Mrv0541 05061308222D          

 30 32  0  0  0  0            999 V2000
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   -2.2262   -8.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -9.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -9.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
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 10  5  1  0  0  0  0
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 13 12  1  0  0  0  0
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 30 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029228

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1(O)COC(OCC2OC(OC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O12/c19-6-18(26)7-28-17(14(18)24)27-5-10-11(21)12(22)13(23)16(29-10)30-15(25)8-1-3-9(20)4-2-8/h1-4,10-14,16-17,19-24,26H,5-7H2

> <INCHI_KEY>
QDXPYWCJJZAQEN-UHFFFAOYSA-N

> <FORMULA>
C18H24O12

> <MOLECULAR_WEIGHT>
432.376

> <EXACT_MASS>
432.126776232

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
41.30645098504355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-2.017303751

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.700521877639698

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.4688742562629

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
94.39649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Apiosylglucosyl 4-hydroxybenzoate

> <CAS>
223261-31-2

$$$$