MiMeDB: Showing metabocard for 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol (MMDBc0033131)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:36:00 UTC

Update Date

2022-08-31 22:26:33 UTC

Metabolite ID

MMDBc0033131

Metabolite Identification

Common Name

4,4-dimethyl-5alpha-cholest-7-en-3beta-ol

Description

4,4-dimethyl-5alpha-cholest-7-en-3beta-ol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol.

Structure

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

ChEBI
  Mrv0541 02241222362D          

 35 38  0  0  1  0            999 V2000
   10.8351   -8.6256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5534   -9.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244   -9.0446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8276   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -8.6182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5422   -9.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244   -9.8676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4098   -8.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084   -8.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496   -7.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2791   -7.7839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7231   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8426  -10.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098  -10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7066   -9.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0011   -7.3687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2529   -6.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7066   -9.8676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8924  -11.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534  -11.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0048   -6.5532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9995  -10.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7119   -6.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3016   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4151   -6.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4151   -7.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4925   -7.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9003   -6.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9003   -8.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -9.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206  -10.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8129   -7.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0048   -5.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283   -9.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
  5 31  1  6  0  0  0
  7 32  1  6  0  0  0
 16 33  1  6  0  0  0
 22 34  1  1  0  0  0
  1 35  1  6  0  0  0
M  END

HMDB0304161
     RDKit          3D
4,4-dimethyl-5alpha-cholest-7-en-3beta-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    8.1411   -0.7174   -1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271    0.3667   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5225   -0.0807    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369    0.9506   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -0.1406   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    0.5351   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -0.3633    0.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4000   -0.9594    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.4810   -0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8334    0.9567   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.8564   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    0.7883   -0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6808    0.3194   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.0406   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -0.5176   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    0.2295   -0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8306    0.2942   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -1.0432   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084    0.9659   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    1.1806    0.8681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5205    0.8038    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634    1.2425    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    0.0889    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.2782    0.8565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4907   -1.7995    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.2774    0.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2972   -0.4610    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.0392    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -0.1832    0.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4922   -1.5733   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9614   -1.7300   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100   -0.7178   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818   -0.4977   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934    1.2183   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    0.7777    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569   -0.9671    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6094   -0.3168    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    1.7219   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    1.4267   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -0.6642    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408   -0.8543   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    1.3431    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    1.0666   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -1.1476   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.1888    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -1.7313    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614   -1.5433    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    1.3746    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    2.0026   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.2464   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    0.0579   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.8220   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.7535   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    0.0330   -2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.5954   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -0.2380   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    1.2986   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165   -1.6758   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5925   -0.8255   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240   -1.4853    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5934    0.2169   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234    1.5969   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359    1.5413   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    2.2163    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0541    1.5991    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497    1.3304    2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    2.1779    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    0.3488    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766   -0.8020    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -2.0979    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -2.3145    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -2.1547    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    1.3314    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -0.1587    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -1.5574    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    1.0652    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -0.5263    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -2.1580    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -2.1588   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -1.5999   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29  9  1  0
 29 12  1  0
 26 13  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  1
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  6
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  6
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  1
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END

ChEBI
  Mrv0541 02241222362D          

 35 38  0  0  1  0            999 V2000
   10.8351   -8.6256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5534   -9.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244   -9.0446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8276   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -8.6182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5422   -9.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244   -9.8676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4098   -8.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084   -8.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496   -7.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2791   -7.7839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7231   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8426  -10.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098  -10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7066   -9.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0011   -7.3687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2529   -6.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7066   -9.8676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8924  -11.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534  -11.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0048   -6.5532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9995  -10.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7119   -6.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3016   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4151   -6.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4151   -7.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4925   -7.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9003   -6.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9003   -8.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -9.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206  -10.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8129   -7.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0048   -5.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283   -9.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
  5 31  1  6  0  0  0
  7 32  1  6  0  0  0
 16 33  1  6  0  0  0
 22 34  1  1  0  0  0
  1 35  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033131

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1

> <INCHI_KEY>
UVNXFLZMQCAWCP-RCTKLBHESA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.27821686535964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,11R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.61

> <JCHEM_LOGP>
7.855862706999998

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55417898387174

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068021124545001

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.48619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4-dimethylzymosterol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304161
     RDKit          3D
4,4-dimethyl-5alpha-cholest-7-en-3beta-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    8.1411   -0.7174   -1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271    0.3667   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5225   -0.0807    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369    0.9506   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -0.1406   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    0.5351   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -0.3633    0.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4000   -0.9594    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.4810   -0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8334    0.9567   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.8564   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    0.7883   -0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6808    0.3194   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.0406   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -0.5176   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    0.2295   -0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8306    0.2942   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -1.0432   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084    0.9659   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    1.1806    0.8681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5205    0.8038    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634    1.2425    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    0.0889    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.2782    0.8565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4907   -1.7995    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.2774    0.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2972   -0.4610    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.0392    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -0.1832    0.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4922   -1.5733   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9614   -1.7300   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100   -0.7178   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818   -0.4977   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934    1.2183   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    0.7777    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569   -0.9671    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6094   -0.3168    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    1.7219   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    1.4267   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -0.6642    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408   -0.8543   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    1.3431    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    1.0666   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -1.1476   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.1888    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -1.7313    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614   -1.5433    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    1.3746    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    2.0026   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.2464   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    0.0579   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.8220   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.7535   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    0.0330   -2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.5954   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -0.2380   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    1.2986   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165   -1.6758   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5925   -0.8255   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240   -1.4853    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5934    0.2169   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234    1.5969   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359    1.5413   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    2.2163    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0541    1.5991    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497    1.3304    2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    2.1779    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    0.3488    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766   -0.8020    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -2.0979    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -2.3145    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -2.1547    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    1.3314    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -0.1587    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -1.5574    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    1.0652    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -0.5263    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -2.1580    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -2.1588   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -1.5999   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29  9  1  0
 29 12  1  0
 26 13  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  1
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  6
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  6
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  1
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ChEBI                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      20.226 -16.101   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.566 -16.869   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.899 -16.883   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.212 -14.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.914 -16.087   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.545 -18.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.899 -18.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.565 -16.122   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.682 -15.487   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.559 -13.762   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.921 -14.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.616 -16.059   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.240 -19.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.565 -19.195   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.252 -16.883   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.269 -13.755   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.872 -12.931   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.616 -14.537   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.252 -18.420   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.466 -20.933   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.713 -20.801   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.276 -12.233   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.932 -19.174   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      25.596 -11.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.963 -11.471   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.908 -12.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.908 -13.762   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.919 -13.769   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.681 -12.456   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.681 -15.082   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      22.914 -17.596   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      18.892 -19.928   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      25.784 -13.748   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      24.276 -10.710   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      20.213 -17.879   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   35                                             
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12   31                                             
CONECT    6    2   13                                                       
CONECT    7    3   14   13   32                                             
CONECT    8    3   15                                                       
CONECT    9    3                                                            
CONECT   10    4   11                                                       
CONECT   11    5   16   17   10                                             
CONECT   12    5   18                                                       
CONECT   13    6    7                                                       
CONECT   14    7   19   20   21                                             
CONECT   15    8   19                                                       
CONECT   16   11   22   18   33                                             
CONECT   17   11                                                            
CONECT   18   12   16                                                       
CONECT   19   14   23   15                                                  
CONECT   20   14                                                            
CONECT   21   14                                                            
CONECT   22   16   24   25   34                                             
CONECT   23   19                                                            
CONECT   24   22   26                                                       
CONECT   25   22                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33   16                                                            
CONECT   34   22                                                            
CONECT   35    1                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0304161
HETATM    1  C1  UNL     1       8.141  -0.717  -1.947  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.027   0.367  -0.925  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.522  -0.081   0.433  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.637   0.951  -0.818  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.626  -0.141  -0.427  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.304   0.535  -0.350  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.144  -0.363   0.017  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.400  -0.959   1.355  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.913   0.481  -0.094  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.833   0.957  -1.531  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.353   0.856  -1.929  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.296   0.788  -0.628  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.681   0.319  -0.548  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.386  -0.041  -1.642  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.806  -0.518  -1.539  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.356   0.229  -0.341  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.831   0.294  -0.259  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.531  -1.043  -0.237  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.308   0.966  -1.560  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.230   1.181   0.868  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.520   0.804   1.308  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.263   1.242   2.004  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.346   0.089   2.136  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.630  -0.278   0.857  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.491  -1.800   0.862  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.236   0.277   0.831  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.297  -0.461   1.738  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.115  -0.039   1.574  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.614  -0.183   0.146  1.00  0.00           C  
HETATM   30  C29 UNL     1       0.492  -1.573  -0.392  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.961  -1.730  -1.558  1.00  0.00           H  
HETATM   32  H2  UNL     1       9.210  -0.718  -2.303  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.482  -0.498  -2.804  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.693   1.218  -1.224  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.425   0.778   1.142  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.957  -0.967   0.784  1.00  0.00           H  
HETATM   37  H7  UNL     1       9.609  -0.317   0.299  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.648   1.722  -0.035  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.332   1.427  -1.768  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.966  -0.664   0.464  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.641  -0.854  -1.299  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.378   1.343   0.434  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.133   1.067  -1.305  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.114  -1.148  -0.768  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.572  -0.189   2.120  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.656  -1.731   1.651  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.361  -1.543   1.276  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.972   1.375   0.561  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.189   2.003  -1.632  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.360   0.246  -2.176  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.163   0.058  -2.639  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.096   1.822  -2.455  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.217   1.754  -0.101  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.877   0.033  -2.581  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.823  -1.595  -1.316  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.377  -0.238  -2.446  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.011   1.299  -0.487  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.116  -1.676  -1.022  1.00  0.00           H  
HETATM   59  H29 UNL     1      -7.593  -0.826  -0.562  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.624  -1.485   0.755  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.593   0.217  -2.308  1.00  0.00           H  
HETATM   62  H32 UNL     1      -5.523   1.597  -1.998  1.00  0.00           H  
HETATM   63  H33 UNL     1      -7.236   1.541  -1.319  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.350   2.216   0.488  1.00  0.00           H  
HETATM   65  H35 UNL     1      -8.054   1.599   1.570  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.850   1.330   2.942  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.632   2.178   1.975  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.565   0.349   2.881  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.877  -0.802   2.577  1.00  0.00           H  
HETATM   70  H40 UNL     1      -3.365  -2.098   1.927  1.00  0.00           H  
HETATM   71  H41 UNL     1      -4.393  -2.315   0.510  1.00  0.00           H  
HETATM   72  H42 UNL     1      -2.656  -2.155   0.246  1.00  0.00           H  
HETATM   73  H43 UNL     1      -2.283   1.331   1.243  1.00  0.00           H  
HETATM   74  H44 UNL     1      -1.596  -0.159   2.788  1.00  0.00           H  
HETATM   75  H45 UNL     1      -1.415  -1.557   1.738  1.00  0.00           H  
HETATM   76  H46 UNL     1       0.176   1.065   1.791  1.00  0.00           H  
HETATM   77  H47 UNL     1       0.729  -0.526   2.326  1.00  0.00           H  
HETATM   78  H48 UNL     1      -0.266  -2.158   0.177  1.00  0.00           H  
HETATM   79  H49 UNL     1       1.411  -2.159  -0.352  1.00  0.00           H  
HETATM   80  H50 UNL     1       0.143  -1.600  -1.450  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   29   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   29   53
CONECT   13   14   14   26
CONECT   14   15   54
CONECT   15   16   55   56
CONECT   16   17   24   57
CONECT   17   18   19   20
CONECT   18   58   59   60
CONECT   19   61   62   63
CONECT   20   21   22   64
CONECT   21   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   26
CONECT   25   70   71   72
CONECT   26   27   73
CONECT   27   28   74   75
CONECT   28   29   76   77
CONECT   29   30
CONECT   30   78   79   80
END

HMDB0304161
     RDKit          3D
4,4-dimethyl-5alpha-cholest-7-en-3beta-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    8.1411   -0.7174   -1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271    0.3667   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5225   -0.0807    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369    0.9506   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -0.1406   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    0.5351   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -0.3633    0.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4000   -0.9594    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.4810   -0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8334    0.9567   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.8564   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    0.7883   -0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6808    0.3194   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.0406   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -0.5176   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    0.2295   -0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8306    0.2942   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -1.0432   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084    0.9659   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    1.1806    0.8681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5205    0.8038    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634    1.2425    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    0.0889    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.2782    0.8565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4907   -1.7995    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.2774    0.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2972   -0.4610    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.0392    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -0.1832    0.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4922   -1.5733   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9614   -1.7300   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100   -0.7178   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818   -0.4977   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934    1.2183   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    0.7777    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569   -0.9671    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6094   -0.3168    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    1.7219   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    1.4267   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -0.6642    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408   -0.8543   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    1.3431    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    1.0666   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -1.1476   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.1888    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -1.7313    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614   -1.5433    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    1.3746    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    2.0026   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.2464   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    0.0579   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.8220   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.7535   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    0.0330   -2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.5954   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -0.2380   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    1.2986   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165   -1.6758   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5925   -0.8255   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240   -1.4853    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5934    0.2169   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234    1.5969   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359    1.5413   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    2.2163    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0541    1.5991    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497    1.3304    2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    2.1779    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    0.3488    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766   -0.8020    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -2.0979    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -2.3145    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -2.1547    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    1.3314    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -0.1587    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -1.5574    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    1.0652    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -0.5263    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -2.1580    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -2.1588   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -1.5999   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29  9  1  0
 29 12  1  0
 26 13  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  1
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  6
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  6
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  1
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END

Synonyms

Value	Source
4,4-Dimethyl-5a-cholest-7-en-3b-ol	Generator
4,4-Dimethyl-5α-cholest-7-en-3β-ol	Generator
4,4-Dimethyl-5 alpha-cholest-7-ene-3 beta-ol	MeSH
4,4-Dimethylcholest-7-ene-3-ol	MeSH

Molecular Formula

C₂₉H₅₀O

Average Mass

414.7067

Monoisotopic Mass

414.386166222

IUPAC Name

(1R,2R,5S,7R,11R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

4,4-dimethylzymosterol

CAS Registry Number

6384-28-7

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1

InChI Key

UVNXFLZMQCAWCP-RCTKLBHESA-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
Diterpenoid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestanoid (CHEBI:16455 )
3beta-sterol (CHEBI:16455 )
Cholesterol and derivatives (LMST01010207 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.9e-05 g/L	ALOGPS
logP	7.61	ALOGPS
logP	7.86	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	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	129.49 m³·mol⁻¹	ChemAxon
Polarizability	54.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0304161

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030474

KNApSAcK ID

Not Available

Chemspider ID

4573747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

16455

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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

Showing metabocard for 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol (MMDBc0033131)

MOL for #<Metabolite:0x00007f1240955a70>

3D MOL for #<Metabolite:0x00007f1240955a70>

3D SDF for #<Metabolite:0x00007f1240955a70>

3D-SDF for #<Metabolite:0x00007f1240955a70>

PDB for #<Metabolite:0x00007f1240955a70>

3D PDB for #<Metabolite:0x00007f1240955a70>

SMILES for #<Metabolite:0x00007f1240955a70>

INCHI for #<Metabolite:0x00007f1240955a70>

Structure for #<Metabolite:0x00007f1240955a70>

3D Structure for #<Metabolite:0x00007f1240955a70>