Mrv2104 03062311102D          

 28 29  0  0  1  0            999 V2000
    2.5263    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    4.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    4.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    4.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    2.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    3.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    3.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    4.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    2.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    1.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    3.2821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4749    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    3.2821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3315    2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7604    2.4571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0460    2.0446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 23 11  1  6  0  0  0
 25 12  1  6  0  0  0
 26 13  1  1  0  0  0
 27 14  1  1  0  0  0
 28 15  1  6  0  0  0
 23 16  1  0  0  0  0
 25 16  1  0  0  0  0
 23 17  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 26 23  1  0  0  0  0
 25 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 27  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002391

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
CPHMFZSEPDNJAZ-BYNIDDHOSA-N

> <FORMULA>
C14H18O9

> <MOLECULAR_WEIGHT>
330.289

> <EXACT_MASS>
330.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003723123733392321

> <JCHEM_AVERAGE_POLARIZABILITY>
30.82111474512751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.0603669449999993

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.027594322920764

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.172003877058046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4113897508989384

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
73.60249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$