Mrv1652304062013122D          

 26 27  0  0  0  0            999 V2000
   -0.2062    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3509   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3509   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6365   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9220   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0654   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0654   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3510   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 20 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  6  0  0  0
 18 24  1  6  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096178

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(CCC(=O)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O9/c18-10(8-9-4-2-1-3-5-9)6-7-11(19)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h1-5,10,12-15,17-18,20-22H,6-8H2,(H,23,24)/t10?,12-,13-,14+,15-,17?/m1/s1

> <INCHI_KEY>
IMTGYVWDOAJQQP-UFZVYEDBSA-N

> <FORMULA>
C17H22O9

> <MOLECULAR_WEIGHT>
370.3512

> <EXACT_MASS>
370.126382302

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.67605954647187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.38981198200000045

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212175192792575

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.192207614505711

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7411221172614155

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
85.13669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096178

> <GENERIC_NAME>
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide

$$$$