p-Coumaroylquinic acid
  Mrv2104 06072104242D          

 24 25  0  0  1  0            999 V2000
    4.6890   -7.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -6.8322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4035   -6.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035   -5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -5.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857   -4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -4.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553   -4.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -5.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2601   -5.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -6.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -6.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -6.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -5.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -6.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -6.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -6.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -6.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -6.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -7.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -8.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -8.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -7.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  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
 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
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000598

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1CC(O)(C[C@H](O)C1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14?,16?/m0/s1

> <INCHI_KEY>
XWRHBGVVCOSNKO-KOLZQLRYSA-N

> <FORMULA>
C16H18O8

> <MOLECULAR_WEIGHT>
338.312

> <EXACT_MASS>
338.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0037272067058354

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55472231279364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.03503556366666648

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398542859945499

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.401442035671778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2461604273068594

> <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998

> <JCHEM_REFRACTIVITY>
81.25380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$