Mrv0541 02241221532D          

 33 36  0  0  1  0            999 V2000
    2.1080  -13.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183  -13.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942  -13.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114  -14.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287  -13.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907  -14.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149  -15.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011  -15.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356  -13.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2287  -14.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1011  -15.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597  -13.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736  -13.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631  -12.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943  -13.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874  -12.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012  -12.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219  -12.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817  -13.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050  -13.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403  -15.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345  -16.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172  -16.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462  -16.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403  -17.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519  -17.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692  -17.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749  -16.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633  -16.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808  -17.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923  -16.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461  -18.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959  -11.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
  3 19  1  0  0  0  0
 15 20  1  0  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034729

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1

> <INCHI_KEY>
WMBWREPUVVBILR-GHTZIAJQSA-N

> <FORMULA>
C22H18O11

> <MOLECULAR_WEIGHT>
458.3717

> <EXACT_MASS>
458.084911418

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.868705283336034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.0761455773333326

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.719241714639647

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.992993558286566

> <JCHEM_PKA_STRONGEST_BASIC>
-5.423934990004846

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
111.74529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gallocatechin 3-O-gallate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gallocatechin 3-gallate

> <CAS>
5127-64-0

$$$$