Mrv0541 05061308112D          

 25 27  0  0  0  0            999 V2000
    6.1721    6.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    6.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    6.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    5.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    4.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    4.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    3.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    4.3885    0.0000 O   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  6  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 19  5  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24  9  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013603

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(/C)C(=O)OC1CCC(C)C2(C)CC3(C(O)C12)C(=C)COC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-6-11(2)17(22)25-14-8-7-12(3)19(5)10-20(16(21)15(14)19)13(4)9-24-18(20)23/h6,12,14-16,21H,4,7-10H2,1-3,5H3/b11-6+

> <INCHI_KEY>
KVPXGWXTEOVUGO-IZZDOVSWSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.4333

> <EXACT_MASS>
348.193674006

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29023614584379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-4-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.0706779926666665

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.064680713089952

> <JCHEM_PKA_STRONGEST_BASIC>
-3.207908656094454

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
93.31519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxo-hexahydro-1H-spiro[indene-2,3'-oxolane]-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013603

> <GENERIC_NAME>
Bakkenolide C

$$$$