Mrv0541 02231220352D          

 32 35  0  0  1  0            999 V2000
   13.3132   -9.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1828   -3.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7624   -6.7584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7624   -7.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0480   -7.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3336   -7.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5430   -6.5069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0480   -6.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5828   -8.0015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5430   -7.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3336   -6.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0245   -7.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0613   -8.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7994   -5.7227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7624   -5.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5761   -8.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8182   -7.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3204   -9.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5892   -7.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8044   -9.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0362   -7.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6066   -5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0293   -8.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2484   -5.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8630   -4.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6703   -4.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9264   -3.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1423   -3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7107   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3368   -8.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7533   -8.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0656   -7.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  1  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 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
 27 29  1  0  0  0  0
 30  6  1  6  0  0  0
 31  4  1  6  0  0  0
  5 32  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023859

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C12CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

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

> <INCHI_KEY>
INBGSXNNRGWLJU-POAVOMIWSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.205047082298485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,10S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
5.641774345666667

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5307684666132

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0189696786971738

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.45259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,10S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023859

> <GENERIC_NAME>
25-Hydroxycholesterol

$$$$