Mrv0541 05061310482D          

 30 33  0  0  0  0            999 V2000
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2784   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
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 20  2  1  0  0  0  0
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 21  7  1  0  0  0  0
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 23 14  1  0  0  0  0
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 28 18  1  0  0  0  0
 29 12  1  0  0  0  0
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 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032374

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1OC2=C(C=C3C=CC(=O)OC3=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O10/c1-20(2,30-19-17(26)16(25)15(24)12(7-21)29-19)18-14(23)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3

> <INCHI_KEY>
KLPNFWKZLQAVTH-UHFFFAOYSA-N

> <FORMULA>
C20H24O10

> <MOLECULAR_WEIGHT>
424.3986

> <EXACT_MASS>
424.136946988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.993784576660694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.9574381856666669

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.89251536474131

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.155821713724029

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836828110228

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
99.9617

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Smyrindioloside

> <CAS>
87592-77-6

$$$$