Structure #1
  Mrv1652309042000372D          

 24 25  0  0  1  0            999 V2000
   -0.3134   -5.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3211   -4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -3.9230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1077   -4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -5.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4049   -5.5730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9138   -3.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -2.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -3.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -6.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -5.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -5.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -5.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -6.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -7.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -8.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -8.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -9.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -9.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538  -10.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -9.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -8.4736    0.0000 C   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
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  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  9  2  0  0  0  0
  6 11  1  6  0  0  0
  5 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000240

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(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)/b6-3+/t11-,12-,14+,16-/m1/s1

> <INCHI_KEY>
BMRSEYFENKXDIS-QHAYPTCMSA-N

> <FORMULA>
C16H18O8

> <MOLECULAR_WEIGHT>
338.3093

> <EXACT_MASS>
338.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23210157339521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.03503556366666648

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.3985010684776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.359492048541407

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
81.25380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000240

> <GENERIC_NAME>
p-Coumaroylquinic acid

$$$$