Mrv2104 03062315212D          

 29 30  0  0  0  0            999 V2000
   -0.4426    2.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    2.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    3.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -1.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    5.0923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5860    4.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5860    3.8548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8715    3.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    3.8548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1571    4.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1569    3.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    5.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    5.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    5.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    4.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    4.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    5.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342    4.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    3.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    2.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 18 17  1  0  0  0  0
 17  8  1  6  0  0  0
 17 19  1  1  0  0  0
 15 23  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 20  1  0  0  0  0
 14 22  1  1  0  0  0
 13 26  1  0  0  0  0
 18 25  1  6  0  0  0
 13 21  1  1  0  0  0
 14 27  1  6  0  0  0
 23 29  2  0  0  0  0
 23 28  1  0  0  0  0
 15 24  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002672

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(OC2=C(OC)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1/C15H20O9/c1-22-9-6-7(4-5-16)2-3-8(9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-3,6,10-13,15-19H,4-5H2,1H3,(H,20,21)/t10-,11-,12+,13-,15+/s2

> <INCHI_KEY>
FPHRLHBSOJUFOE-XIPBYXJENA-N

> <FORMULA>
C15H20O9

> <MOLECULAR_WEIGHT>
344.316

> <EXACT_MASS>
344.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0036933820136636126

> <JCHEM_AVERAGE_POLARIZABILITY>
33.15620587672106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.9144728889999998

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21659593811656

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1657528720000454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.413744148131091

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
78.0848

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$