HMDB00655.mol
  Mrv0541 02231218402D          

 34 37  0  0  0  0            999 V2000
   -3.4452   -2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -1.8044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1278   -1.3907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9125   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -0.3120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1681    0.4727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9830    0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889    2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -0.5662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1278    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -1.3907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0160   -1.8044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0160   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -3.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -3.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    2.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -0.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -2.2166    0.0000 H   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
  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  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
 17 19  1  0  0  0  0
 13 20  1  6  0  0  0
 12 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
  1 28  1  0  0  0  0
  7 29  1  0  0  0  0
 23 30  1  0  0  0  0
 17 31  1  0  0  0  0
 25 32  1  6  0  0  0
  8 33  1  1  0  0  0
  9 34  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022165

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)C(O)C[C@@]1([H])[C@@]2([H])C(O)CC2CC(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17?,18?,19-,20+,21+,22?,23?,24+,26+,27-/m1/s1

> <INCHI_KEY>
NTIXPPFPXLYJCT-OWOWEXKPSA-N

> <FORMULA>
C27H48O4

> <MOLECULAR_WEIGHT>
436.6676

> <EXACT_MASS>
436.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.204551458953006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,10R,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.5077779629999988

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.530768466611097

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963399055959

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12586972084882098

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
124.71060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholestane-3,7,12,25-tetrol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022165

> <GENERIC_NAME>
Cholestane-3,7,12,25-tetrol

$$$$