Mrv0541 05061312392D          

 27 29  0  0  0  0            999 V2000
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   -0.9636   -1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    1.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    2.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7382    1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9713   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3264   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021361

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C2=CC(=C1OC)C1=C(O)C=CC(CC(O)C(=O)CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-26-20-15-11-13(19(25)21(20)27-2)5-3-4-6-17(23)18(24)10-12-7-8-16(22)14(15)9-12/h7-9,11,18,22,24-25H,3-6,10H2,1-2H3

> <INCHI_KEY>
MZTZAESUYFUQBV-UHFFFAOYSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.4117

> <EXACT_MASS>
372.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.24275163860441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,8,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.433674558333334

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.285746577393352

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.978511750805822

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5292465669665782

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
101.50119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021361

> <GENERIC_NAME>
Hydroxymyricanone

$$$$