Mrv1533007131514082D          

 29 33  0  0  1  0            999 V2000
    3.2448    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    3.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    1.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    1.3649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5397    1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    2.9470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3376    2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0550    3.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0019    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5509    2.1583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5295    3.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    4.3306    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3133    4.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    3.5654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0573    2.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    0.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    1.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    3.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    2.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  1  0  0  0
 17  1  1  6  0  0  0
 17  6  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18  2  1  1  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  6  0  0  0
 19  8  1  6  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25 10  1  0  0  0  0
 20 25  1  6  0  0  0
 11 26  1  6  0  0  0
 27 12  1  0  0  0  0
 13 28  1  6  0  0  0
 29 14  1  0  0  0  0
M  CHG  2  22  -1  24  -1
M  END
> <DATABASE_ID>
FDB030273

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12C[C@@]3(C[C@]11CO1)C([H])(CC2)[C@]1(C)CCC[C@@](C)(C([O-])=O)C1([H])[C@]3([H])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-17-6-3-7-18(2,16(23)24)14(17)13(15(21)22)19-8-11(4-5-12(17)19)20(9-19)10-25-20/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t11-,12?,13-,14?,17+,18-,19-,20+/m1/s1

> <INCHI_KEY>
HURSLIFUDKOZCY-OSBQAZNLSA-L

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.424

> <EXACT_MASS>
346.179121097

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.10009709988631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'R,8'S,12'R)-4',8'-dimethylspiro[oxirane-2,13'-tetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane]-2',4'-dicarboxylate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.7332388043333333

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.723470588269233

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.050219177336331

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204690179149989

> <JCHEM_POLAR_SURFACE_AREA>
92.78999999999999

> <JCHEM_REFRACTIVITY>
110.61489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'R,8'S,12'R)-4',8'-dimethylspiro[oxirane-2,13'-tetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane]-2',4'-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030273

> <GENERIC_NAME>
16α, 17-epoxy gibberellin A12

$$$$