MiMeDB: Showing metabocard for 24,25-dihydrolanosterol (MMDBc0033154)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:36:55 UTC

Update Date

2024-04-30 20:01:44 UTC

Metabolite ID

MMDBc0033154

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
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   -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
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   -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
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   -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
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   -0.9926   -0.0133    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    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
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  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
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 10 11  1  0
 11 12  1  0
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 14 15  2  0
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 17 18  1  0
 18 19  1  1
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 20 22  1  0
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 24 26  1  0
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 18  9  1  0
 29 20  1  0
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  8 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
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 13 54  1  0
 13 55  1  0
 13 56  1  0
 16 57  1  0
 16 58  1  0
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 27 73  1  0
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 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
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    1.8384   -0.2811    0.0000 C   0  0  0  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
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  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>
MMDBc0033154

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₃₀H₅₂O

Average Mass

428.7333

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-2964200000-c6d292b0916d62ea8526	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-06r6-9720200000-8c73cf86594c8bf58e5d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4m-2911000000-583cb85e7235ac83846d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-2964200000-c6d292b0916d62ea8526	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-06r6-9720200000-8c73cf86594c8bf58e5d	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4m-2911000000-583cb85e7235ac83846d	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2009700000-9daf045c9466c158bfdc	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0079-3002900000-8f7b1a32f2ba2b44c886	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0002900000-b6caf9510eaf7f5d77a1	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06vr-5149500000-411cd14a48ee6ca81905	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7139100000-af6f3530e7230f55ca5f	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-a78041e281b8666a6d8b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-019027469288cff3e4db	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ot-2009500000-1e22a1853a0758a79a68	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9102800000-e68b28d1d8c37f5b2fd5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9121300000-99597bbf71b616f6496b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avl-9643000000-fc3e8e224659df0644ca	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-ed006f256d0151ef0614	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-ed006f256d0151ef0614	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000900000-f875a9421ee03ba66ef7	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

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
MMDBp0193337	Delta(24)-sterol reductase	Unknown	Q15392	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank
Kandutsch-Russell Pathway (Cholesterol Biosynthesis)

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0004258	Hydrogen Ion	24,25-dihydrolanosterol	Not Available	RE2407C	VMH	0
MMDBr0009539	24,25-dihydrolanosterol	Water	Cytochrome p450, family 51, subfamily a, polypeptide 1	Sterol 14Alpha-Demethylase	VMH	30371894
MMDBr0016201	24,25-dihydrolanosterol	4,4-Dimethyl-5Alpha-Cholesta-8,14-Dien-3Beta-Ol	Lanosterol 14-alpha demethylase	Demethylation	RHEA	34755880
MMDBr0016202	24,25-dihydrolanosterol	4,4-Dimethyl-5Alpha-Cholesta-8,14-Dien-3Beta-Ol	Lanosterol 14-alpha demethylase	Demethylation	RHEA	34755880
MMDBr0019910	NADPH	NADP	Not Available		PathBank	31602464

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	1	Human feces; Human saliva	Unknown
Bacteria	Actinobacteria	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Plant	Capsicum annuum	FooDB	31437929
Plant	Seed oil	Solanum melongena	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006839

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

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
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 24,25-dihydrolanosterol (MMDBc0033154)

MOL for #<Metabolite:0x00007fa491cfd270>

3D MOL for #<Metabolite:0x00007fa491cfd270>

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3D-SDF for #<Metabolite:0x00007fa491cfd270>

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3D PDB for #<Metabolite:0x00007fa491cfd270>

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INCHI for #<Metabolite:0x00007fa491cfd270>

Structure for #<Metabolite:0x00007fa491cfd270>

3D Structure for #<Metabolite:0x00007fa491cfd270>