Mrv0541 02231220362D          

 34 37  0  0  1  0            999 V2000
   12.4247  -11.8979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9338  -11.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792  -10.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3351   -7.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8522   -8.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2213  -10.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091   -9.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4662   -8.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2731   -8.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2112   -9.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342  -10.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1493  -11.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7923  -11.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9357  -10.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068  -11.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6502   -9.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068  -12.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9357  -12.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9761   -6.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5281   -7.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4043   -9.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2213  -12.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7923  -12.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1493  -10.1056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3647  -11.1856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9357  -11.1856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6502  -12.4231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6502  -11.5981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2213  -11.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3647  -10.3606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1691   -6.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779  -12.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3647  -12.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8262  -10.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 20  1  0  0  0  0
 21  5  1  6  0  0  0
 29  6  1  1  0  0  0
 30  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 24 11  1  0  0  0  0
 11 12  1  0  0  0  0
 25 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 23  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 24  1  0  0  0  0
 22 29  1  0  0  0  0
 23 32  1  1  0  0  0
 24 30  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  1  0  0  0  0
 28 26  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  6  0  0  0
 28  3  1  1  0  0  0
 26  2  1  6  0  0  0
 25  1  1  6  0  0  0
 24 34  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB023875

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1

> <INCHI_KEY>
RXMHNAKZMGJANZ-DTTSCKGMSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.6523

> <EXACT_MASS>
418.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.19183647090848

> <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)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.601306807

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.204233421519334

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41832287471465

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7769845688142142

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.90669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7α,27-dihydroxycholesterol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023875

> <GENERIC_NAME>
7alpha,27-Dihydroxycholesterol

$$$$