Mrv1652307301920062D          

 32 33  0  0  1  0            999 V2000
    4.2950   -2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0314   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683    0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    2.5492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7991    0.4033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3273    1.8999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3201    1.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    3.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    2.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055   -1.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    1.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    3.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    1.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    1.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    1.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    0.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  2  0  0  0  0
 15  8  1  1  0  0  0
 15 13  1  0  0  0  0
 16  9  1  6  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 15 21  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
 16 24  1  0  0  0  0
 24 19  1  0  0  0  0
 17 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28 10  1  0  0  0  0
 15 29  1  6  0  0  0
 16 30  1  1  0  0  0
 17 31  1  1  0  0  0
 18 32  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB015622

> <DATABASE_NAME>
foodb

> <SMILES>
[H]\C(C)=C(/C)C(=O)O[C@@]1([H])C\C(C)=C([H])\C[C@]([H])(O)\C(C)=C([H])/[C@@]2([H])OC(=O)C(=C)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1

> <INCHI_KEY>
QFINJHBXXJQKPB-YVRWQVCISA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.48333663037475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,4S,9S,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
3.4531310143333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.554788584696674

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9935354730536687

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
96.86239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nobilin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015622

> <GENERIC_NAME>
Nobilin

$$$$