Mrv0541 02241212172D          

 32 35  0  0  0  0            999 V2000
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   -4.8984    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1029    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0405   -2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3260   -2.5929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116   -2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116   -1.3554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3261   -0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3261   -0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -3.4179    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  1  0  0  0  0
  2 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 27  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  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  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001630

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](OC2C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2/t13-,15+,17+,18-,19?,20?,21+/m1/s1

> <INCHI_KEY>
VWBWQPAZMNABMR-NOVPTQFRSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.3928

> <EXACT_MASS>
450.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.346240830506886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.34911394400000034

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.44185385054135

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.80424141204014

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083713221519

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
105.04129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001630

> <GENERIC_NAME>
Aromadendrin 3-galactoside

$$$$