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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:09 UTC

HMDB ID

HMDB0001251

Secondary Accession Numbers

HMDB0001323
HMDB0001462
HMDB01251
HMDB01323
HMDB01462

Metabolite Identification

Common Name

Lanosterol

Description

Lanosterol, also known as lanosterin, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, lanosterol is considered to be a sterol lipid molecule. Lanosterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Lanosterol is biochemically synthesized starting from acetyl-CoA by the HMG-CoA reductase pathway. The critical step is the enzymatic conversion of the acyclic terpene squalene to the polycylic lanosterol via 2,3-squalene oxide.

Structure

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


  Mrv1652309042000202D          

 33 36  0  0  0  0            999 V2000
10000.0007 9999.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.000710001.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.861310000.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6154 9997.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6789 9997.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7179 9998.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.147010000.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4325 9999.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4325 9998.9087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1470 9998.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8615 9998.9087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8615 9999.7338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.574310000.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5743 9998.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2888 9998.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2888 9999.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.287610001.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.573110000.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.002210000.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.002110000.1563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7868 9999.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.271610000.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.786810001.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.786810002.0613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.502410002.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.073210002.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.216010002.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.929510002.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.647210002.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.360810002.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.647210001.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.502410001.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8616 9998.0837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  1  0  0  0
 13 12  1  0  0  0  0
 12  3  1  1  0  0  0
 11 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 20  1  1  6  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 19  2  1  1  0  0  0
 11 33  1  6  0  0  0
M  END

HMDB0001251
     RDKit          3D
Lanosterol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.4839    0.6422   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -0.4728   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9818   -1.0395   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -0.9166    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -0.3382   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    0.2292    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    0.8143    0.7902 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4188    1.9110   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.2076    0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0872   -1.2318    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -1.2614    1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.9448    0.6140 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9337    0.3108   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8501    0.2655    0.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4736    1.4677    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    0.4485   -0.6250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3703    1.9322   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    0.0515   -1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424   -0.1795   -2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0697    0.0160   -1.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6661    1.2982   -1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378   -0.2471    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1347   -1.5290    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -0.3683    0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1541   -0.5577    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    0.3175   -2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3429   -1.4287   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6509   -0.4584    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    1.0957    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    1.3041    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    2.8615    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    1.6302   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    2.2294   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -0.6694   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3673   -2.2602    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -0.5326    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7320    1.5941   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.0525   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988    2.3663    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    1.6243    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.4836    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    2.3895   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1473   -1.4279    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2053   -0.8815    2.4120 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  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
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 21 62  1  0
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 23 67  1  0
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 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
M  END


  Mrv1652309042000202D          

 33 36  0  0  0  0            999 V2000
10000.0007 9999.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.000710001.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.861310000.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6154 9997.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6789 9997.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7179 9998.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.147010000.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4325 9999.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4325 9998.9087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1470 9998.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8615 9998.9087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8615 9999.7338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.574310000.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5743 9998.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2888 9998.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2888 9999.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.287610001.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.7868 9999.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.271610000.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.786810001.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.786810002.0613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.502410002.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.073210002.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.502410001.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8616 9998.0837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 20  1  1  6  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 19  2  1  1  0  0  0
 11 33  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0001251

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/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/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

> <INCHI_KEY>
CAHGCLMLTWQZNJ-BQNIITSRSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.05559169383237

> <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-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
7.706672521

> <ALOGPS_LOGS>
-6.06

> <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>
134.5447

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0001251
     RDKit          3D
Lanosterol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.4839    0.6422   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -0.4728   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9818   -1.0395   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -0.9166    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -0.3382   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    0.2292    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    0.8143    0.7902 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4188    1.9110   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.2076    0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0872   -1.2318    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -1.2614    1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.9448    0.6140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1292   -2.0891   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -0.4525    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    0.0766   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    0.3108   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    0.5097   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.2655    0.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4736    1.4677    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    0.4485   -0.6250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3703    1.9322   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    0.0515   -1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424   -0.1795   -2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0697    0.0160   -1.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6661    1.2982   -1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378   -0.2471    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    0.8738    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -1.5290    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -0.3683    0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5970   -0.1525    1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -0.5577    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    0.3175   -2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    1.5542   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279    0.9077   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7273   -0.2321   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429   -1.4287   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0020   -1.8356    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -1.7301    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -1.0951   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    0.4823   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -0.4584    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    1.0957    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    1.3041    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    2.8615    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    1.6302   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    2.2294   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -0.6694   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -2.2334    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -1.1009    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.2602    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -0.5326    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -3.0012    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -1.9382   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -2.3779   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -0.5749   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    1.1595   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    1.5941   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.0525   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988    2.3663    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    1.6243    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.4836    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    2.3895   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    2.4366   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371    2.1417    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -0.8555   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    0.8407   -2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173    0.4686   -3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808   -1.2237   -2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9532   -0.6769   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4413    1.6935   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1604    0.8544    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627    0.6402    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148    1.8592    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849   -1.5798    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473   -1.4279    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -2.4241    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -1.4467    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053   -0.8815    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    0.8354    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.0371    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.6287    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  6
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  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    8666.6688665.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.6688670.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8662.6748667.718   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8660.3498662.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8662.3348662.664   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8658.6738663.849   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8661.3418666.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8660.0078666.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8660.0078664.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8661.3418663.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8662.6758664.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.6758666.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.0058666.942   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.0058663.862   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.3398664.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.3398666.172   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.3378669.268   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.0038668.498   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6718668.498   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6718666.958   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.1358666.483   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8669.0408667.728   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.1358668.974   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.1358670.514   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.4718671.280   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.8038671.280   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8670.8038670.514   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.1358671.280   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8673.4758670.514   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8674.8078671.280   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8673.4758668.974   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0    8669.4718669.741   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0    8662.6758663.090   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   19                                                            
CONECT    3   12                                                            
CONECT    4   10                                                            
CONECT    5   10                                                            
CONECT    6    9                                                            
CONECT    7    8   12                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    6                                                  
CONECT   10    9   11    4    5                                             
CONECT   11   10   12   14   33                                             
CONECT   12    7   11   13    3                                             
CONECT   13   16   18   12                                                  
CONECT   14   15   11                                                       
CONECT   15   14   16                                                       
CONECT   16   13   15   20                                                  
CONECT   17   18   19                                                       
CONECT   18   17   13                                                       
CONECT   19   20   23   17    2                                             
CONECT   20   19   21    1   16                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   32   19   22                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   23                                                            
CONECT   33   11                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0001251
HETATM    1  C1  UNL     1       7.484   0.642  -1.606  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.631  -0.473  -0.633  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.982  -1.040  -0.419  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.550  -0.917   0.005  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.199  -0.338  -0.219  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.614   0.229   1.029  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.246   0.814   0.790  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.419   1.911  -0.239  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.230  -0.208   0.414  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.087  -1.232   1.497  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.631  -1.261   1.915  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.007  -0.945   0.614  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.129  -2.089  -0.323  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.393  -0.453   0.689  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.845   0.077  -0.461  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.934   0.311  -1.609  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.490   0.510  -1.250  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.850   0.266   0.184  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.474   1.468   0.977  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.289   0.448  -0.625  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.370   1.932  -0.375  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.710   0.051  -1.997  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.142  -0.179  -2.225  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.070   0.016  -1.092  1.00  0.00           C  
HETATM   25  O1  UNL     1      -6.666   1.298  -1.184  1.00  0.00           O  
HETATM   26  C25 UNL     1      -5.538  -0.247   0.261  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.039   0.874   1.184  1.00  0.00           C  
HETATM   28  C27 UNL     1      -6.135  -1.529   0.864  1.00  0.00           C  
HETATM   29  C28 UNL     1      -4.060  -0.368   0.367  1.00  0.00           C  
HETATM   30  C29 UNL     1      -3.597  -0.152   1.800  1.00  0.00           C  
HETATM   31  C30 UNL     1      -2.154  -0.558   1.929  1.00  0.00           C  
HETATM   32  H1  UNL     1       6.779   0.317  -2.391  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.056   1.554  -1.143  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.428   0.908  -2.095  1.00  0.00           H  
HETATM   35  H4  UNL     1       9.727  -0.232  -0.161  1.00  0.00           H  
HETATM   36  H5  UNL     1       9.343  -1.429  -1.414  1.00  0.00           H  
HETATM   37  H6  UNL     1       9.002  -1.836   0.342  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.624  -1.730   0.722  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.554  -1.095  -0.721  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.319   0.482  -0.956  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.651  -0.458   1.896  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.272   1.096   1.325  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.982   1.304   1.774  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.926   2.861   0.125  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.118   1.630  -1.244  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.502   2.229  -0.322  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.581  -0.669  -0.555  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.305  -2.233   1.048  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.768  -1.101   2.346  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.367  -2.260   2.320  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.426  -0.533   2.721  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.479  -3.001   0.239  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.876  -1.938  -1.128  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.870  -2.378  -0.726  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.985  -0.575  -2.309  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.339   1.159  -2.233  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.732   1.594  -1.455  1.00  0.00           H  
HETATM   58  H27 UNL     1       1.198  -0.052  -1.910  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.599   2.366   0.303  1.00  0.00           H  
HETATM   60  H29 UNL     1       0.995   1.624   1.917  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.614   1.484   1.213  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.420   2.389  -0.787  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.183   2.437  -0.904  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.337   2.142   0.707  1.00  0.00           H  
HETATM   65  H34 UNL     1      -3.095  -0.856  -2.280  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.330   0.841  -2.712  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.517   0.469  -3.076  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.281  -1.224  -2.641  1.00  0.00           H  
HETATM   69  H38 UNL     1      -6.953  -0.677  -1.245  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.441   1.693  -2.059  1.00  0.00           H  
HETATM   71  H40 UNL     1      -7.160   0.854   1.052  1.00  0.00           H  
HETATM   72  H41 UNL     1      -5.863   0.640   2.243  1.00  0.00           H  
HETATM   73  H42 UNL     1      -5.715   1.859   0.856  1.00  0.00           H  
HETATM   74  H43 UNL     1      -7.185  -1.580   0.550  1.00  0.00           H  
HETATM   75  H44 UNL     1      -6.147  -1.428   1.979  1.00  0.00           H  
HETATM   76  H45 UNL     1      -5.590  -2.424   0.534  1.00  0.00           H  
HETATM   77  H46 UNL     1      -3.802  -1.447   0.142  1.00  0.00           H  
HETATM   78  H47 UNL     1      -4.205  -0.882   2.412  1.00  0.00           H  
HETATM   79  H48 UNL     1      -3.833   0.835   2.191  1.00  0.00           H  
HETATM   80  H49 UNL     1      -1.728   0.037   2.774  1.00  0.00           H  
HETATM   81  H50 UNL     1      -2.081  -1.629   2.281  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   18   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   18
CONECT   13   52   53   54
CONECT   14   15   15   31
CONECT   15   16   20
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19
CONECT   19   59   60   61
CONECT   20   21   22   29
CONECT   21   62   63   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   26   69
CONECT   25   70
CONECT   26   27   28   29
CONECT   27   71   72   73
CONECT   28   74   75   76
CONECT   29   30   77
CONECT   30   31   78   79
CONECT   31   80   81
END

HMDB0001251
     RDKit          3D
Lanosterol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.4839    0.6422   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -0.4728   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9818   -1.0395   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -0.9166    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -0.3382   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    0.2292    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    0.8143    0.7902 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4188    1.9110   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.2076    0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0872   -1.2318    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -1.2614    1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.9448    0.6140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1292   -2.0891   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -0.4525    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    0.0766   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    0.3108   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    0.5097   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.2655    0.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4736    1.4677    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    0.4485   -0.6250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3703    1.9322   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    0.0515   -1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424   -0.1795   -2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0697    0.0160   -1.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6661    1.2982   -1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378   -0.2471    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    0.8738    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -1.5290    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -0.3683    0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5970   -0.1525    1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -0.5577    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    0.3175   -2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    1.5542   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279    0.9077   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7273   -0.2321   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429   -1.4287   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0020   -1.8356    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -1.7301    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -1.0951   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    0.4823   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -0.4584    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    1.0957    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    1.3041    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    2.8615    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    1.6302   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    2.2294   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -0.6694   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -2.2334    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -1.1009    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.2602    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -0.5326    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -3.0012    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -1.9382   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -2.3779   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -0.5749   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    1.1595   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    1.5941   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.0525   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988    2.3663    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    1.6243    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.4836    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    2.3895   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    2.4366   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371    2.1417    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -0.8555   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    0.8407   -2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173    0.4686   -3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808   -1.2237   -2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9532   -0.6769   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4413    1.6935   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1604    0.8544    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627    0.6402    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148    1.8592    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849   -1.5798    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473   -1.4279    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -2.4241    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -1.4467    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053   -0.8815    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    0.8354    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.0371    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.6287    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  6
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta)-Lanosta-8,24-dien-3-ol	ChEBI
(3beta,5alpha)-4,4,14-Trimethylcholesta-8,24-dien-3-ol	ChEBI
4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol	ChEBI
(3b)-Lanosta-8,24-dien-3-ol	Generator
(3β)-Lanosta-8,24-dien-3-ol	Generator
(3b,5a)-4,4,14-Trimethylcholesta-8,24-dien-3-ol	Generator
(3β,5α)-4,4,14-Trimethylcholesta-8,24-dien-3-ol	Generator
4,4',14a-Trimethyl-5a-cholesta-8,24-dien-3b-ol	Generator
4,4',14α-Trimethyl-5α-cholesta-8,24-dien-3β-ol	Generator
(3 beta)-Lanosta-8,24-dien-3-ol	HMDB
(3alpha)-4,4,14-Trimethyl-cholesta-8,24-dien-3-ol	HMDB
(3beta,5alpha)-4,4,14-Trimethyl-cholesta-8,24-dien-3-ol	HMDB
Botalan base 138	HMDB
Lanosta-8,24-dien-3-ol	HMDB
Lanosta-8,24-dien-3beta-ol	HMDB
Lanosta-8,24-dienol	HMDB
Lanosterol	HMDB
Lanster	HMDB
4,4,14 alpha-Trimethyl-5 alpha-cholesta-8,24-dien-3 beta-ol	MeSH, HMDB
Kryptosterol	MeSH, HMDB
Lanosterin	ChEBI
3beta-Hydroxy-lansota-8,24-dien-21-oic acid	HMDB
3beta-Hydroxylanosta-8,24-diene	HMDB
3β-Hydroxy-lansota-8,24-dien-21-oic acid	HMDB
3β-Hydroxylanosta-8,24-diene	HMDB
4,4,14alpha-Trimethylcholesta-8,24-dien-3beta-ol	HMDB
4,4,14α-Trimethylcholesta-8,24-dien-3β-ol	HMDB
5alpha-Lanosta-8,24-dien-3beta-ol	HMDB
5α-Lanosta-8,24-dien-3β-ol	HMDB
Lanosta-8,24-dien-3β-ol	HMDB
Lanostadien-3beta-ol	HMDB
Lanostadien-3β-ol	HMDB

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

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

CAS Registry Number

79-63-0

SMILES

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

InChI Identifier

InChI=1S/C30H50O/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/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

InChI Key

CAHGCLMLTWQZNJ-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:16521 )
tetracyclic triterpenoid (CHEBI:16521 )
Cholesterol and derivatives (C01724 )
Cholesterol and derivatives (LMST01010017 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 20671299)

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0001251)

Excreta

Biofluid or Excreta

Feces (PMID: 27015276)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001251)

Source

Exogenous

Exogenous (HMDB: HMDB0001251)

Food

Food (HMDB: HMDB0001251)

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)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

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)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

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)

Brassica

Brassicas (FooDB: FOOD00857)

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)
Citrus (FooDB: FOOD00859)

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)
Bilberry (FooDB: FOOD00193)
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)
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)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

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)

Fruits (FooDB: FOOD00871)

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)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

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

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

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

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)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Endogenous (HMDB: HMDB0001251)

Plant

Animal

Animal (HMDB: HMDB0001251)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0001251)

Biochemical pathway

Drug action pathway

Alendronate Action Pathway (HMDB: HMDB0001251)
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: HMDB0001251)
Steroid Biosynthesis (PathBank: SMP0087326)
Steroid Biosynthesis (PathBank: SMP0002381)
Cholesterol Biosynthesis and Metabolism CE(14:0) (PathBank: SMP0002435)
Cholesterol Biosynthesis and Metabolism CE(10:0) (PathBank: SMP0002436)
Cholesterol Biosynthesis and Metabolism CE(12:0) (PathBank: SMP0002438)
Cholesterol Biosynthesis and Metabolism CE(16:0) (PathBank: SMP0002440)
Cholesterol Biosynthesis and Metabolism CE(18:0) (PathBank: SMP0002441)
Cholesterol Biosynthesis and Metabolism (PathBank: SMP0070041)
Mevalonate Pathway (PathBank: SMP0121055)
Bloch Pathway (Cholesterol Biosynthesis) (PathBank: SMP0121057)
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: HMDB0001251)
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: HMDB0001251)

Cellular process

Cell signaling (HMDB: HMDB0001251)

Biochemical process

Lipid transport (HMDB: HMDB0001251)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0001251)

Molecular messenger

Hormone (HMDB: HMDB0001251)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0001251)

Pharmaceutical industry

Antineoplastic agent

Cancer preventive (HMDB: HMDB0001251)

Pharmaceutical (HMDB: HMDB0001251)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140.5 °C	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	0.00038 g/L	ALOGPS
logP	7.72	ALOGPS
logP	7.71	ChemAxon
logS	-6.1	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	4	ChemAxon
Refractivity	134.54 m³·mol⁻¹	ChemAxon
Polarizability	55.06 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]+	207.753	31661259
DarkChem	[M-H]-	200.463	31661259
AllCCS	[M+H]+	215.073	32859911
AllCCS	[M-H]-	214.833	32859911
DeepCCS	[M-2H]-	248.516	30932474
DeepCCS	[M+Na]+	222.949	30932474
AllCCS	[M+H]+	215.1	32859911
AllCCS	[M+H-H2O]+	213.3	32859911
AllCCS	[M+NH4]+	216.7	32859911
AllCCS	[M+Na]+	217.2	32859911
AllCCS	[M-H]-	214.8	32859911
AllCCS	[M+Na-2H]-	217.0	32859911
AllCCS	[M+HCOO]-	219.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.86 minutes	32390414
Predicted by Siyang on May 30, 2022	28.1908 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3609.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	863.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	335.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	332.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	652.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1174.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1207.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2250.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	742.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2060.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	902.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	615.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	342.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	837.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lanosterol	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C	3166.6	Standard polar	33892256
Lanosterol	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C	3305.8	Standard non polar	33892256
Lanosterol	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C	3334.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lanosterol,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	3371.9	Semi standard non polar	33892256
Lanosterol,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	3578.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Lanosterol GC-MS (1 TMS)	splash10-0a4l-4910000000-0fe7f84c95ab0a849fe9	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Lanosterol EI-B (Non-derivatized)	splash10-03dl-2953300000-ae1832f19369485ff53c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Lanosterol EI-B (Non-derivatized)	splash10-0aou-9820200000-573525b346ad3c9eef59	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Lanosterol GC-MS (Non-derivatized)	splash10-0a4l-4910000000-0fe7f84c95ab0a849fe9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Lanosterol GC-EI-TOF (Non-derivatized)	splash10-0a4l-2910000000-c67a1f122f33698a14f6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lanosterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-1009400000-e2b516142f5128a7b5f6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lanosterol GC-MS (1 TMS) - 70eV, Positive	splash10-001i-3002900000-35e63c0bf6f033cb847c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lanosterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lanosterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05mo-9731200000-b1bc6bb68e352e3bd687	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol n/a 1V, positive-QTOF	splash10-0a6r-0110900000-5e42e1f2d9ad534c003c	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 13V, positive-QTOF	splash10-0a4i-0230900000-10f58fa6e118cd7c5997	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 17V, positive-QTOF	splash10-0a4i-1791800000-178153ad92eececb33c4	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 20V, positive-QTOF	splash10-0a4i-2980300000-6ce95c7f8b15b35475af	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 23V, positive-QTOF	splash10-0a4j-2950100000-48f86ff7a22c596aa44d	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 27V, positive-QTOF	splash10-0592-3940000000-c35d0cb6a2e4e291e8f8	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 30V, positive-QTOF	splash10-0592-3920000000-d717fdd3322a881bef99	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 34V, positive-QTOF	splash10-0592-4910000000-4c6d07e3a8e48ae88580	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 41V, positive-QTOF	splash10-0a4j-5900000000-4c8b72037dbeae9a46d1	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 52V, positive-QTOF	splash10-067m-8900000000-522b8688d50362297c41	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 62V, positive-QTOF	splash10-0aou-9700000000-70d433827c1a6dab0c41	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 76V, positive-QTOF	splash10-05ox-9500000000-5b122dea636d3e3b5916	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 90V, positive-QTOF	splash10-05r3-9500000000-0c1c5cbd994f8406f30e	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol Orbitrap 111V, positive-QTOF	splash10-05r3-9600000000-5cb8ae11d071fa19f206	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol n/a 29V, positive-QTOF	splash10-0ktf-0392000000-03cda521ce6e102d92e4	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol n/a 29V, positive-QTOF	splash10-059j-2900000000-8086693fb040e5ed7501	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol n/a 29V, positive-QTOF	splash10-0a4i-4900000000-c58ff2dc28c6ba639997	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol n/a 29V, positive-QTOF	splash10-01vk-0900000000-805937445cceda0cd70a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lanosterol n/a 29V, positive-QTOF	splash10-0aor-0900000000-22d304b445b737121aa7	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lanosterol 10V, Positive-QTOF	splash10-0a6r-0002900000-2cfcf7ce4b5b21140eae	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lanosterol 20V, Positive-QTOF	splash10-0pdi-2139500000-9a25961000db9796d6da	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lanosterol 40V, Positive-QTOF	splash10-0uxr-4259100000-9f7f26265abec4122e35	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lanosterol 10V, Negative-QTOF	splash10-004i-0000900000-77a57cecc2069bee1926	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lanosterol 20V, Negative-QTOF	splash10-004i-0000900000-5b0f06bf8120e780e30c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lanosterol 40V, Negative-QTOF	splash10-0a4l-1009400000-421e305d47b29da427d2	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Endoplasmic reticulum

Biospecimen Locations

Blood
Feces

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.48 +/- 0.114 uM	Adult (>18 years old)	Both	Normal	20671299	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

DB03696

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

16521

Food Biomarker Ontology

Not Available

VMH ID

LANOST

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Maienthal, Millard; Franklin, Philip J. Preparation of lanosterol from bromolanosterol. Journal of Organic Chemistry (1955), 20 1627-30.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. Lanosterol 14-alpha demethylase

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes C14-demethylation of lanosterol; it transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene-3-beta-ol.
Gene Name:: CYP51A1
Uniprot ID:: Q16850
Molecular weight:: 57277.81

Reactions

Lanosterol + Oxygen + NADPH + Hydrogen Ion → 4,4-Dimethylcholesta-8,14,24-trienol + Formic acid + NADP + Water	details

Enzyme Details

2. Lanosterol synthase

General function:: Involved in catalytic activity
Specific function:: Catalyzes the cyclization of (S)-2,3 oxidosqualene to lanosterol, a reaction that forms the sterol nucleus.
Gene Name:: LSS
Uniprot ID:: P48449
Molecular weight:: 83308.065

Reactions

(3S)-2,3-epoxy-2,3-dihydrosqualene → Lanosterol	details
(S)-2,3-Epoxysqualene → Lanosterol	details

Enzyme Details

3. 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 Lanosterol (HMDB0001251)

MOL for HMDB0001251 (Lanosterol)

3D MOL for HMDB0001251 (Lanosterol)

3D SDF for HMDB0001251 (Lanosterol)

3D-SDF for HMDB0001251 (Lanosterol)

PDB for HMDB0001251 (Lanosterol)

3D PDB for HMDB0001251 (Lanosterol)

SMILES for HMDB0001251 (Lanosterol)

INCHI for HMDB0001251 (Lanosterol)

Structure for HMDB0001251 (Lanosterol)

3D Structure for HMDB0001251 (Lanosterol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions