Mrv2104 12172321492D          

 21 22  0  0  0  0            999 V2000
   -1.7845   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -0.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    0.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    2.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    3.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    3.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    3.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -0.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    0.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002489

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H16O8/c1-19-6-4-2-3-5-7(6)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)

> <INCHI_KEY>
BVGHUFFNGDIDBF-UHFFFAOYNA-N

> <FORMULA>
C13H16O8

> <MOLECULAR_WEIGHT>
300.263

> <EXACT_MASS>
300.084517475

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.606440402796686e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.901943012666255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(2-methoxyphenoxy)oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.435784326666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216690149780186

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.236548806781817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760515263

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
66.5139

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(2-methoxyphenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$