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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-13 10:51:01 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006839

Secondary Accession Numbers

HMDB06839

Metabolite Identification

Common Name

24,25-Dihydrolanosterol

Description

24,25-Dihydrolanosterol, also known as lanostenol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 24,25-dihydrolanosterol is considered to be a sterol lipid molecule. 24,25-Dihydrolanosterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

  Mrv1652309042000332D          

 34 37  0  0  1  0            999 V2000
   -0.2693   -0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -0.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9875   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    0.5191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8384   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -0.7104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9915    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    0.9368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2771    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -1.4988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3966   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    1.7877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3888   -1.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -1.5379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0016   -2.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -1.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    2.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -2.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    2.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 20 23  1  0  0  0  0
 11 32  1  6  0  0  0
 15 33  1  6  0  0  0
 18 34  1  1  0  0  0
M  END

HMDB0006839
     RDKit          3D
24,25-Dihydrolanosterol
 83 86  0  0  0  0  0  0  0  0999 V2000
   -6.4768    2.5652   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2606    1.3531   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109    1.3810    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    0.1212   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271    0.0483   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580   -1.2011   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -1.6346   -0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9512   -2.9565   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.6485   -0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3272    0.5342    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    0.6339    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    0.2292    0.2643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0360    1.2665   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -0.0679    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.7438   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.6860   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.3794   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.0831   -0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4565   -2.0893    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -0.5715   -0.2697 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1771   -1.9083   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -0.0766   -1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    1.2423   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    1.2833   -0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9197    0.5115   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.8261    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    2.0480    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -0.2247    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    0.4664    0.7353 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3224    0.1317    2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    0.3874    1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    3.3588   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    2.9585    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    2.2811   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2411    1.4043   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    1.7252    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8819    0.4240    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2806    2.1537    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    0.1273   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0816   -0.7692   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    0.9826   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131   -0.0181    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -1.2060   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -2.0526   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -1.9786    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -2.8524   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -3.6080   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -3.5040   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.2135   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    1.5057    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446    0.3860    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    1.6981    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926   -0.0133    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    1.1439   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.3987   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    2.2527   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -1.6352   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -2.7499   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.4916   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -2.2353   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -2.2242    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -1.7590    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -3.0747    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795   -2.1279    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -2.7221   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -2.0840   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    0.0565   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -0.8133   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    1.4038   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    2.1001   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    2.3397   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    1.0647   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    1.7354    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625    2.7990    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    2.5324    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627    0.3014    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7384   -0.5965    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -0.9985    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    1.4109    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487    0.7905    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.9141    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    0.0369    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    1.5125    1.9659 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  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 32  1  0
  1 33  1  0
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  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  1
 25 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  6
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
M  END

  Mrv1652309042000332D          

 34 37  0  0  1  0            999 V2000
   -0.2693   -0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -0.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9875   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    0.5191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8384   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -0.7104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9759   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    0.9368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2771    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3888   -1.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -1.5379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0016   -2.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -1.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    2.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -2.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    2.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 20 23  1  0  0  0  0
 11 32  1  6  0  0  0
 15 33  1  6  0  0  0
 18 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0006839

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

> <INCHI_KEY>
MBZYKEVPFYHDOH-BQNIITSRSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.7333

> <EXACT_MASS>
428.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.820822686353566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
8.112252002333333

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806973642323843

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
133.6947

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006839
     RDKit          3D
24,25-Dihydrolanosterol
 83 86  0  0  0  0  0  0  0  0999 V2000
   -6.4768    2.5652   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2606    1.3531   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109    1.3810    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    0.1212   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271    0.0483   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580   -1.2011   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -1.6346   -0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9512   -2.9565   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.6485   -0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3272    0.5342    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    0.6339    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    0.2292    0.2643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0360    1.2665   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -0.0679    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.7438   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.6860   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.3794   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.0831   -0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4565   -2.0893    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -0.5715   -0.2697 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1771   -1.9083   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -0.0766   -1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    1.2423   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    1.2833   -0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9197    0.5115   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.8261    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    2.0480    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -0.2247    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    0.4664    0.7353 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3224    0.1317    2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    0.3874    1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    3.3588   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    2.9585    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    2.2811   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2411    1.4043   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    1.7252    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8819    0.4240    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2806    2.1537    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    0.1273   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0816   -0.7692   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    0.9826   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131   -0.0181    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -1.2060   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -2.0526   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -1.9786    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -2.8524   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -3.6080   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -3.5040   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.2135   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    1.5057    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446    0.3860    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    1.6981    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926   -0.0133    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    1.1439   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.3987   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    2.2527   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -1.6352   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -2.7499   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.4916   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -2.2353   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -2.2242    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -1.7590    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -3.0747    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795   -2.1279    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -2.7221   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -2.0840   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    0.0565   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -0.8133   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    1.4038   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    2.1001   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    2.3397   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    1.0647   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    1.7354    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625    2.7990    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    2.5324    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627    0.3014    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7384   -0.5965    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -0.9985    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    1.4109    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487    0.7905    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.9141    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    0.0369    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    1.5125    1.9659 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  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  1
 25 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  6
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -0.503  -1.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.765  -0.517   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.843  -0.561   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.503  -2.842   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.794   0.969   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.432  -0.525   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.882  -1.967   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.148  -1.326   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.851   0.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.822  -3.614   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.113   1.749   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.517   1.727   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.692   2.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.446   0.984   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.169  -2.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.474  -0.575   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.264   0.663   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.106   3.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.459  -3.636   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.763  -1.268   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.475   4.131   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.736   4.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.785  -2.871   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.603  -5.355   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.833  -5.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.853   3.345   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.155  -3.672   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.222   4.146   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.600   3.359   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.969   4.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.607   1.778   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       3.694   1.749   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.075  -4.153   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.099   5.326   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6    7                                             
CONECT    3    1    8    9                                                  
CONECT    4    1   10                                                       
CONECT    5    2   11   12   13                                             
CONECT    6    2   14                                                       
CONECT    7    2                                                            
CONECT    8    3   15   16   17                                             
CONECT    9    3   12                                                       
CONECT   10    4   15                                                       
CONECT   11    5   18   14   32                                             
CONECT   12    5    9                                                       
CONECT   13    5                                                            
CONECT   14    6   11                                                       
CONECT   15    8   19   10   33                                             
CONECT   16    8   20                                                       
CONECT   17    8                                                            
CONECT   18   11   21   22   34                                             
CONECT   19   15   23   24   25                                             
CONECT   20   16   23                                                       
CONECT   21   18   26                                                       
CONECT   22   18                                                            
CONECT   23   19   27   20                                                  
CONECT   24   19                                                            
CONECT   25   19                                                            
CONECT   26   21   28                                                       
CONECT   27   23                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   11                                                            
CONECT   33   15                                                            
CONECT   34   18                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0006839
HETATM    1  C1  UNL     1      -6.477   2.565  -0.578  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.261   1.353  -0.120  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.511   1.381   1.357  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.568   0.121  -0.592  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.127   0.048  -0.011  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.558  -1.201  -0.547  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.186  -1.635  -0.196  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.951  -2.957  -0.916  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.141  -0.649  -0.339  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.327   0.534   0.565  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.977   0.634   1.346  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.059   0.229   0.264  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.036   1.267  -0.808  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.326  -0.068   0.653  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.068  -0.744  -0.223  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.442  -1.686  -1.179  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.008  -1.379  -1.482  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.718  -1.083  -0.205  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.457  -2.089   0.863  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.569  -0.571  -0.270  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.177  -1.908  -0.042  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.006  -0.077  -1.635  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.715   1.242  -1.579  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.818   1.283  -0.545  1.00  0.00           C  
HETATM   25  O1  UNL     1       6.920   0.511  -0.965  1.00  0.00           O  
HETATM   26  C25 UNL     1       5.362   0.826   0.811  1.00  0.00           C  
HETATM   27  C26 UNL     1       5.460   2.048   1.740  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.235  -0.225   1.412  1.00  0.00           C  
HETATM   29  C28 UNL     1       3.913   0.466   0.735  1.00  0.00           C  
HETATM   30  C29 UNL     1       3.322   0.132   2.099  1.00  0.00           C  
HETATM   31  C30 UNL     1       1.825   0.387   1.967  1.00  0.00           C  
HETATM   32  H1  UNL     1      -7.134   3.359  -0.998  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.861   2.958   0.254  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.799   2.281  -1.436  1.00  0.00           H  
HETATM   35  H4  UNL     1      -8.241   1.404  -0.636  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.590   1.725   1.887  1.00  0.00           H  
HETATM   37  H6  UNL     1      -7.882   0.424   1.720  1.00  0.00           H  
HETATM   38  H7  UNL     1      -8.281   2.154   1.566  1.00  0.00           H  
HETATM   39  H8  UNL     1      -6.498   0.127  -1.686  1.00  0.00           H  
HETATM   40  H9  UNL     1      -7.082  -0.769  -0.179  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.618   0.983  -0.223  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.313  -0.018   1.080  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.612  -1.206  -1.699  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.303  -2.053  -0.327  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.264  -1.979   0.895  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.715  -2.852  -1.969  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.269  -3.608  -0.333  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.941  -3.504  -0.875  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.192  -0.213  -1.400  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.423   1.506   0.033  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.045   0.386   1.391  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.853   1.698   1.614  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.993  -0.013   2.225  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.881   1.144  -1.456  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.953   1.399  -1.376  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.148   2.253  -0.287  1.00  0.00           H  
HETATM   57  H26 UNL     1       1.975  -1.635  -2.161  1.00  0.00           H  
HETATM   58  H27 UNL     1       1.464  -2.750  -0.805  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.113  -0.492  -2.158  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.401  -2.235  -2.049  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.342  -2.224   1.518  1.00  0.00           H  
HETATM   62  H31 UNL     1       0.361  -1.759   1.538  1.00  0.00           H  
HETATM   63  H32 UNL     1      -0.086  -3.075   0.470  1.00  0.00           H  
HETATM   64  H33 UNL     1       4.480  -2.128   0.983  1.00  0.00           H  
HETATM   65  H34 UNL     1       3.445  -2.722  -0.325  1.00  0.00           H  
HETATM   66  H35 UNL     1       5.041  -2.084  -0.750  1.00  0.00           H  
HETATM   67  H36 UNL     1       3.107   0.057  -2.270  1.00  0.00           H  
HETATM   68  H37 UNL     1       4.651  -0.813  -2.156  1.00  0.00           H  
HETATM   69  H38 UNL     1       5.197   1.404  -2.564  1.00  0.00           H  
HETATM   70  H39 UNL     1       4.026   2.100  -1.409  1.00  0.00           H  
HETATM   71  H40 UNL     1       6.196   2.340  -0.545  1.00  0.00           H  
HETATM   72  H41 UNL     1       7.551   1.065  -1.514  1.00  0.00           H  
HETATM   73  H42 UNL     1       5.784   1.735   2.757  1.00  0.00           H  
HETATM   74  H43 UNL     1       6.162   2.799   1.342  1.00  0.00           H  
HETATM   75  H44 UNL     1       4.474   2.532   1.864  1.00  0.00           H  
HETATM   76  H45 UNL     1       7.163   0.301   1.786  1.00  0.00           H  
HETATM   77  H46 UNL     1       5.738  -0.597   2.334  1.00  0.00           H  
HETATM   78  H47 UNL     1       6.582  -0.998   0.734  1.00  0.00           H  
HETATM   79  H48 UNL     1       3.375   1.411   0.420  1.00  0.00           H  
HETATM   80  H49 UNL     1       3.749   0.791   2.871  1.00  0.00           H  
HETATM   81  H50 UNL     1       3.470  -0.914   2.385  1.00  0.00           H  
HETATM   82  H51 UNL     1       1.267   0.037   2.834  1.00  0.00           H  
HETATM   83  H52 UNL     1       1.720   1.513   1.966  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   45
CONECT    8   46   47   48
CONECT    9   10   18   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   14   18
CONECT   13   54   55   56
CONECT   14   15   15   31
CONECT   15   16   20
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19
CONECT   19   61   62   63
CONECT   20   21   22   29
CONECT   21   64   65   66
CONECT   22   23   67   68
CONECT   23   24   69   70
CONECT   24   25   26   71
CONECT   25   72
CONECT   26   27   28   29
CONECT   27   73   74   75
CONECT   28   76   77   78
CONECT   29   30   79
CONECT   30   31   80   81
CONECT   31   82   83
END

HMDB0006839
     RDKit          3D
24,25-Dihydrolanosterol
 83 86  0  0  0  0  0  0  0  0999 V2000
   -6.4768    2.5652   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2606    1.3531   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109    1.3810    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    0.1212   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271    0.0483   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580   -1.2011   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -1.6346   -0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9512   -2.9565   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.6485   -0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3272    0.5342    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    0.6339    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    0.2292    0.2643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0360    1.2665   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -0.0679    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.7438   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.6860   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.3794   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.0831   -0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4565   -2.0893    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -0.5715   -0.2697 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1771   -1.9083   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -0.0766   -1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    1.2423   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    1.2833   -0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9197    0.5115   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.8261    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    2.0480    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -0.2247    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    0.4664    0.7353 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3224    0.1317    2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    0.3874    1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    3.3588   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    2.9585    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    2.2811   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2411    1.4043   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    1.7252    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8819    0.4240    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2806    2.1537    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    0.1273   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0816   -0.7692   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    0.9826   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131   -0.0181    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -1.2060   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -2.0526   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -1.9786    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -2.8524   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -3.6080   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -3.5040   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.2135   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    1.5057    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446    0.3860    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    1.6981    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926   -0.0133    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    1.1439   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.3987   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    2.2527   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -1.6352   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -2.7499   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.4916   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -2.2353   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -2.2242    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -1.7590    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -3.0747    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795   -2.1279    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -2.7221   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -2.0840   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    0.0565   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -0.8133   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    1.4038   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    2.1001   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    2.3397   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    1.0647   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    1.7354    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625    2.7990    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    2.5324    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627    0.3014    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7384   -0.5965    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -0.9985    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    1.4109    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487    0.7905    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.9141    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    0.0369    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    1.5125    1.9659 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  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  1
 25 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  6
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lanostenol	ChEBI
(3beta,20S)-Isomer OF lanostenol	HMDB
(3beta,5XI,14xi)-isomer OF lanostenol	HMDB
5 alpha-Lanost-8-en-3 beta-ol	HMDB

Chemical Formula

C₃₀H₅₂O

Average Molecular Weight

428.7333

Monoisotopic Molecular Weight

428.401816286

IUPAC Name

(2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

Traditional Name

(2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

CAS Registry Number

79-62-9

SMILES

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

InChI Identifier

InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

InChI Key

MBZYKEVPFYHDOH-BQNIITSRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-sterol (CHEBI:28113 )
tetracyclic triterpenoid (CHEBI:28113 )
Cholesterol and derivatives (C05109 )
Cholesterol and derivatives (LMST01010087 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006839)

Source

Endogenous

Endogenous (HMDB: HMDB0006839)

Plant

Plant (HMDB: HMDB0006839)

Animal

Animal (HMDB: HMDB0006839)

Exogenous

Food

Food (HMDB: HMDB0006839)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Exogenous (HMDB: HMDB0006839)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0006839)

Biochemical pathway

Drug action pathway

Alendronate Action Pathway (HMDB: HMDB0006839)
Ibandronate Action Pathway (PathBank: SMP0000079)
Simvastatin Action Pathway (PathBank: SMP0000082)
Pravastatin Action Pathway (PathBank: SMP0000089)
Rosuvastatin Action Pathway (PathBank: SMP0000092)
Alendronate Action Pathway (PathBank: SMP0000095)
Lovastatin Action Pathway (PathBank: SMP0000099)
Zoledronate Action Pathway (PathBank: SMP0000107)
Cerivastatin Action Pathway (PathBank: SMP0000111)
Risedronate Action Pathway (PathBank: SMP0000112)
Pamidronate Action Pathway (PathBank: SMP0000117)
Fluvastatin Action Pathway (PathBank: SMP0000119)
Atorvastatin Action Pathway (PathBank: SMP0000131)

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0006839)
Steroid Biosynthesis (PathBank: SMP0087326)
Steroid Biosynthesis (PathBank: SMP0002381)
Kandutsch-Russell Pathway (Cholesterol Biosynthesis) (PathBank: SMP0121060)

Disease pathway

Smith-Lemli-Opitz Syndrome (SLOS) (PathBank: SMP0120515)
Desmosterolosis (PathBank: SMP0120692)
Mevalonic Aciduria (PathBank: SMP0120794)
Chondrodysplasia Punctata II, X-Linked Dominant (CDPX2) (HMDB: HMDB0006839)
Lysosomal Acid Lipase Deficiency (Wolman Disease) (PathBank: SMP0120512)
Cholesteryl Ester Storage Disease (PathBank: SMP0120573)
CHILD Syndrome (PathBank: SMP0120464)
Wolman Disease (PathBank: SMP0120576)
Chondrodysplasia Punctata II, X-Linked Dominant (CDPX2) (PathBank: SMP0120685)
Hypercholesterolemia (PathBank: SMP0120769)
Hyper-IgD Syndrome (PathBank: SMP0120574)

Lipid metabolism pathway (HMDB: HMDB0006839)

Cellular process

Cell signaling (HMDB: HMDB0006839)

Biochemical process

Lipid transport (HMDB: HMDB0006839)

Role

Biological role

Energy source (HMDB: HMDB0006839)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006839)

Physical Properties

State

Solid

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
Water Solubility	0.00015 g/L	ALOGPS
logP	7.98	ALOGPS
logP	8.11	ChemAxon
logS	-6.4	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	133.69 m³·mol⁻¹	ChemAxon
Polarizability	55.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.236	31661259
DarkChem	[M-H]-	203.194	31661259
DeepCCS	[M-2H]-	238.871	30932474
DeepCCS	[M+Na]+	213.271	30932474
AllCCS	[M+H]+	215.2	32859911
AllCCS	[M+H-H2O]+	213.4	32859911
AllCCS	[M+NH4]+	216.8	32859911
AllCCS	[M+Na]+	217.3	32859911
AllCCS	[M-H]-	210.3	32859911
AllCCS	[M+Na-2H]-	212.8	32859911
AllCCS	[M+HCOO]-	215.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24,25-Dihydrolanosterol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3	3101.1	Standard polar	33892256
24,25-Dihydrolanosterol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3	3325.0	Standard non polar	33892256
24,25-Dihydrolanosterol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3	3291.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24,25-Dihydrolanosterol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3	3339.5	Semi standard non polar	33892256
24,25-Dihydrolanosterol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC3	3549.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 24,25-Dihydrolanosterol EI-B (Non-derivatized)	splash10-0002-2964200000-c6d292b0916d62ea8526	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 24,25-Dihydrolanosterol EI-B (Non-derivatized)	splash10-06r6-9720200000-8c73cf86594c8bf58e5d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 24,25-Dihydrolanosterol GC-EI-TOF (Non-derivatized)	splash10-0a4m-2911000000-583cb85e7235ac83846d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 24,25-Dihydrolanosterol EI-B (Non-derivatized)	splash10-0002-2964200000-c6d292b0916d62ea8526	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 24,25-Dihydrolanosterol EI-B (Non-derivatized)	splash10-06r6-9720200000-8c73cf86594c8bf58e5d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 24,25-Dihydrolanosterol GC-EI-TOF (Non-derivatized)	splash10-0a4m-2911000000-583cb85e7235ac83846d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,25-Dihydrolanosterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2009700000-9daf045c9466c158bfdc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,25-Dihydrolanosterol GC-MS (1 TMS) - 70eV, Positive	splash10-0079-3002900000-8f7b1a32f2ba2b44c886	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,25-Dihydrolanosterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,25-Dihydrolanosterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Dihydrolanosterol 10V, Positive-QTOF	splash10-03fr-0002900000-b6caf9510eaf7f5d77a1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Dihydrolanosterol 20V, Positive-QTOF	splash10-06vr-5149500000-411cd14a48ee6ca81905	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Dihydrolanosterol 40V, Positive-QTOF	splash10-0a4i-7139100000-af6f3530e7230f55ca5f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Dihydrolanosterol 10V, Negative-QTOF	splash10-004i-0000900000-a78041e281b8666a6d8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Dihydrolanosterol 20V, Negative-QTOF	splash10-004i-0000900000-019027469288cff3e4db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Dihydrolanosterol 40V, Negative-QTOF	splash10-01ot-2009500000-1e22a1853a0758a79a68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Dihydrolanosterol 10V, Positive-QTOF	splash10-004i-9102800000-e68b28d1d8c37f5b2fd5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Dihydrolanosterol 20V, Positive-QTOF	splash10-0a6r-9121300000-99597bbf71b616f6496b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Dihydrolanosterol 40V, Positive-QTOF	splash10-0avl-9643000000-fc3e8e224659df0644ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Dihydrolanosterol 10V, Negative-QTOF	splash10-004i-0000900000-ed006f256d0151ef0614	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Dihydrolanosterol 20V, Negative-QTOF	splash10-004i-0000900000-ed006f256d0151ef0614	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Dihydrolanosterol 40V, Negative-QTOF	splash10-004i-0000900000-f875a9421ee03ba66ef7	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Steroid Biosynthesis
Smith-Lemli-Opitz Syndrome (SLOS)		Not Available
CHILD Syndrome		Not Available
Desmosterolosis		Not Available
Chondrodysplasia Punctata II, X Linked Dominant (CDPX2)		Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440560

PDB ID

Not Available

ChEBI ID

28113

Food Biomarker Ontology

Not Available

VMH ID

C05109

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Delta(24)-sterol reductase

General function:: Energy production and conversion
Specific function:: Catalyzes the reduction of the delta-24 double bond of sterol intermediates. Protects cells from oxidative stress by reducing caspase 3 activity during apoptosis induced by oxidative stress. Also protects against amyloid-beta peptide-induced apoptosis.
Gene Name:: DHCR24
Uniprot ID:: Q15392
Molecular weight:: 60100.805

Reactions

Lanosterol + NADPH + Hydrogen Ion → 24,25-Dihydrolanosterol + NADP	details

Showing metabocard for 24,25-Dihydrolanosterol (HMDB0006839)

MOL for HMDB0006839 (24,25-Dihydrolanosterol)

3D MOL for HMDB0006839 (24,25-Dihydrolanosterol)

3D SDF for HMDB0006839 (24,25-Dihydrolanosterol)

3D-SDF for HMDB0006839 (24,25-Dihydrolanosterol)

PDB for HMDB0006839 (24,25-Dihydrolanosterol)

3D PDB for HMDB0006839 (24,25-Dihydrolanosterol)

SMILES for HMDB0006839 (24,25-Dihydrolanosterol)

INCHI for HMDB0006839 (24,25-Dihydrolanosterol)

Structure for HMDB0006839 (24,25-Dihydrolanosterol)

3D Structure for HMDB0006839 (24,25-Dihydrolanosterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions