3-p-Coumaroylquinic acid
  Mrv2104 06072104232D          

 24 25  0  0  1  0            999 V2000
    5.0653   -4.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -4.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   -5.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   -6.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923   -5.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -6.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509   -6.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   -6.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -6.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -6.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -6.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -6.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -7.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -7.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -6.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -5.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   -4.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -6.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744   -7.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   -7.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  7 20  1  0  0  0  0
  2 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 21  1  0  0  0  0
  7  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000534

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O)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+

> <INCHI_KEY>
BMRSEYFENKXDIS-ZZXKWVIFSA-N

> <FORMULA>
C16H18O8

> <MOLECULAR_WEIGHT>
338.312

> <EXACT_MASS>
338.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0037513042737556

> <JCHEM_AVERAGE_POLARIZABILITY>
32.379497539237406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.3985010684776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.359492048541407

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318239809154075

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
81.25379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$