Mrv1652309272007332D          

 22 25  0  0  0  0            999 V2000
10002.5049 9999.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.504910001.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.652710002.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.515010000.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3641 9997.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5150 9998.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.365510000.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6510 9999.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6510 9998.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3655 9998.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0800 9998.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0800 9999.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.652510001.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.938010001.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.938010000.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.367010001.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2264 9999.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2264 9998.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9408 9998.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.077010001.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.791510000.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.791510001.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 22 20  1  0  0  0  0
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  1 21  1  0  0  0  0
 18  6  1  0  0  0  0
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 13  3  2  0  0  0  0
 15 17  2  0  0  0  0
 20 16  2  0  0  0  0
 10  5  2  0  0  0  0
 15  8  1  0  0  0  0
  7 16  1  0  0  0  0
 19  9  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012575

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC2=C3C(OC(=O)C4=CC(O)=C(O)C(OC2=O)=C34)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

> <INCHI_KEY>
AFSDNFLWKVMVRB-UHFFFAOYSA-N

> <FORMULA>
C14H6O8

> <MOLECULAR_WEIGHT>
302.194

> <EXACT_MASS>
302.006267153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.33823800600257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.315922418

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.223512033465745

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.538315807620176

> <JCHEM_PKA_STRONGEST_BASIC>
-4.79589214812241

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
70.60760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012575

> <GENERIC_NAME>
Ellagic acid

$$$$