Mrv0541 05061309332D          

 36 40  0  0  0  0            999 V2000
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   -1.6500   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0625   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8875   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
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 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016068

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3OC(C)=O)C(=O)OC1=C24

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O13/c1-6-14(27)15(28)20(33-7(2)24)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3

> <INCHI_KEY>
XOBMJVRDRZBSBR-UHFFFAOYSA-N

> <FORMULA>
C23H20O13

> <MOLECULAR_WEIGHT>
504.3971

> <EXACT_MASS>
504.090390726

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.198504207456466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
0.3817837576666659

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.4983040816862925

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.802129143977902

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612922563839045

> <JCHEM_POLAR_SURFACE_AREA>
187.50999999999993

> <JCHEM_REFRACTIVITY>
114.84209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016068

> <GENERIC_NAME>
3-Methylellagic acid 8-(2-acetylrhamnoside)

$$$$