Mrv0541 02241211402D          

 26 27  0  0  0  0            999 V2000
    1.4566    2.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -0.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -2.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    2.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    0.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640    1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.3629    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 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027535

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(=C1)C(O)C(CO)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O10/c1-24-9-4-7(2-3-8(9)19)12(20)10(5-17)25-16-15(23)14(22)13(21)11(6-18)26-16/h2-4,10-23H,5-6H2,1H3

> <INCHI_KEY>
UKYKCLFPJXHNON-UHFFFAOYSA-N

> <FORMULA>
C16H24O10

> <MOLECULAR_WEIGHT>
376.3558

> <EXACT_MASS>
376.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96481277939971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-2.2868460683333325

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.1882277294415

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.906561405406135

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565317106

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
85.6563

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1RS,2RS)-Guaiacylglycerol 2-glucoside

> <CAS>
7162-98-3

> <SYNONYMS>
(1x,2x)-Guaiacylglycerol 2-glucoside

$$$$