Mrv0541 02231219292D          

 25 27  0  0  1  0            999 V2000
   14.1659   -9.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7534  -10.5134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7534   -9.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9284  -10.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9284   -9.0845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5159   -9.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8409  -11.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5159  -11.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6909   -9.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5159   -8.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6909   -8.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6409   -9.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2284  -10.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2284   -9.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4034  -10.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4034   -9.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9909   -9.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9909   -8.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2284  -11.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4659   -9.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8784  -10.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4659  -11.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6409  -11.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2284  -11.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7034  -10.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  6  0  0  0
  4  8  1  1  0  0  0
  6  9  1  6  0  0  0
  5 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
  1 17  1  1  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 13  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002336

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1

> <INCHI_KEY>
XTZWWMZDVUKEDJ-SPEJKDPOSA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.3087

> <EXACT_MASS>
354.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.173457057255874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.8428982790000001

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.91331035435709

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.21475083130368

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192626943843

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
84.1873

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biflorin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002336

> <GENERIC_NAME>
Biflorin

> <SYNONYMS>
6beta-C-Glucopyranosyl-5,7-dihydroxy-2-methylchromone; Biflorin

$$$$