Mrv0541 05061307212D          

 34 36  0  0  0  0            999 V2000
    3.5564   -7.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -7.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -6.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -8.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -7.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -8.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -6.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -9.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -7.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -9.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275   -6.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -1.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0632   -1.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -4.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
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 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 20  6  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
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 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
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 27 16  1  0  0  0  0
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 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32  5  1  0  0  0  0
 32 17  1  0  0  0  0
 33  6  1  0  0  0  0
 33 18  1  0  0  0  0
 34 13  1  0  0  0  0
 34 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027935

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2

> <INCHI_KEY>
FEPAFOYQTIEEIS-UHFFFAOYSA-N

> <FORMULA>
C20H20O14

> <MOLECULAR_WEIGHT>
484.3644

> <EXACT_MASS>
484.085305348

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.033504983419405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.10067019300000002

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.40712854892562

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.806346578154

> <JCHEM_PKA_STRONGEST_BASIC>
-4.404458430808673

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999995

> <JCHEM_REFRACTIVITY>
107.67219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hamamelitannin

> <CAS>
469-32-9

$$$$