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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:59:15 UTC

Update Date

2021-09-24 05:59:15 UTC

HMDB ID

HMDB0303958

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(22alpha)-hydroxy-cholestanol

Description

(22alpha)-hydroxy-cholestanol belongs to dihydroxy bile acids, alcohols and derivatives class of compounds. Those are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups (22alpha)-hydroxy-cholestanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (22alpha)-hydroxy-cholestanol can be found in a number of food items such as caraway, bayberry, burdock, and cowpea, which makes (22alpha)-hydroxy-cholestanol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533004241518022D          

 29 32  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0303958
     RDKit          3D
(22alpha)-hydroxy-cholestanol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.5215    0.4129   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.5900    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -0.3454    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    0.2905    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    1.2129    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    1.0157    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    1.2381    1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -0.3712   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -0.7529   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -0.8218    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.8103    1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.6196    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.3379   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9013   -1.7950   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7110   -0.0500   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1713    0.1508   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514    0.0230    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429    0.5377    0.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    0.7487    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    0.1775    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    0.6841   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859    2.1621   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.4525   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    1.2140    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    1.1028   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -0.2916   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -0.5519   -2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444   -0.4481   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4380    0.0795   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.9411   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5966   -1.2808    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.8768   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -1.7485   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -2.0777   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4435    0.4157   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    1.1210   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6801   -1.0446    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0523    1.2320   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772    0.3833    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935    1.8323    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020    0.4113    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 77  1  0
M  END


  Mrv1533004241518022D          

 29 32  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0303958

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3

> <INCHI_KEY>
IPYACDRNRIVGLI-UHFFFAOYSA-N

> <FORMULA>
C27H48O2

> <MOLECULAR_WEIGHT>
404.679

> <EXACT_MASS>
404.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
51.550783600112126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
6.209703715000002

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.477856532978134

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7248250065060252

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
121.35899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303958
     RDKit          3D
(22alpha)-hydroxy-cholestanol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.5215    0.4129   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.5900    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -0.3454    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    0.2905    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    1.2129    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    1.0157    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    1.2381    1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -0.3712   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -0.7529   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -0.8218    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.8103    1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.6196    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.3379   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -0.9986   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013   -1.7950   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -1.4959   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110   -0.0500   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1713    0.1508   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514    0.0230    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429    0.5377    0.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    0.7487    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    0.1775    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    0.6841   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859    2.1621   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.4525   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    1.2140    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    1.1028   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -0.2916   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -0.5519   -2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444   -0.4481   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446    1.3018   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    0.2127   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602    1.6616    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827   -0.6837    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979   -1.2479    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5923    0.1467    2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -0.7641    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    0.3994    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    2.2527    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.2916   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.8024   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.4559    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -1.0274    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -1.5736   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -1.1378   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.0795   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.9411   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    0.1862    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -1.4169    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -2.7046    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -1.3528    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -2.2657   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -1.2808    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.8768   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -1.7485   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -2.0777   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -1.8848   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    0.4157   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    1.1210   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7024   -0.6362   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6801   -1.0446    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0523    1.2320   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772    0.3833    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935    1.8323    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020    0.4113    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -0.9391    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    2.3970   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    2.6523   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    2.6698    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    0.8070   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    2.2924    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    0.9338    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    1.7048    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.5974   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.2968   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -0.0213   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -1.6413   -2.2448 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 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 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  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
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 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-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.393  -6.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.394  -2.359   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   14   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   10   13   29                                             
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0303958
HETATM    1  C1  UNL     1       7.522   0.413  -0.265  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.998   0.590   1.140  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.718  -0.345   2.087  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.487   0.291   1.178  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.752   1.213   0.274  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.251   1.016   0.230  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.872   1.238   1.581  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.844  -0.371  -0.167  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.378  -0.753  -1.528  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.492  -0.822   0.030  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.031  -0.810   1.508  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.260  -1.620   1.333  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.717  -1.338  -0.082  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.132  -0.999  -0.195  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.901  -1.795  -1.210  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.371  -1.496  -1.195  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.711  -0.050  -1.105  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.171   0.151  -0.906  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.651   0.023   0.500  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.943   0.538   0.587  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.773   0.749   1.504  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.359   0.177   1.287  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.899   0.684  -0.029  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.186   2.162  -0.140  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.475   0.452  -0.372  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.474   1.214   0.441  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.134   1.103  -0.297  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.285  -0.292  -0.613  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.360  -0.552  -2.103  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.044  -0.448  -0.776  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.345   1.302  -0.899  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.616   0.213  -0.245  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.160   1.662   1.406  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.983  -0.684   2.861  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.998  -1.248   1.476  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.592   0.147   2.527  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.430  -0.764   0.807  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.224   0.399   2.243  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.889   2.253   0.704  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.193   1.292  -0.741  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.872   1.802  -0.428  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.214   0.456   2.078  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.461  -1.027   0.543  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.820  -1.574  -2.009  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.430  -1.138  -1.466  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.438   0.080  -2.247  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.488  -1.941  -0.180  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.838   0.186   1.884  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.745  -1.417   2.084  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.055  -2.705   1.474  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.014  -1.353   2.094  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.506  -2.266  -0.685  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.597  -1.281   0.803  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.798  -2.877  -0.900  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.450  -1.748  -2.219  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.896  -2.078  -0.384  1.00  0.00           H  
HETATM   57  H28 UNL     1      -4.796  -1.885  -2.143  1.00  0.00           H  
HETATM   58  H29 UNL     1      -4.443   0.416  -2.096  1.00  0.00           H  
HETATM   59  H30 UNL     1      -6.532   1.121  -1.356  1.00  0.00           H  
HETATM   60  H31 UNL     1      -6.702  -0.636  -1.506  1.00  0.00           H  
HETATM   61  H32 UNL     1      -6.680  -1.045   0.800  1.00  0.00           H  
HETATM   62  H33 UNL     1      -8.052   1.232  -0.098  1.00  0.00           H  
HETATM   63  H34 UNL     1      -6.077   0.383   2.511  1.00  0.00           H  
HETATM   64  H35 UNL     1      -5.794   1.832   1.398  1.00  0.00           H  
HETATM   65  H36 UNL     1      -3.702   0.411   2.136  1.00  0.00           H  
HETATM   66  H37 UNL     1      -4.537  -0.939   1.305  1.00  0.00           H  
HETATM   67  H38 UNL     1      -5.198   2.397  -0.469  1.00  0.00           H  
HETATM   68  H39 UNL     1      -3.478   2.652  -0.848  1.00  0.00           H  
HETATM   69  H40 UNL     1      -4.011   2.670   0.850  1.00  0.00           H  
HETATM   70  H41 UNL     1      -2.351   0.807  -1.437  1.00  0.00           H  
HETATM   71  H42 UNL     1      -1.746   2.292   0.399  1.00  0.00           H  
HETATM   72  H43 UNL     1      -1.407   0.934   1.488  1.00  0.00           H  
HETATM   73  H44 UNL     1       0.548   1.705   0.300  1.00  0.00           H  
HETATM   74  H45 UNL     1      -0.362   1.597  -1.293  1.00  0.00           H  
HETATM   75  H46 UNL     1      -0.594  -0.297  -2.617  1.00  0.00           H  
HETATM   76  H47 UNL     1       1.135  -0.021  -2.635  1.00  0.00           H  
HETATM   77  H48 UNL     1       0.484  -1.641  -2.245  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    8   41
CONECT    7   42
CONECT    8    9   10   43
CONECT    9   44   45   46
CONECT   10   11   28   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   28   52
CONECT   14   15   25   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   23   58
CONECT   18   19   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

HMDB0303958
     RDKit          3D
(22alpha)-hydroxy-cholestanol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.5215    0.4129   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.5900    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -0.3454    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    0.2905    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    1.2129    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    1.0157    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    1.2381    1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -0.3712   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -0.7529   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -0.8218    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.8103    1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.6196    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.3379   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -0.9986   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013   -1.7950   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -1.4959   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110   -0.0500   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1713    0.1508   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514    0.0230    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429    0.5377    0.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    0.7487    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    0.1775    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    0.6841   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859    2.1621   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.4525   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    1.2140    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    1.1028   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -0.2916   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -0.5519   -2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444   -0.4481   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446    1.3018   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    0.2127   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602    1.6616    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827   -0.6837    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979   -1.2479    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5923    0.1467    2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -0.7641    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    0.3994    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    2.2527    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.2916   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.8024   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.4559    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -1.0274    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -1.5736   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -1.1378   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.0795   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.9411   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    0.1862    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -1.4169    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -2.7046    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -1.3528    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -2.2657   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -1.2808    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.8768   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -1.7485   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -2.0777   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -1.8848   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    0.4157   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    1.1210   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7024   -0.6362   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6801   -1.0446    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0523    1.2320   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772    0.3833    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935    1.8323    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020    0.4113    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -0.9391    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    2.3970   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    2.6523   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    2.6698    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    0.8070   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    2.2924    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    0.9338    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    1.7048    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.5974   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.2968   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -0.0213   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -1.6413   -2.2448 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 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 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  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
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈O₂

Average Molecular Weight

404.679

Monoisotopic Molecular Weight

404.365430786

IUPAC Name

14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

Traditional Name

14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)CCC(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3

InChI Key

IPYACDRNRIVGLI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholesterol
Cholestane-skeleton
Dihydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a triterpenoid (CPD-7192 )

Ontology

Not Available

Not Available

Not Available

Not Available

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
logP	5.83	ALOGPS
logP	6.21	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	121.36 m³·mol⁻¹	ChemAxon
Polarizability	51.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	207.242	32859911
AllCCS	[M+H-H2O]+	205.228	32859911
AllCCS	[M+Na]+	209.621	32859911
AllCCS	[M+NH4]+	209.092	32859911
AllCCS	[M-H]-	202.786	32859911
AllCCS	[M+Na-2H]-	204.826	32859911
AllCCS	[M+HCOO]-	207.226	32859911
DeepCCS	[M-2H]-	234.602	30932474
DeepCCS	[M+Na]+	209.954	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-cholestanol 10V, Positive-QTOF	splash10-052r-0009200000-100d22d400d781d1856e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-cholestanol 20V, Positive-QTOF	splash10-05n0-2029100000-dc41a7251ed6692f59de	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-cholestanol 40V, Positive-QTOF	splash10-0a70-4039000000-9490ec91ce1231cded59	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-cholestanol 10V, Negative-QTOF	splash10-0udi-0003900000-ff2356891dc864cf84ce	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-cholestanol 20V, Negative-QTOF	splash10-0udr-1009800000-229e844bf2a310aaa57b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-cholestanol 40V, Negative-QTOF	splash10-0f79-3049000000-f5076f77ca31e4ce7094	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-cholestanol 10V, Positive-QTOF	splash10-0cdr-2219300000-e7a35fd24db5f2a821f4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-cholestanol 20V, Positive-QTOF	splash10-029i-8329000000-c4304982a82efaa4282f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-cholestanol 40V, Positive-QTOF	splash10-052g-8910000000-a3e75baeebad012ebbb8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-cholestanol 10V, Negative-QTOF	splash10-0udi-0000900000-82ba826e352c471b5c11	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-cholestanol 20V, Negative-QTOF	splash10-0udi-0001900000-2ee18f79321d6d4f5953	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-cholestanol 40V, Negative-QTOF	splash10-0udi-0009600000-e0c0c12db6b52d15906e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030098

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17896834

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

Not Available

Showing metabocard for (22alpha)-hydroxy-cholestanol (HMDB0303958)

MOL for HMDB0303958 ((22alpha)-hydroxy-cholestanol)

3D MOL for HMDB0303958 ((22alpha)-hydroxy-cholestanol)

3D SDF for HMDB0303958 ((22alpha)-hydroxy-cholestanol)

3D-SDF for HMDB0303958 ((22alpha)-hydroxy-cholestanol)

PDB for HMDB0303958 ((22alpha)-hydroxy-cholestanol)

3D PDB for HMDB0303958 ((22alpha)-hydroxy-cholestanol)

SMILES for HMDB0303958 ((22alpha)-hydroxy-cholestanol)

INCHI for HMDB0303958 ((22alpha)-hydroxy-cholestanol)

Structure for HMDB0303958 ((22alpha)-hydroxy-cholestanol)

3D Structure for HMDB0303958 ((22alpha)-hydroxy-cholestanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra