Mrv1652304062013112D          

 28 29  0  0  0  0            999 V2000
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   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5730   -2.2232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5730   -3.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8586   -3.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.2875   -1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875   -3.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3405   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
  5 28  1  0  0  0  0
 16 14  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0096171

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O11/c18-8(3-7-4-9(19)6-10(20)5-7)1-2-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-6,8,12-15,17-20,22-24H,1-3H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1

> <INCHI_KEY>
COBSRKLPDWFDCG-AHLSELSJSA-N

> <FORMULA>
C17H22O11

> <MOLECULAR_WEIGHT>
402.35

> <EXACT_MASS>
402.116211546

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57229409944743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[5-(3,5-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.996942625333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.30475233028436

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1922072072782965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7551359387988885

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
89.09849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[5-(3,5-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096171

> <GENERIC_NAME>
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide

$$$$