Mrv0541 02241209092D          

 27 28  0  0  0  0            999 V2000
   -0.7137    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.2375    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  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
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034326

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+

> <INCHI_KEY>
KKLWTTVTWMTNBP-ONEGZZNKSA-N

> <FORMULA>
C17H22O10

> <MOLECULAR_WEIGHT>
386.3506

> <EXACT_MASS>
386.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
37.54146782923897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.7508896863333334

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.199887077962922

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4645079828135703

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092366207709

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
90.11159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4'-O-Glucopyranosylsinapic acid

> <CAS>
117405-52-4

$$$$