Mrv2104 03172308532D          

 28 30  0  0  0  0            999 V2000
    2.1875    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    1.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    1.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5691    1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    2.0071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2014    1.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    2.0071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9159    2.8321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2015    3.2447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4869    2.8321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6305    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6305    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    4.0697    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 13 15  2  0  0  0  0
  8 16  1  0  0  0  0
 17  7  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 23  1  1  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 20 26  1  6  0  0  0
 21 28  1  1  0  0  0
 22 27  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002787

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H22O10/c1-25-10-4-2-8(6-9-3-5-12(19)26-9)7-11(10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9-,13+,14+,15-,16+,18-/s2

> <INCHI_KEY>
VZGJAVFCUBLIJF-HWVIEXMXNA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.364

> <EXACT_MASS>
398.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998395045137433

> <JCHEM_AVERAGE_POLARIZABILITY>
38.24329610159492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenoxy)oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.18657744466666562

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21668995726716

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.22358172581818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976934126

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
89.80179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$