Mrv0541 02241218352D          

 32 36  0  0  0  0            999 V2000
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    1.0711   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3565   -2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027822

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O12/c1-4-11(22)14(25)15(26)20(29-4)30-8-3-6-10-9-5(18(27)32-17(10)13(8)24)2-7(21)12(23)16(9)31-19(6)28/h2-4,11,14-15,20-26H,1H3

> <INCHI_KEY>
NLOYJHDXNPMFKW-UHFFFAOYSA-N

> <FORMULA>
C20H16O12

> <MOLECULAR_WEIGHT>
448.3338

> <EXACT_MASS>
448.064175976

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.995929584278024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,13,14-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.0947642913333337

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.58075294879775

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.829439061863225

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003788986294

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
101.20830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,13,14-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ellagic acid 2-rhamnoside

> <CAS>
211371-02-7

$$$$