Mrv0541 05061310422D          

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M  END
> <DATABASE_ID>
CHEM032207

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2C(O)COC(OC3COC(O)C(O)C3O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O13/c16-1-5-7(18)10(21)15(26-5)28-12-4(17)2-25-14(11(12)22)27-6-3-24-13(23)9(20)8(6)19/h4-23H,1-3H2

> <INCHI_KEY>
FUDXMJHOJWYSEJ-UHFFFAOYSA-N

> <FORMULA>
C15H26O13

> <MOLECULAR_WEIGHT>
414.3591

> <EXACT_MASS>
414.137340918

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52161879222403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-4.583205683333333

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.004492494284074

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.231859989384539

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811434808997

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999995

> <JCHEM_REFRACTIVITY>
82.86250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]oxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
a-L-Arabinofuranosyl-(1->3)-b-D-xylopyranosyl-(1->4)-D-xylose

> <CAS>
66186-04-7

$$$$