Mrv0541 02241200502D          

 15 15  0  0  1  0            999 V2000
   17.7362   -4.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3072   -4.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7362   -7.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1651   -6.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3072   -6.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1651   -3.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8797   -5.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7362   -6.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4506   -5.8535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0217   -5.8535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4506   -5.0284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0217   -5.0284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1651   -4.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3072   -3.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5927   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12  2  1  6  0  0  0
  2 14  1  0  0  0  0
  8  3  1  6  0  0  0
  9  4  1  1  0  0  0
 10  5  1  1  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB027477

> <DATABASE_NAME>
foodb

> <SMILES>
CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1

> <INCHI_KEY>
IWJBVMJWSPZNJH-UQGZVRACSA-N

> <FORMULA>
C8H14O7

> <MOLECULAR_WEIGHT>
222.1926

> <EXACT_MASS>
222.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
20.601965481711993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.6123302216666664

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.228058890962272

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.452544834772202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864918310009926

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
45.290600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027477

> <GENERIC_NAME>
Ethyl glucuronide

$$$$