Mrv0541 02231220352D          

 33 36  0  0  1  0            999 V2000
   18.0606   -5.2897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3461   -5.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0606   -4.4651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4897   -5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6351   -5.2897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3425   -6.5268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7823   -4.0526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3461   -4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0570   -3.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4897   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9134   -5.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6351   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6351   -6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7823   -3.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9134   -6.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024   -5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9062   -4.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5111   -2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0499   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024   -6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4878   -5.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2400   -3.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4878   -6.5268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9687   -2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7663   -6.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7010   -3.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4298   -2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6975   -4.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0570   -6.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3390   -4.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6280   -6.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4388   -3.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0900   -6.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  2  0  0  0  0
 21 23  1  0  0  0  0
  1 29  1  6  0  0  0
  2 30  1  1  0  0  0
  5 31  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
 26 32  1  0  0  0  0
  6 33  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB023874

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
BQMSKLCEWBSPPY-IKVTXIKFSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.6523

> <EXACT_MASS>
418.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.17246487870763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.488917008666668

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5307684666132

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6890459247935982

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.89109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7α,25-dihydroxycholesterol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023874

> <GENERIC_NAME>
7alpha,25-Dihydroxycholesterol

$$$$