Mrv2104 03222311052D          

 23 24  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
   -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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.5033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5722    1.3284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8577    1.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1432    1.3284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1432    0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.5659    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
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 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
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 23  2  0  0  0  0
 18 22  1  0  0  0  0
 14 20  1  1  0  0  0
 15 19  1  6  0  0  0
 13 21  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002848

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C14H16O9/c15-8(16)5-6-1-3-7(4-2-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/s2

> <INCHI_KEY>
DPTGYOOHBJLCOL-XALMADRXNA-N

> <FORMULA>
C14H16O9

> <MOLECULAR_WEIGHT>
328.273

> <EXACT_MASS>
328.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9994702315516082

> <JCHEM_AVERAGE_POLARIZABILITY>
30.286157674899748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.6403647716666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.769644203975092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.088598510943469

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613770613

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
71.3583

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$