Mrv1652305221920562D          

 36 39  0  0  1  0            999 V2000
    4.5923   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4012   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4502   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532   -2.1712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2774   -3.4704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1647   -3.3644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4704   -3.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5323   -2.6857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3393   -2.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9184   -3.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7602   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -2.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -2.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5052   -2.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0224   -4.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -3.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253   -2.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0843   -3.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  1  1  6  0  0  0
 18  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  2  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 19  1  6  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26  3  1  6  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  4  1  6  0  0  0
 27 15  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 17  1  0  0  0  0
 21 29  1  6  0  0  0
 18 30  1  1  0  0  0
 31 19  1  0  0  0  0
 21 32  1  1  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 24 35  1  1  0  0  0
 25 36  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB022846

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](C)(CO)CCCC([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19?,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
FYHRJWMENCALJY-JRBXREGASA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.37905959915288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
5.754164144

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.20428950550382

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41832287471465

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2349407421574696

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.46819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022846

> <GENERIC_NAME>
27-Hydroxycholesterol

$$$$