Mrv1533007131514082D          

 28 33  0  0  1  0            999 V2000
    2.6075   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    1.1601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4550    1.0713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3328   -0.2786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5695    0.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4870   -1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -0.7451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9322    0.3224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3899    0.3412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6558    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -1.6278    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9496   -0.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8659    1.5087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    1.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916    0.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  1  1  0  0  0
 16  1  1  1  0  0  0
 16  5  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  6  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23  9  1  0  0  0  0
 18 23  1  6  0  0  0
 24 15  1  0  0  0  0
 24 19  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
M  CHG  1  21  -1
M  END
> <DATABASE_ID>
FDB030275

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12C[C@@]3(C[C@]11CO1)[C@@]([H])(CC2)C12CCC[C@](C)(C(=O)O1)[C@@]2([H])[C@]3([H])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-16-5-2-6-19(24-15(16)22)11-4-3-10-7-17(11,8-18(10)9-23-18)12(13(16)19)14(20)21/h10-13H,2-9H2,1H3,(H,20,21)/p-1/t10-,11-,12-,13-,16+,17-,18+,19?/m1/s1

> <INCHI_KEY>
PXYCXLNQKAEBRB-XAGBHBTISA-M

> <FORMULA>
C19H23O5

> <MOLECULAR_WEIGHT>
331.389

> <EXACT_MASS>
331.155097421

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.30331540888692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,2'R,5'R,8'R,9'S,10'R,11'S)-11'-methyl-16'-oxo-15'-oxaspiro[oxirane-2,6'-pentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane]-9'-carboxylate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.9383630439999993

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.225505659842585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204175914594416

> <JCHEM_POLAR_SURFACE_AREA>
78.96

> <JCHEM_REFRACTIVITY>
93.33859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2'R,5'R,8'R,9'S,10'R,11'S)-11'-methyl-16'-oxo-15'-oxaspiro[oxirane-2,6'-pentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane]-9'-carboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030275

> <GENERIC_NAME>
16α, 17-epoxy gibberellin A9

$$$$