Mrv2104 03222309432D          

 24 25  0  0  0  0            999 V2000
   -0.7143   -0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    3.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -1.0144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1301   -0.6788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2903   -1.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -1.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5512   -0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9576   -2.3198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3788   -2.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -3.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388   -3.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -3.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
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 20 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 20 22  1  1  0  0  0
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 22 24  2  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002802

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/s2

> <INCHI_KEY>
YFLHDBYZUJBQGB-XIPBYXJENA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.3

> <EXACT_MASS>
342.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9992167580596012

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1500939769752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
-0.19579610666666628

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9277076590675413

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2092701481579216

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826762246161

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
75.95929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$