Mrv0541 02241210072D          

 24 25  0  0  1  0            999 V2000
    0.0185   -4.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -3.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4310   -2.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -1.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4310   -1.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -1.1341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6685   -0.4196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2560    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.4196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9060    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060   -1.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7310   -1.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -1.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9060   -2.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -1.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2560   -2.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2190   -2.5630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8065   -3.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 18  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027743

> <DATABASE_NAME>
chemdb

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O11/c1-22-11-8(19)6(17)7(18)9(20)12(11)24-13-10(21)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9+,10-,11+,12+,13-/m1/s1

> <INCHI_KEY>
RSYNCMYDVZFZBP-KEUHYNFLSA-N

> <FORMULA>
C13H24O11

> <MOLECULAR_WEIGHT>
356.3231

> <EXACT_MASS>
356.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.083398646915406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R,5S,6S)-5-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-4.909718794

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.54074146118181

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.01454211733498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653034973

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
72.93950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,5S,6S)-5-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-O-Methylgalactinol

> <CAS>
75589-40-1

$$$$