Mrv0541 02241212042D          

 31 34  0  0  0  0            999 V2000
   -0.3664    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -2.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355   -0.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    2.0314    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
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000635

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)C1OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-8(22)19-17(27)18(28)21(31-19)29-11-6-12(24)14-13(7-11)30-20(16(26)15(14)25)9-2-4-10(23)5-3-9/h2-8,17-19,21-24,26-28H,1H3

> <INCHI_KEY>
PMWOCSJXZDDAPR-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.99312841981076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.2387066590000004

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.714090225462305

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.005600242406604

> <JCHEM_PKA_STRONGEST_BASIC>
-3.05570121226946

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
105.482

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000635

> <GENERIC_NAME>
Kaempferol 7-rhamnofuranoside

$$$$