Mrv0541 02241212162D          

 24 25  0  0  0  0            999 V2000
    2.7031    4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320    2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0127    4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    3.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5837    4.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5837    5.1268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8693    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    5.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 17 11  1  6  0  0  0
 16 20  1  6  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 14 24  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM024078

> <DATABASE_NAME>
chemdb

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

> <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+/m1/s1

> <INCHI_KEY>
XWRHBGVVCOSNKO-OTCYKTEZSA-N

> <FORMULA>
C16H18O8

> <MOLECULAR_WEIGHT>
338.3093

> <EXACT_MASS>
338.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.72516468480737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4S,5R)-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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398542859945499

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.401442035671778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246160427306859

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
81.25379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-p-coumaroylquinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-O-p-Coumaroylquinic acid

> <CAS>
53539-37-0

$$$$