Mrv0541 05061311212D          

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   -0.7763   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -3.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -4.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -4.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -1.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6526   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033047

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(O)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O12/c13-1-2-8(5(16)6(17)11(21)22-2)23-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)

> <INCHI_KEY>
KJBWXIYXECDDOT-UHFFFAOYSA-N

> <FORMULA>
C12H20O12

> <MOLECULAR_WEIGHT>
356.28

> <EXACT_MASS>
356.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
31.69316077205073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-4.383100325666667

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.256431706351648

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2101111964566162

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6853223848203465

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
68.2041

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-O-alpha-D-Galactopyranuronosyl-D-galactose

> <CAS>
5887-86-5

$$$$