Mrv2104 03222311002D          

 28 29  0  0  0  0            999 V2000
    2.1433   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -2.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.3280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7143    1.3280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    0.5030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.3216    0.0000 O   0  0  0  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  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 13  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 16 18  1  1  0  0  0
 13 21  1  6  0  0  0
 14 20  1  1  0  0  0
 15 19  1  6  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002845

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1[C@H](O)C(OC2=CC(CC(O)=O)=CC=C2OS(O)(=O)=O)O[C@H]([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H16O13S/c15-8(16)4-5-1-2-6(27-28(22,23)24)7(3-5)25-14-11(19)9(17)10(18)12(26-14)13(20)21/h1-3,9-12,14,17-19H,4H2,(H,15,16)(H,20,21)(H,22,23,24)/t9-,10-,11+,12-,14?/s2

> <INCHI_KEY>
GJZKUQYIJJLDOB-XALMADRXNA-N

> <FORMULA>
C14H16O13S

> <MOLECULAR_WEIGHT>
424.33

> <EXACT_MASS>
424.031161749

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.999807778782312

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11889950334804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-[5-(carboxymethyl)-2-(sulfooxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-3.4221008670749717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.675477827807381

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2330092756095006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279825106636

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
83.33099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-6-[5-(carboxymethyl)-2-(sulfooxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$