Mrv0541 02241219492D          

 30 33  0  0  0  0            999 V2000
    0.0007    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
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  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
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 17 18  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023199

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC1=C(C=C(O)C(O)=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2

> <INCHI_KEY>
CDYBOKJASDEORM-UHFFFAOYSA-N

> <FORMULA>
C19H18O11

> <MOLECULAR_WEIGHT>
422.3396

> <EXACT_MASS>
422.084911418

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29710274126906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6,7-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.3619419713333333

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.706220166860153

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.021294252656439

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926292654223

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
97.85819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,7-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isomangiferin

> <CAS>
24699-16-9

$$$$