Mrv0541 05061310582D          

 34 36  0  0  0  0            999 V2000
    3.0532    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    3.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    6.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631    3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    4.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    5.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    7.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    1.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    5.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    2.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    4.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    7.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    5.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    5.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    4.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    5.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 18 15  1  0  0  0  0
 19  5  1  0  0  0  0
 19 16  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  2  0  0  0  0
 31  5  1  0  0  0  0
 31 17  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 33 10  1  0  0  0  0
 33 19  1  0  0  0  0
 34 18  1  0  0  0  0
 34 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032616

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O15/c20-3-9-12(25)14(27)15(28)18(32-9)34-19(16(29)13(26)10(4-21)33-19)5-31-17(30)6-1-7(22)11(24)8(23)2-6/h1-2,9-10,12-16,18,20-29H,3-5H2

> <INCHI_KEY>
XPQHIVBLCNQLEF-UHFFFAOYSA-N

> <FORMULA>
C19H26O15

> <MOLECULAR_WEIGHT>
494.4007

> <EXACT_MASS>
494.127170162

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
45.34295418456783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4-dihydroxy-5-(hydroxymethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-2.94423108

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.181861515696099

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.105775678959114

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648380000824676

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
104.5388

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-dihydroxy-5-(hydroxymethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1'-O-Galloylsucrose

> <CAS>
115713-45-6

$$$$