Mrv0541 05061310582D          

 34 36  0  0  0  0            999 V2000
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   -3.2402    1.4123    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
   -2.4197    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    0.7448    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
   -3.3895   -0.0088    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
   -0.8111    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
   -0.6294    2.5747    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
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   -0.2169    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8745   -0.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 12  9  1  0  0  0  0
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 34 18  1  0  0  0  0
 34 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039284

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

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

> <INCHI_KEY>
VQNOKSMTUKSLMO-UHFFFAOYSA-N

> <FORMULA>
C19H26O15

> <MOLECULAR_WEIGHT>
494.4007

> <EXACT_MASS>
494.127170162

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
44.78114976092608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-2.94423108

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.183626187623345

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103036868379565

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4558459877293464

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
104.5388

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0039284

> <GENERIC_NAME>
4'-O-Galloylsucrose

> <SYNONYMS>
4'-O-Galloylsucrose

$$$$