Mrv1652309272007332D          

 41 46  0  0  0  0            999 V2000
 2497.7431 2498.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3165 2498.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2494.8899 2501.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3129 2502.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4699 2496.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6110 2501.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.0398 2500.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6166 2499.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0433 2496.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7424 2501.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7424 2499.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4569 2500.0030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.4569 2500.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4693 2499.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4693 2497.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1837 2497.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1837 2498.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0306 2500.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3163 2501.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.6019 2500.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.6018 2500.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3162 2499.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0306 2500.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5987 2502.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8843 2502.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1697 2502.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1697 2501.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8842 2500.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5987 2501.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7576 2498.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0432 2499.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3286 2498.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3286 2497.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0431 2497.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7576 2497.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.3254 2499.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6110 2500.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8964 2499.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8964 2499.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6109 2498.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.3254 2499.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  1 11  2  0  0  0  0
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 17 39  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093560

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=C(C=C1)[C@@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@H]1C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m1/s1

> <INCHI_KEY>
GFWPWSNIXRDQJC-PXJZQJOASA-N

> <FORMULA>
C30H20O11

> <MOLECULAR_WEIGHT>
556.479

> <EXACT_MASS>
556.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
54.53443711852249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.941776297333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.635727686903472

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.29573316961072

> <JCHEM_PKA_STRONGEST_BASIC>
-5.065689088651749

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
144.79609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morelloflavone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093560

> <GENERIC_NAME>
Morelloflavone

$$$$