-28(23,25)6/h12,18-19,22-23,25-27,30H,4-5,8-11,13-17H2,1-3,6-7H3/t19-,22?,23?,25?,26?,27+,28-,29+/m1/s1

InChI Key

QVMGGORUQUGORU-ACKWHCSXSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholesterol
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

Apple (FooDB: FOOD00105)

Tropical fruit

French plantain (FooDB: FOOD00436)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Gourd

Nut

Peanut (FooDB: FOOD00016)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Vegetable

Other vegetable

Horseradish tree (FooDB: FOOD00379)

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	7.03	ALOGPS
logP	7.3	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	17.79	ChemAxon
pKa (Strongest Basic)	-1.6	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	128.96 m³·mol⁻¹	ChemAxon
Polarizability	52.91 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]+	209.24	32859911
AllCCS	[M+H-H2O]+	207.17	32859911
AllCCS	[M+Na]+	211.69	32859911
AllCCS	[M+NH4]+	211.145	32859911
AllCCS	[M-H]-	209.591	32859911
AllCCS	[M+Na-2H]-	211.385	32859911
AllCCS	[M+HCOO]-	213.517	32859911
DeepCCS	[M-2H]-	239.861	30932474
DeepCCS	[M+Na]+	215.287	30932474

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 - 2,4-Methylene cholesterol 10V, Positive-QTOF	splash10-01ox-0019500000-ead1dd47fd8af1394128	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Methylene cholesterol 20V, Positive-QTOF	splash10-0m4x-3119100000-5c4975e7c895b311c5d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Methylene cholesterol 40V, Positive-QTOF	splash10-0bt9-4229000000-4b8654c3eb32114e9104	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Methylene cholesterol 10V, Negative-QTOF	splash10-0a4i-0002900000-d17c9e6788fc0c35f003	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Methylene cholesterol 20V, Negative-QTOF	splash10-0a4i-0005900000-7c996a0ca7d1a06e4275	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Methylene cholesterol 40V, Negative-QTOF	splash10-002f-1009000000-905138d721f1dafa20da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Methylene cholesterol 10V, Positive-QTOF	splash10-03dl-0029800000-6a3bc7085fe22236f244	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Methylene cholesterol 20V, Positive-QTOF	splash10-0pbc-4029300000-b1237bc6449deda4682a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Methylene cholesterol 40V, Positive-QTOF	splash10-0a6r-9543000000-1340709ad3ce8771645a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Methylene cholesterol 10V, Negative-QTOF	splash10-0a4i-0000900000-84eae2c8ad8ccafd7741	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Methylene cholesterol 20V, Negative-QTOF	splash10-0a4i-0000900000-84eae2c8ad8ccafd7741	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Methylene cholesterol 40V, Negative-QTOF	splash10-0a4i-0009800000-6b095b6d6adc70c8c358	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

FDB004010

KNApSAcK ID

Not Available

Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Food Biomarker Ontology

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VMH ID

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MarkerDB ID

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Good Scents ID

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References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

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General References

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Showing metabocard for 2,4-Methylene cholesterol (HMDB0302280)

MOL for HMDB0302280 (2,4-Methylene cholesterol)

3D MOL for HMDB0302280 (2,4-Methylene cholesterol)

3D SDF for HMDB0302280 (2,4-Methylene cholesterol)

3D-SDF for HMDB0302280 (2,4-Methylene cholesterol)

PDB for HMDB0302280 (2,4-Methylene cholesterol)

3D PDB for HMDB0302280 (2,4-Methylene cholesterol)

SMILES for HMDB0302280 (2,4-Methylene cholesterol)

INCHI for HMDB0302280 (2,4-Methylene cholesterol)

Structure for HMDB0302280 (2,4-Methylene cholesterol)

3D Structure for HMDB0302280 (2,4-Methylene cholesterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra