Mrv0541 02231219072D          

 33 36  0  0  1  0            999 V2000
   12.8516  -11.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8516  -12.8095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5660  -13.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805  -12.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805  -11.9845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660  -11.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950  -13.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7094  -12.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7094  -11.9845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9950  -11.5719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4240  -11.5719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4240  -10.7469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7094  -10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950  -10.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2086  -11.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6936  -11.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2086  -10.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1371  -13.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5102   -9.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4636   -9.7073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9950  -12.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805  -11.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7094  -11.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5102  -12.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2705   -9.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5255   -8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3325   -8.5797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5874   -7.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9713  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9115   -9.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8845   -9.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6295   -9.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6914   -9.0212    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  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  5  1  0  0  0  0
  9 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 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 17 29  1  6  0  0  0
 20 30  1  6  0  0  0
 31 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022611

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(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/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
IOWMKBFJCNLRTC-XWXSNNQWSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.13561923234171

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

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.804124233666668

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.7789746459014

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9525922058984736

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.20899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24(S)-hydroxycholesterol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022611

> <GENERIC_NAME>
24-Hydroxycholesterol

$$$$