Mrv2104 12022215502D          

 24 25  0  0  1  0            999 V2000
    1.2892    1.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    1.6157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4493    0.7953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1167    0.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -1.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -2.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    0.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    0.9446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8855    1.7651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5529    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    2.1007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0456    2.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    1.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
  3 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 17 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001194

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O9/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/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b5-4+/t10-,11+,12-,13+,15-/m1/s1

> <INCHI_KEY>
XPCHMFOWDFTFNV-YUVZFBOJSA-N

> <FORMULA>
C15H16O9

> <MOLECULAR_WEIGHT>
340.284

> <EXACT_MASS>
340.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9996030459492495

> <JCHEM_AVERAGE_POLARIZABILITY>
31.510027084118946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.11527261699999967

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.693590641946733

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0821208232742134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267632271237

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
77.05260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$