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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:08:47 UTC

Update Date

2021-09-26 23:01:28 UTC

HMDB ID

HMDB0250164

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholestane-3,5,6-triol

Description

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholestane-3,5,6-triol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cholestane-3,5,6-triol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161513202D          

 30 33  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
   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
   15.3065   -0.9280    0.0000 O   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
   15.5614   -1.7126    0.0000 O   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
  7  8  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 17 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 13 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0250164
     RDKit          3D
Cholestane-3,5,6-triol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.0545   -1.3649    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655    0.1108    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447    0.5482   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161513202D          

 30 33  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
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   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250164

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3

> <INCHI_KEY>
YMMFNKXZULYSOQ-UHFFFAOYSA-N

> <FORMULA>
C27H48O3

> <MOLECULAR_WEIGHT>
420.678

> <EXACT_MASS>
420.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.401149382106624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.211471134

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.715005071511072

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28748790470204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728020209621212

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
122.61249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholestane-3-β,5-α,6-β-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250164
     RDKit          3D
Cholestane-3,5,6-triol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.0545   -1.3649    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655    0.1108    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447    0.5482   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    0.9390    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    0.8638    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -0.4803    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -0.6361   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -2.0799   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.3477    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.2448    1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    0.9182    2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.1791    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    0.2972    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.5694    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    1.2197    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    2.4488    1.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554    0.1539    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.7945    1.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985    0.7592   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5767   -0.3135   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    0.3050   -1.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134   -1.0262   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -0.3798   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   -0.5208   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -2.0379   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.0967   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -1.1020   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -0.4145   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    0.4964   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    1.9230   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944   -1.7808    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -1.8446   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277   -1.7805    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1306    0.3926    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3773    1.6397   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    0.2650   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    0.0396   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    0.7095    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    2.0127    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    1.7058    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    1.1409   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -1.1785   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -0.9463    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -0.3988   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -2.6072   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -2.3571    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -2.5988    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    1.3608    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.8036    2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.7745    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    1.9904    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.7246    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390   -0.9058    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -0.4830    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    2.0883    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927    2.2529    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980    0.9804    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    3.2160    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -1.3746    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449    1.6216   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435    1.1196    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0129   -0.9946    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8831    1.1259   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360   -2.1103   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129   -0.8965   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132    0.6740   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -0.8703   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -2.3247    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979   -2.4058    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -2.5246   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    0.8377   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -1.5283   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001   -1.8982   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    0.1653   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -1.2016   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    2.5861   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    2.3584   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    1.9553   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29  9  1  0
 29 12  1  0
 26 13  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-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  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      28.572  -1.732   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      29.048  -3.197   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   30  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                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   17   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   13   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    9   12   30                                             
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0250164
HETATM    1  C1  UNL     1       7.055  -1.365   0.107  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.166   0.111   0.053  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.445   0.548  -1.390  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.098   0.939   0.623  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.716   0.864   0.063  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.135  -0.480   0.169  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.698  -0.636  -0.360  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.392  -2.080  -0.138  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.823   0.348   0.260  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.743   0.245   1.788  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.382   0.918   2.037  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.391   0.179   0.981  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.817   0.297   0.931  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.514   1.569   1.219  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.983   1.220   1.497  1.00  0.00           C  
HETATM   16  O1  UNL     1      -4.679   2.449   1.414  1.00  0.00           O  
HETATM   17  C16 UNL     1      -4.555   0.154   0.661  1.00  0.00           C  
HETATM   18  O2  UNL     1      -5.141  -0.795   1.541  1.00  0.00           O  
HETATM   19  C17 UNL     1      -5.798   0.759  -0.023  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.577  -0.314  -0.743  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.624   0.305  -1.405  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.713  -1.026  -1.744  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.352  -0.380  -1.735  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.714  -0.521  -0.341  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.718  -2.038  -0.092  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.312  -0.097  -0.469  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.356  -1.102  -1.006  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.019  -0.415  -1.332  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.418   0.496  -0.252  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.204   1.923  -0.729  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.094  -1.781   0.366  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.881  -1.845  -0.897  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.428  -1.780   0.913  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.131   0.393   0.592  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.377   1.640  -1.409  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.493   0.265  -1.630  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.742   0.040  -2.060  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.074   0.709   1.746  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.473   2.013   0.633  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.090   1.706   0.459  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.830   1.141  -1.038  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.713  -1.179  -0.512  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.195  -0.946   1.164  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.781  -0.399  -1.447  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.521  -2.607  -1.127  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.438  -2.357   0.263  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.157  -2.599   0.514  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.307   1.361   0.112  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.682  -0.804   2.123  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.558   0.775   2.281  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.456   1.990   1.801  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.031   0.725   3.064  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.139  -0.906   1.203  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.290  -0.483   1.606  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.093   2.088   2.084  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.593   2.253   0.320  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.998   0.980   2.602  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.086   3.216   1.395  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.491  -1.375   1.952  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.545   1.622  -0.638  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.443   1.120   0.810  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.013  -0.995   0.013  1.00  0.00           H  
HETATM   63  H33 UNL     1      -7.883   1.126  -0.895  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.636  -2.110  -1.583  1.00  0.00           H  
HETATM   65  H35 UNL     1      -6.113  -0.896  -2.781  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.413   0.674  -2.046  1.00  0.00           H  
HETATM   67  H37 UNL     1      -3.664  -0.870  -2.485  1.00  0.00           H  
HETATM   68  H38 UNL     1      -2.955  -2.325   0.652  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.698  -2.406   0.204  1.00  0.00           H  
HETATM   70  H40 UNL     1      -3.454  -2.525  -1.060  1.00  0.00           H  
HETATM   71  H41 UNL     1      -2.283   0.838  -1.068  1.00  0.00           H  
HETATM   72  H42 UNL     1      -1.700  -1.528  -1.978  1.00  0.00           H  
HETATM   73  H43 UNL     1      -1.100  -1.898  -0.282  1.00  0.00           H  
HETATM   74  H44 UNL     1      -0.237   0.165  -2.284  1.00  0.00           H  
HETATM   75  H45 UNL     1       0.664  -1.202  -1.644  1.00  0.00           H  
HETATM   76  H46 UNL     1      -0.251   2.586  -0.000  1.00  0.00           H  
HETATM   77  H47 UNL     1       1.231   2.358  -0.930  1.00  0.00           H  
HETATM   78  H48 UNL     1      -0.277   1.955  -1.744  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   29   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   29   53
CONECT   13   14   26   54
CONECT   14   15   55   56
CONECT   15   16   17   57
CONECT   16   58
CONECT   17   18   19   24
CONECT   18   59
CONECT   19   20   60   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26
CONECT   25   68   69   70
CONECT   26   27   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30
CONECT   30   76   77   78
END

HMDB0250164
     RDKit          3D
Cholestane-3,5,6-triol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.0545   -1.3649    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655    0.1108    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447    0.5482   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    0.9390    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    0.8638    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -0.4803    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -0.6361   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -2.0799   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.3477    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.2448    1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    0.9182    2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.1791    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    0.2972    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.5694    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    1.2197    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    2.4488    1.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554    0.1539    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.7945    1.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985    0.7592   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5767   -0.3135   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    0.3050   -1.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134   -1.0262   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -0.3798   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   -0.5208   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -2.0379   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.0967   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -1.1020   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -0.4145   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    0.4964   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    1.9230   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944   -1.7808    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -1.8446   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277   -1.7805    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1306    0.3926    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3773    1.6397   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    0.2650   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    0.0396   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    0.7095    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    2.0127    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    1.7058    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    1.1409   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -1.1785   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -0.9463    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -0.3988   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -2.6072   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -2.3571    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -2.5988    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    1.3608    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.8036    2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.7745    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    1.9904    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.7246    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390   -0.9058    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -0.4830    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    2.0883    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927    2.2529    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980    0.9804    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    3.2160    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -1.3746    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449    1.6216   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435    1.1196    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0129   -0.9946    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8831    1.1259   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360   -2.1103   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129   -0.8965   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132    0.6740   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -0.8703   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -2.3247    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979   -2.4058    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -2.5246   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    0.8377   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -1.5283   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001   -1.8982   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    0.1653   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -1.2016   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    2.5861   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    2.3584   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    1.9553   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29  9  1  0
 29 12  1  0
 26 13  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
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 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈O₃

Average Molecular Weight

420.678

Monoisotopic Molecular Weight

420.360345406

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol

Traditional Name

cholestane-3-β,5-α,6-β-triol

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3

InChI Key

YMMFNKXZULYSOQ-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

Substituents

Cholesterol-skeleton
Cholesterol
Hydroxysteroid
5-hydroxysteroid
6-hydroxysteroid
3-hydroxysteroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a small molecule (CPD-8896 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	5.11	ALOGPS
logP	5.21	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.61 m³·mol⁻¹	ChemAxon
Polarizability	52.4 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
DeepCCS	[M-2H]-	239.591	30932474
DeepCCS	[M+Na]+	214.943	30932474
AllCCS	[M+H]+	209.1	32859911
AllCCS	[M+H-H2O]+	207.2	32859911
AllCCS	[M+NH4]+	210.9	32859911
AllCCS	[M+Na]+	211.4	32859911
AllCCS	[M-H]-	204.7	32859911
AllCCS	[M+Na-2H]-	206.8	32859911
AllCCS	[M+HCOO]-	209.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholestane-3,5,6-triol	CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C	2845.2	Standard polar	33892256
Cholestane-3,5,6-triol	CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C	3091.1	Standard non polar	33892256
Cholestane-3,5,6-triol	CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C	3484.4	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 - Cholestane-3,5,6-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vj-0109100000-b17cef3e388f7d9d352d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,5,6-triol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	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 - Cholestane-3,5,6-triol 10V, Positive-QTOF	splash10-00di-0000900000-457b1d37db494064eb93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,5,6-triol 20V, Positive-QTOF	splash10-0596-9122200000-e54996e274517b084566	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,5,6-triol 40V, Positive-QTOF	splash10-0btc-8910000000-46642be8842337e33667	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,5,6-triol 10V, Negative-QTOF	splash10-014i-0000900000-722417cd9cab9945ab4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,5,6-triol 20V, Negative-QTOF	splash10-014i-0000900000-a3683838c58e56ae16a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,5,6-triol 40V, Negative-QTOF	splash10-014i-0007900000-8a4f1c3491220a1088a2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

537036

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cholestane-3,5,6-triol (HMDB0250164)

MOL for HMDB0250164 (Cholestane-3,5,6-triol)

3D MOL for HMDB0250164 (Cholestane-3,5,6-triol)

3D SDF for HMDB0250164 (Cholestane-3,5,6-triol)

3D-SDF for HMDB0250164 (Cholestane-3,5,6-triol)

PDB for HMDB0250164 (Cholestane-3,5,6-triol)

3D PDB for HMDB0250164 (Cholestane-3,5,6-triol)

SMILES for HMDB0250164 (Cholestane-3,5,6-triol)

INCHI for HMDB0250164 (Cholestane-3,5,6-triol)

Structure for HMDB0250164 (Cholestane-3,5,6-triol)

3D Structure for HMDB0250164 (Cholestane-3,5,6-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra