Mrv0541 05061312392D          

 24 27  0  0  0  0            999 V2000
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021335

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1OC)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O8/c1-21-8-4-6-9-10-5(15(19)23-13(9)11(8)18)3-7(17)12(22-2)14(10)24-16(6)20/h3-4,17-18H,1-2H3

> <INCHI_KEY>
SUBZWRYOAOVYOC-UHFFFAOYSA-N

> <FORMULA>
C16H10O8

> <MOLECULAR_WEIGHT>
330.2458

> <EXACT_MASS>
330.037567296

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.421545257806276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.95771053

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.728808000726772

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.178628221241038

> <JCHEM_PKA_STRONGEST_BASIC>
-3.605292823266894

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
79.57220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021335

> <GENERIC_NAME>
2,8-Dimethylellagic acid

$$$$