Mrv1533004251503482D          

 26 27  0  0  0  0            999 V2000
   -4.5926    1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -3.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -3.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    0.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    0.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   -1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -0.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071    0.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025961

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(C=CC(=O)OC(=O)C2(O)CC(O)C(O)C(O)C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-16(23)17(24)7-11(19)15(22)12(20)8-17/h2-6,11-12,15,18-20,22,24H,7-8H2,1H3

> <INCHI_KEY>
MOKUYUICRPXHER-UHFFFAOYSA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.338

> <EXACT_MASS>
368.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61157837818828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.652934816333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.10123252396582

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.863915231912367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2311208796397777

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
88.0038

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Feruloylquinic acid

$$$$