Mrv1652303102016592D          

 35 37  0  0  0  0            999 V2000
    0.1914    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   10.9381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1914   10.9381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0461   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    9.5092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1914    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   11.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   11.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   10.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  1  0  0  0
 23 20  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 11  1  0  0  0  0
 25  5  1  6  0  0  0
 25 12  1  0  0  0  0
 26 13  1  1  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 17  2  0  0  0  0
 18 28  1  1  0  0  0
 19 29  1  1  0  0  0
 20 30  1  1  0  0  0
 31 22  2  0  0  0  0
 32 22  1  0  0  0  0
 33 17  1  0  0  0  0
 23 33  1  6  0  0  0
 34 21  1  0  0  0  0
 34 23  1  0  0  0  0
 35 25  1  0  0  0  0
 35 26  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096220

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C(\C=C\[C@]12O[C@]1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O9/c1-15(10-13-26-24(3,4)11-7-12-25(26,5)35-26)8-6-9-16(2)14-17(27)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h6,8-10,13-14,18-21,23,28-30H,7,11-12H2,1-5H3,(H,31,32)/b9-6+,13-10+,15-8+,16-14+/t18-,19+,20-,21-,23-,25-,26-/m1/s1

> <INCHI_KEY>
BZPOQLONXBJGAZ-XSHYMXFSSA-N

> <FORMULA>
C26H36O9

> <MOLECULAR_WEIGHT>
492.5586

> <EXACT_MASS>
492.23593275

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.91647571379657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-[(1R,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.826110027333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212250468844253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3892099259499915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869063371000665

> <JCHEM_POLAR_SURFACE_AREA>
146.05

> <JCHEM_REFRACTIVITY>
128.82109999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-[(1R,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096220

> <GENERIC_NAME>
rac-5,6-Epoxy-retinoyl-beta-D-glucuronide

$$$$