Mrv0541 05061307142D          

 19 20  0  0  0  0            999 V2000
    5.6764    3.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    4.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326    4.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    6.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    4.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    5.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    3.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    3.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  1  1  0  0  0  0
 17 10  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  1  0  0  0  0
 19  4  1  0  0  0  0
 19  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027801

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1COC(OCC2OC(=O)C(O)=C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3-5,8,10-15H,1-2H2

> <INCHI_KEY>
CMPVKMSVRPPYHP-UHFFFAOYSA-N

> <FORMULA>
C10H14O9

> <MOLECULAR_WEIGHT>
278.2128

> <EXACT_MASS>
278.063782046

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.999773367857493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-5-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-2.4237246373333337

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.089030567556836

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.445296512705048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580406682811

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
57.52040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-Erythroascorbic acid 1'-a-D-xylopyranoside

> <CAS>
174339-85-6

$$$$