Mrv2104 03222309192D          

 22 23  0  0  0  0            999 V2000
    2.5015    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7579    1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    2.6488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0633    2.5626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3990    1.8090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9140    1.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2193    1.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    0.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482    3.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    3.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    4.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    3.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 14 19  1  6  0  0  0
 16 18  1  6  0  0  0
 13 20  1  1  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
 15 17  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002817

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-2-5(4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/s2

> <INCHI_KEY>
ZXNABXFYKZWAPQ-IUAKQBCBNA-N

> <FORMULA>
C13H14O9

> <MOLECULAR_WEIGHT>
314.246

> <EXACT_MASS>
314.063782031

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9992582207420588

> <JCHEM_AVERAGE_POLARIZABILITY>
28.285926679587707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-(3-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.6205301529999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.879720299577362

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8677057008367863

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267632887375

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
67.3069

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-(3-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$