Mrv2104 09152309362D          

 26 27  0  0  0  0            999 V2000
    2.3639    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363   -2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    5.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    5.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    3.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 15 25  1  0  0  0  0
  5  6  1  0  0  0  0
  7 13  1  0  0  0  0
  5  7  2  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001434

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+

> <INCHI_KEY>
SHJZLGVIOYFHCB-HWKANZRONA-N

> <FORMULA>
C16H18O10

> <MOLECULAR_WEIGHT>
370.31

> <EXACT_MASS>
370.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9997019738293307

> <JCHEM_AVERAGE_POLARIZABILITY>
34.49957489230353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.2729438826666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5737545292193724

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9635199298539097

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827977923865

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
83.51580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$