Mrv0541 05061311212D          

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   -1.3080    4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    3.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093    3.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803    3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659    4.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369    4.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369    2.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033043

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1O

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

> <INCHI_KEY>
BWAUGERKDLCYMO-UHFFFAOYSA-N

> <FORMULA>
C12H20O12

> <MOLECULAR_WEIGHT>
356.28

> <EXACT_MASS>
356.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
31.946714292736523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-4.383100325666667

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.269598034806094

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.178463939647839

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648665610966656

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
68.2041

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-O-beta-D-Glucopyranuronosyl-D-mannose

> <CAS>
4539-91-7

$$$$