Mrv0541 05061307012D          

 23 26  0  0  0  0            999 V2000
   -0.3247   -2.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504   -2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846   -1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -2.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1303   -1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046   -1.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -3.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -3.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -2.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922   -2.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -0.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
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 11  5  1  0  0  0  0
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 15 14  1  0  0  0  0
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 18  9  1  0  0  0  0
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 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 23  7  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011277

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C2C(CC22COC3=CC(O)=CC(O)=C3C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-22-13-2-8-6-17(10(8)5-11(13)19)7-23-14-4-9(18)3-12(20)15(14)16(17)21/h2-5,18-20H,6-7H2,1H3

> <INCHI_KEY>
UVAGPWQTXXDQIY-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.474511085628308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4',5,7-trihydroxy-3'-methoxy-2,4-dihydrospiro[1-benzopyran-3,7'-bicyclo[4.2.0]octane]-1',3',5'-trien-4-one

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.7311279719999995

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.755755426885637

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.888442295329987

> <JCHEM_PKA_STRONGEST_BASIC>
-3.86683095866064

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
81.27870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4',5,7-trihydroxy-3'-methoxy-2H-spiro[1-benzopyran-3,7'-bicyclo[4.2.0]octane]-1',3',5'-trien-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011277

> <GENERIC_NAME>
Muscomosin

$$$$