Mrv2104 03112208592D          

 12 12  0  0  1  0            999 V2000
    0.0000    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  1  0  0  0
  9 12  1  1  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002330

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

> <INCHI_KEY>
JXOHGGNKMLTUBP-HSUXUTPPSA-N

> <FORMULA>
C7H10O5

> <MOLECULAR_WEIGHT>
174.152

> <EXACT_MASS>
174.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991864366704504

> <JCHEM_AVERAGE_POLARIZABILITY>
16.005040408136242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-1.640074077

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.023680888498797

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.911274828419261

> <JCHEM_PKA_STRONGEST_BASIC>
-3.224778959977734

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
38.9603

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-shikimate

> <JCHEM_VEBER_RULE>
0

$$$$