Mrv2104 02212412092D          

 24 25  0  0  1  0            999 V2000
   -3.4969    0.8043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1890    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -0.3661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4745   -0.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7600   -0.3661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7600    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    1.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890    2.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    2.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035   -0.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -1.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456   -0.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    0.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
  1 18  1  6  0  0  0
  3 16  1  6  0  0  0
  4 17  1  6  0  0  0
  5 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22  8  1  0  0  0  0
 20 23  2  0  0  0  0
 12 24  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002460

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c17-10-3-1-2-9(6-10)4-5-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b5-4+/t11-,12-,14-,16+/m1/s1

> <INCHI_KEY>
SQGGFUJWLVAPFS-PZXRGUMJSA-N

> <FORMULA>
C16H18O8

> <MOLECULAR_WEIGHT>
338.312

> <EXACT_MASS>
338.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002136643039714709

> <JCHEM_AVERAGE_POLARIZABILITY>
32.4393051645085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <JCHEM_LOGP>
0.03503556366666648

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.39722857297822

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3406302943561035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318239809154075

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
81.2538

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$