Mrv0541 02241212182D          

 21 22  0  0  0  0            999 V2000
   -0.9215   -0.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -1.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2070   -1.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5074   -1.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5074   -0.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2071    0.0295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2219    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -1.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  6 21  1  1  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024020

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O7/c15-6-10-11(17)12(18)13(19)14(21-10)20-7-9(16)8-4-2-1-3-5-8/h1-5,10-15,17-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
CJQCIXJPXYAJCU-RKQHYHRCSA-N

> <FORMULA>
C14H18O7

> <MOLECULAR_WEIGHT>
298.2885

> <EXACT_MASS>
298.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.024329719164065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethan-1-one

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-1.057190357

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199964843610545

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210334466610613

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835675638803

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
70.5763

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chakanoside I

> <CAS>
1075184-15-4

$$$$