3-Sinapoylquinic acid
  Mrv2104 06072104232D          

 28 29  0  0  1  0            999 V2000
    1.5690   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -4.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -5.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -6.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -6.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -5.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -6.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -4.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -6.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -7.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -7.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  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  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  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  2  0  0  0  0
 13 22  1  0  0  0  0
 23  7  1  0  0  0  0
 23  1  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000562

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25,17(23)24)7-10(19)15(13)21/h3-6,10,13,15,19,21-22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+

> <INCHI_KEY>
DTJWTKVKHOJHJK-ONEGZZNKSA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.364

> <EXACT_MASS>
398.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0049186887426114

> <JCHEM_AVERAGE_POLARIZABILITY>
38.39254548732613

> <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-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.28030696766666713

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.288647342456347

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302686545538691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318239809154075

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
94.18019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$