Mrv0541 09101203022D          

 34 37  0  0  0  0            999 V2000
    3.2928    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -3.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8639   -5.2011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5783   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5783   -3.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -3.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -5.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -5.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 29  1  0  0  0  0
  4 22  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
 28 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 27 30  1  6  0  0  0
 26 31  1  1  0  0  0
 25 32  1  1  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000605

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1

> <INCHI_KEY>
CQLRUIIRRZYHHS-UVHBULKNSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.4029

> <EXACT_MASS>
478.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.500618779303764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.0010587600000000752

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.762916979307633

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436132811472945

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
113.75779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000605

> <GENERIC_NAME>
Isorhamnetin 3-galactoside

$$$$