Mrv0541 05061304542D          

 23 24  0  0  0  0            999 V2000
    1.3479   -1.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -2.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -3.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -4.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -2.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -4.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -3.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9364   -3.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -4.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -4.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -3.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706   -5.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -5.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -5.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023544

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O11/c1-20-7-5(15)6(16)12(23-9(7)10(17)18)22-8-4(14)3(2-13)21-11(8)19/h3-9,11-16,19H,2H2,1H3,(H,17,18)

> <INCHI_KEY>
YCJXYWPWBLPNQR-UHFFFAOYSA-N

> <FORMULA>
C12H20O11

> <MOLECULAR_WEIGHT>
340.2806

> <EXACT_MASS>
340.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
30.675042318680685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.10963888

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.282166212251182

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.273786699267552

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981146469677439

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
66.9928

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose

> <CAS>
7382-52-7

$$$$