Mrv0541 02241220422D          

 33 36  0  0  0  0            999 V2000
   -2.9464    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    1.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    2.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7844    2.5651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1370    1.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6673    1.1410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8450    1.2086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3754    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198    0.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592    1.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    3.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    4.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 28  1  0  0  0  0
  4 18  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026017

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1

> <INCHI_KEY>
HYPKUHLLPBGDLF-IAAKTDFRSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.3763

> <EXACT_MASS>
464.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.10349254922271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-0.16850960299999973

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.007892087911156

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.40564427813872

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549784256

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
109.02009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxyluteolin 7-glucoside

$$$$