Mrv0541 05061307012D          

 27 29  0  0  0  0            999 V2000
    4.4189    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    3.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    3.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    2.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  2  0  0  0  0
 25  2  1  0  0  0  0
 25 15  1  0  0  0  0
 26  8  1  0  0  0  0
 26 10  1  0  0  0  0
 27  9  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011276

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C(C=C1)C1(COC(C)=O)COC2=CC(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-10(20)26-8-19(11-3-4-15(25-2)13(22)5-11)9-27-16-7-12(21)6-14(23)17(16)18(19)24/h3-7,21-23H,8-9H2,1-2H3

> <INCHI_KEY>
IOLHWMMZYCBLRD-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62588972200109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl acetate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.286355403999999

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.776958699771734

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.881450595639615

> <JCHEM_PKA_STRONGEST_BASIC>
-3.867857598962945

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
93.56689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2H-1-benzopyran-3-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011276

> <GENERIC_NAME>
Comosin

$$$$