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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:36 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030077

Secondary Accession Numbers

HMDB30077

Metabolite Identification

Common Name

(3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol

Description

(3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241210512D          

 29 32  0  0  0  0            999 V2000
   -0.1403   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    2.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -2.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178   -1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0030077
     RDKit          3D
(3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.5462    1.8436   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4315    0.4646   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.0483   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419    0.5394    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    1.0127   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    1.1992    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    0.1009    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.4332    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -1.0479    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -2.0557    1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -1.7864    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -1.3028    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0963   -1.7453    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -0.6097   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    0.1102   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223    0.1395   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463    1.5165    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    2.4605   -0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    1.7847    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    1.3093    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    0.2655   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.9081   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -0.6401   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    0.0539   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    0.2720   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.9598    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -2.0903   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354    2.5784   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5367    1.9448   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    1.9258   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -0.2663   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -1.0489   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.2732    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    0.6119   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.4754    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478    1.2425    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    2.0495   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4316    1.9960    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.5555    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -1.3927    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -0.4925    3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6495   -1.6317    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -3.0920    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6100   -2.7261    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0488   -0.8096    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -2.7180   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.8811    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -1.1175   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -0.4702    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5182   -0.6760   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307   -0.0901   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2309    1.7469    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559    2.8613   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    2.8764    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 77  1  0
M  END


  Mrv0541 02241210512D          

 29 32  0  0  0  0            999 V2000
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    1.1310    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2623    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2884   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030077

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2=C3CCC4C(C)C(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-23,25-26,29H,7-17H2,1-6H3

> <INCHI_KEY>
UIPYFONRKZTOIY-UHFFFAOYSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.6801

> <EXACT_MASS>
400.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.811141632735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-5-ol

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
7.434204032333334

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.892587320281507

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0961823061088687

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.82149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030077
     RDKit          3D
(3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.5462    1.8436   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4315    0.4646   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.0483   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419    0.5394    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    1.0127   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    1.1992    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    0.1009    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.4332    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -1.0479    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -2.0557    1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -1.7864    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -1.3028    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.1430    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081   -1.4970    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963   -1.7453    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -0.6097   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    0.1102   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223    0.1395   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463    1.5165    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    2.4605   -0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    1.7847    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    1.3093    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    0.2655   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.9081   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -0.6401   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    0.0539   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    0.2720   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.9598    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -2.0903   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354    2.5784   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5367    1.9448   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    1.9258   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -0.2663   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -1.0489   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.2732    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    0.6119   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.4754    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478    1.2425    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    2.0495   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    0.4484   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    1.8394    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    1.9960    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.5555    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -1.3927    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -0.4925    3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    0.2963    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -1.6317    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -3.0920    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -1.9785    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -1.0601    3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -2.7261    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -2.4902    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -0.8096    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -2.7180   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.8811    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -1.1175   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -0.4702    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877    1.1293   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182   -0.6760   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307   -0.0901   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2309    1.7469    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559    2.8613   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    2.8764    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    1.3382    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    1.0538    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    2.1976   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    0.7527   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    2.0046   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    0.4090   -2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -1.5082   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790   -0.5381   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    1.0463   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    1.1194   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    0.5748   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -1.7015   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.5674   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -2.8576   -0.6872 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28  9  1  0
 28 12  1  0
 25 13  1  0
 23 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 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  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.262  -0.008   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.201  -0.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.111   0.752   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.211   2.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.691   3.464   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.664   4.610   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.197   3.779   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.223   2.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.731   2.945   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.598  -4.610   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.598  -3.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.272  -2.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.932  -3.086   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.596  -2.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.596  -0.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.930  -0.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.930   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.591   2.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.262   1.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.090   3.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.272   0.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.272  -0.765   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.598   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.924  -0.765   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.940  -2.304   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.264  -3.071   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.264   2.114   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.758   1.799   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.275   0.336   0.000  0.00  0.00           C+0
CONECT    1    2   15   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   28                                                       
CONECT   10   11                                                            
CONECT   11   10   12   25                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    1   14   16                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19    1    4   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   12   16   21   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   11   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    9   27   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0030077
HETATM    1  C1  UNL     1       6.546   1.844  -1.482  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.431   0.465  -0.896  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.787   0.048  -0.396  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.442   0.539   0.309  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.123   1.013  -0.199  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.012   1.199   0.737  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.459   0.101   1.532  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.542  -0.433   2.481  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.839  -1.048   0.850  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.377  -2.056   1.937  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.064  -1.786   2.185  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.527  -1.303   0.873  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.723  -1.143   0.379  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.908  -1.497   1.250  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.096  -1.745   0.392  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.421  -0.610  -0.546  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.660   0.110  -0.124  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.722   0.139  -1.221  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.446   1.516   0.324  1.00  0.00           C  
HETATM   20  O1  UNL     1      -5.663   2.461  -0.686  1.00  0.00           O  
HETATM   21  C20 UNL     1      -4.126   1.785   0.954  1.00  0.00           C  
HETATM   22  C21 UNL     1      -2.949   1.309   0.156  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.252   0.266  -0.843  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.511   0.908  -2.213  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.027  -0.640  -0.966  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.881   0.054  -1.632  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.305   0.272  -0.712  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.673  -0.960   0.010  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.697  -2.090  -1.053  1.00  0.00           C  
HETATM   30  H1  UNL     1       6.335   2.578  -0.682  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.537   1.945  -1.935  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.765   1.926  -2.272  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.067  -0.266  -1.623  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.951  -1.049  -0.478  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.816   0.273   0.698  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.583   0.612  -0.935  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.474  -0.475   0.715  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.848   1.243   1.048  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.339   2.049  -0.634  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.842   0.448  -1.133  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.199   1.839   0.277  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.432   1.996   1.489  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.690   0.555   2.240  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.950  -1.393   2.181  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.117  -0.493   3.544  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.359   0.296   2.603  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.649  -1.632   0.313  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.475  -3.092   1.558  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.943  -1.979   2.854  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.250  -1.060   3.004  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.610  -2.726   2.409  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.648  -2.490   1.727  1.00  0.00           H  
HETATM   53  H24 UNL     1      -3.049  -0.810   2.082  1.00  0.00           H  
HETATM   54  H25 UNL     1      -3.970  -2.718  -0.111  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.981  -1.881   1.079  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.682  -1.118  -1.526  1.00  0.00           H  
HETATM   57  H28 UNL     1      -6.125  -0.470   0.713  1.00  0.00           H  
HETATM   58  H29 UNL     1      -6.788   1.129  -1.707  1.00  0.00           H  
HETATM   59  H30 UNL     1      -6.518  -0.676  -1.975  1.00  0.00           H  
HETATM   60  H31 UNL     1      -7.731  -0.090  -0.823  1.00  0.00           H  
HETATM   61  H32 UNL     1      -6.231   1.747   1.105  1.00  0.00           H  
HETATM   62  H33 UNL     1      -6.556   2.861  -0.654  1.00  0.00           H  
HETATM   63  H34 UNL     1      -4.036   2.876   1.120  1.00  0.00           H  
HETATM   64  H35 UNL     1      -4.113   1.338   1.992  1.00  0.00           H  
HETATM   65  H36 UNL     1      -2.149   1.054   0.884  1.00  0.00           H  
HETATM   66  H37 UNL     1      -2.533   2.198  -0.406  1.00  0.00           H  
HETATM   67  H38 UNL     1      -4.560   0.753  -2.536  1.00  0.00           H  
HETATM   68  H39 UNL     1      -3.359   2.005  -2.175  1.00  0.00           H  
HETATM   69  H40 UNL     1      -2.878   0.409  -2.973  1.00  0.00           H  
HETATM   70  H41 UNL     1      -2.391  -1.508  -1.573  1.00  0.00           H  
HETATM   71  H42 UNL     1      -0.579  -0.538  -2.516  1.00  0.00           H  
HETATM   72  H43 UNL     1      -1.201   1.046  -2.002  1.00  0.00           H  
HETATM   73  H44 UNL     1       0.047   1.119  -0.058  1.00  0.00           H  
HETATM   74  H45 UNL     1       1.133   0.575  -1.378  1.00  0.00           H  
HETATM   75  H46 UNL     1       1.017  -1.702  -2.026  1.00  0.00           H  
HETATM   76  H47 UNL     1      -0.293  -2.567  -1.153  1.00  0.00           H  
HETATM   77  H48 UNL     1       1.411  -2.858  -0.687  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   28   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   13   28
CONECT   13   14   25
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   23   56
CONECT   17   18   19   57
CONECT   18   58   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25
CONECT   24   67   68   69
CONECT   25   26   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
END

HMDB0030077
     RDKit          3D
(3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.5462    1.8436   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4315    0.4646   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.0483   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419    0.5394    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    1.0127   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    1.1992    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    0.1009    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.4332    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -1.0479    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -2.0557    1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -1.7864    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -1.3028    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.1430    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081   -1.4970    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963   -1.7453    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -0.6097   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    0.1102   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223    0.1395   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463    1.5165    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    2.4605   -0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    1.7847    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    1.3093    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    0.2655   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.9081   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -0.6401   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    0.0539   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    0.2720   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.9598    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -2.0903   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354    2.5784   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5367    1.9448   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    1.9258   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -0.2663   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -1.0489   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.2732    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    0.6119   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.4754    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478    1.2425    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    2.0495   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    0.4484   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    1.8394    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    1.9960    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.5555    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -1.3927    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -0.4925    3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    0.2963    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -1.6317    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -3.0920    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -1.9785    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -1.0601    3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -2.7261    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -2.4902    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -0.8096    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -2.7180   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.8811    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -1.1175   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -0.4702    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877    1.1293   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182   -0.6760   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307   -0.0901   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2309    1.7469    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559    2.8613   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    2.8764    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    1.3382    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    1.0538    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    2.1976   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    0.7527   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    2.0046   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    0.4090   -2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -1.5082   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790   -0.5381   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    1.0463   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    1.1194   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    0.5748   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -1.7015   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.5674   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -2.8576   -0.6872 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,4a,5a)-4-Methyl-8(14)-cholesten-3-ol	Generator
(3Β,4α,5α)-4-methyl-8(14)-cholesten-3-ol	Generator

Chemical Formula

C₂₈H₄₈O

Average Molecular Weight

400.6801

Monoisotopic Molecular Weight

400.370516158

IUPAC Name

2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-5-ol

Traditional Name

2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2=C3CCC4C(C)C(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-23,25-26,29H,7-17H2,1-6H3

InChI Key

UIPYFONRKZTOIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Metabolic syndrome (HMDB: HMDB0030077)

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030077)
Cell membrane (HMDB: HMDB0030077)

Biofluid or Excreta

Urine (HMDB: HMDB0030077)

Tissue substructure

Cellular substructure

Extracellular (HMDB: HMDB0030077)
Membrane (HMDB: HMDB0030077)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030077)

Source

Endogenous

Endogenous (HMDB: HMDB0030077)

Plant

Plant (HMDB: HMDB0030077)

Animal

Animal (HMDB: HMDB0030077)

Exogenous

Food

Food (HMDB: HMDB0030077)

Vegetable

Fruit vegetable

Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030077)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030077)

Cellular process

Cell signaling (HMDB: HMDB0030077)

Multicellular process

Inflammatory response (HMDB: HMDB0030077)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030077)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030077)

Molecular messenger

Signaling molecule (HMDB: HMDB0030077)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030077)

Emulsifier (HMDB: HMDB0030077)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	6.67	ALOGPS
logP	7.43	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	18.89	ChemAxon
pKa (Strongest Basic)	-1.1	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	124.82 m³·mol⁻¹	ChemAxon
Polarizability	51.81 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]+	196.837	31661259
DarkChem	[M-H]-	192.693	31661259
DeepCCS	[M-2H]-	239.288	30932474
DeepCCS	[M+Na]+	214.641	30932474
AllCCS	[M+H]+	207.1	32859911
AllCCS	[M+H-H2O]+	205.0	32859911
AllCCS	[M+NH4]+	209.0	32859911
AllCCS	[M+Na]+	209.5	32859911
AllCCS	[M-H]-	204.3	32859911
AllCCS	[M+Na-2H]-	206.3	32859911
AllCCS	[M+HCOO]-	208.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol	CC(C)CCCC(C)C1CCC2=C3CCC4C(C)C(O)CCC4(C)C3CCC12C	2680.6	Standard polar	33892256
(3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol	CC(C)CCCC(C)C1CCC2=C3CCC4C(C)C(O)CCC4(C)C3CCC12C	3213.1	Standard non polar	33892256
(3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol	CC(C)CCCC(C)C1CCC2=C3CCC4C(C)C(O)CCC4(C)C3CCC12C	3196.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2=C3CCC4C(C)C(O[Si](C)(C)C)CCC4(C)C3CCC21C	3270.7	Semi standard non polar	33892256
(3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2=C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3509.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-1119000000-7346bf14d28d71832b97	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-3013900000-26eef7793d2b5ce4aafd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol 10V, Positive-QTOF	splash10-0f89-0019500000-77e1a76ff1ab6395431a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol 20V, Positive-QTOF	splash10-0m89-4139100000-45ceb67d2ea3924b0904	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol 40V, Positive-QTOF	splash10-0c29-6329000000-ed1042e169d99cbee2c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol 10V, Negative-QTOF	splash10-0002-0009000000-cb6ed7b7f43b802d92c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol 20V, Negative-QTOF	splash10-0002-0009000000-2ab548ebd80f7bafaa19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol 40V, Negative-QTOF	splash10-0159-1009000000-f05d3e603a3cfa4eccf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol 10V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol 20V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol 40V, Negative-QTOF	splash10-0002-0009000000-c3a7c7c57c02f5c16416	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol 10V, Positive-QTOF	splash10-0ue9-0029600000-1a1e8341fb24448c3915	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol 20V, Positive-QTOF	splash10-0006-9237200000-9bfe190cebaa92f22ec3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol 40V, Positive-QTOF	splash10-0a4i-9831000000-0f1a019258f94da63ffd	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001387

KNApSAcK ID

Not Available

Chemspider ID

39935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

43866

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol (HMDB0030077)

MOL for HMDB0030077 ((3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol)

3D MOL for HMDB0030077 ((3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol)

3D SDF for HMDB0030077 ((3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol)

3D-SDF for HMDB0030077 ((3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol)

PDB for HMDB0030077 ((3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol)

3D PDB for HMDB0030077 ((3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol)

SMILES for HMDB0030077 ((3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol)

INCHI for HMDB0030077 ((3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol)

Structure for HMDB0030077 ((3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol)

3D Structure for HMDB0030077 ((3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra