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
    1.5539    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    2.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    2.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    2.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    3.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    2.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    2.0800    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
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001916

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(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>
BSOMSDFTZKNUHY-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>
-2.001247854223084

> <JCHEM_AVERAGE_POLARIZABILITY>
32.404161214709006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-0.41883793866666624

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.487326086632896

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8794562240175425

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279771414696

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
79.03349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$