Mrv0541 02241218422D          

 34 37  0  0  0  0            999 V2000
    1.7853    3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -2.2201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3569   -1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7853   -1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5002   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7853   -2.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5002   -2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -3.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  6  0  0  0
 22 21  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB017001

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1

> <INCHI_KEY>
FOHXFLPXBUAOJM-LIBJPBHASA-N

> <FORMULA>
C21H20O13

> <MOLECULAR_WEIGHT>
480.3757

> <EXACT_MASS>
480.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21120665301019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.44840061766666717

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.077433849564539

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.428092421833157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395395250552

> <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

> <JCHEM_REFRACTIVITY>
111.25639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017001

> <GENERIC_NAME>
Myricetin 3-glucoside

$$$$