Mrv1652306222023522D          

 25 29  0  0  0  0            999 V2000
   -0.5597    1.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817    1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    2.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    2.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    3.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    3.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    3.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    2.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 10  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013665

> <DATABASE_NAME>
foodb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)COC2=O)C(=C)C5

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)

> <INCHI_KEY>
QYXZQZMPZUEEML-UHFFFAOYSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.4174

> <EXACT_MASS>
346.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.41257913743961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.7388955136666668

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.453688979918734

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.338564592859646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0384102199234064

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.80049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013665

> <GENERIC_NAME>
Gibberellin A37

$$$$