Mrv0541 05061304522D          

 26 27  0  0  0  0            999 V2000
    4.4698   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -1.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  4  1  0  0  0  0
 23  9  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 15  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023421

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(C)=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O11/c1-5-10(19)14(6(2)24-5)26-15-13(22)12(21)11(20)7(25-15)4-23-9(18)3-8(16)17/h5,7,11-13,15,20-22H,3-4H2,1-2H3,(H,16,17)

> <INCHI_KEY>
QJYOBEMAMLWZTF-UHFFFAOYSA-N

> <FORMULA>
C15H20O11

> <MOLECULAR_WEIGHT>
376.3127

> <EXACT_MASS>
376.100561482

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7190930342701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({6-[(2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-1.759018209666666

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
8.1435403656899

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4860207636334914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030698443074

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999995

> <JCHEM_REFRACTIVITY>
81.20160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({6-[(2,5-dimethyl-4-oxo-5H-furan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Furaneol 4-(6-malonylglucoside)

$$$$