Mrv2104 03222309422D          

 35 37  0  0  0  0            999 V2000
    2.1433   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    1.5669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5495    1.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    0.8004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1748   -0.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5935    1.2851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4211   -0.3556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3349   -1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    0.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -0.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    2.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -1.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -1.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    0.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    1.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917    4.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    4.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    3.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917    3.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    2.7820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8350    1.9570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1206    3.1945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8351    2.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 13  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  1  0  0  0
 14 20  1  1  0  0  0
 15 21  1  6  0  0  0
 16 22  1  6  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 26  1  1  0  0  0
 26  5  1  0  0  0  0
 19 16  1  0  0  0  0
 25 19  1  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 34 29  1  6  0  0  0
 35 30  1  1  0  0  0
 32 31  1  1  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 27  8  1  0  0  0  0
 12 31  2  0  0  0  0
  8 33  1  0  0  0  0
 33  9  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002810

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1O[C@@H](OC2=C(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)C=CC(=C2)C(O)=O)[C@H]([C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C19H22O16/c20-8-7(15(27)28)18(35-17(31)11(8)23)33-6-3-4(14(25)26)1-2-5(6)32-19-12(24)9(21)10(22)13(34-19)16(29)30/h1-3,7-13,17-24,31H,(H,25,26)(H,27,28)(H,29,30)/t7-,8+,9-,10-,11-,12+,13-,17-,18-,19+/s2

> <INCHI_KEY>
CJYABQNRYSELDR-IKUFASMCNA-N

> <FORMULA>
C19H22O16

> <MOLECULAR_WEIGHT>
506.369

> <EXACT_MASS>
506.090784628

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9986852623699325

> <JCHEM_AVERAGE_POLARIZABILITY>
44.01039762374471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-(4-carboxy-2-{[(2R,3S,4S,5R,6R)-3-carboxy-4,5,6-trihydroxyoxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-2.628404447333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.233774477154817

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6151623478978423

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9252233511435386

> <JCHEM_POLAR_SURFACE_AREA>
270.19999999999993

> <JCHEM_REFRACTIVITY>
101.37799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-(4-carboxy-2-{[(2R,3S,4S,5R,6R)-3-carboxy-4,5,6-trihydroxyoxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$