Dihydroquercetin 3-O-rhamnoside
  Mrv1652309281722592D          

 32 35  0  0  1  0            999 V2000
   -0.1786   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5358   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2503   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5358   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6791   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6791   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2503   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB012030

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1

> <INCHI_KEY>
ZROGCCBNZBKLEL-MPRHSVQHSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.3928

> <EXACT_MASS>
450.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.85745817441533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.0924585889999998

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.000676709656753

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.741338554809933

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182875000423

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
105.47849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
astilbin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012030

> <GENERIC_NAME>
Taxifolin 3-rhamnoside

$$$$