Mrv2104 06072104342D          

 25 26  0  0  0  0            999 V2000
    1.3701   -0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   -0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    1.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -2.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -1.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    1.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    1.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    0.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221    1.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  4 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001917

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(OC2=C(O)C=C(\C=C\C(O)=O)C=C2)OC(C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+

> <INCHI_KEY>
LTGOIJNQWZWJRF-DUXPYHPUNA-N

> <FORMULA>
C15H16O10

> <MOLECULAR_WEIGHT>
356.283

> <EXACT_MASS>
356.074346715

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0017514581725457

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75750715155466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
-0.41883793866666624

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4805314485220893

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8539449014272864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827975281513

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
79.03349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$