Mrv0541 02241218202D          

 21 22  0  0  0  0            999 V2000
   -1.0720   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011795

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2

> <INCHI_KEY>
ILRCGYURZSFMEG-UHFFFAOYSA-N

> <FORMULA>
C14H20O7

> <MOLECULAR_WEIGHT>
300.3044

> <EXACT_MASS>
300.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.310019858772357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-0.5798437136666671

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214772191222135

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.19801883294772

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411880946

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
72.02310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011795

> <GENERIC_NAME>
Salidroside

$$$$