Mrv1652308141918272D          

 23 24  0  0  1  0            999 V2000
   10.1530   -6.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8675   -5.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5819   -6.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2964   -5.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0109   -6.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1530   -6.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2964   -4.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0108   -4.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7253   -4.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7253   -5.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4398   -4.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097   -7.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0097   -8.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952   -6.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -7.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952   -6.1055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7242   -6.1055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4386   -5.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4386   -7.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097   -5.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242   -6.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -5.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -6.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  6  2  0  0  0  0
  5 10  2  0  0  0  0
  5  4  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 16 14  1  0  0  0  0
 16 20  1  0  0  0  0
 14 12  1  0  0  0  0
 20 17  1  0  0  0  0
 12 21  1  0  0  0  0
 17 21  1  0  0  0  0
 12 13  1  1  0  0  0
 14 15  1  6  0  0  0
 16 22  1  1  0  0  0
 17 18  1  1  0  0  0
 21 19  1  6  0  0  0
 22 23  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024074

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1

> <INCHI_KEY>
DSNCQKUYZOSARM-QVLXMGEUSA-N

> <FORMULA>
C15H18O8

> <MOLECULAR_WEIGHT>
326.2986

> <EXACT_MASS>
326.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.26135160955537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.20221382166666652

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19635517909541

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397567602150882

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
77.472

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-coumaroyl-D-glucose

> <JCHEM_VEBER_RULE>
0

> <NAME>
trans-p-Coumaroyl beta-D-glucopyranoside

> <CAS>
13080-39-2

$$$$