Mrv1652309272007392D          

 29 31  0  0  0  0            999 V2000
 9988.5438 9990.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4056 9990.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1200 9990.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5529 9992.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9817 9991.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9743 9987.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1133 9987.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3981 9987.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1133 9991.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6829 9990.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6829 9988.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1133 9990.4731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9986.3988 9990.0606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9986.3988 9989.2356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.1133 9988.8232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9987.8277 9989.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8277 9990.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9989.9741 9990.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2597 9990.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2597 9989.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9741 9988.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6886 9989.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6886 9990.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2654 9991.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5509 9991.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8365 9991.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8364 9990.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5508 9990.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2654 9990.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  1  1  6  0  0  0
 15  7  1  6  0  0  0
 14 11  1  1  0  0  0
 13 10  1  6  0  0  0
 12  9  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
  3 27  1  0  0  0  0
 25  4  1  0  0  0  0
 24  5  1  0  0  0  0
  1 19  1  0  0  0  0
 23  2  1  0  0  0  0
 21  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB097340

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
PERPNFLGJXUDDW-CUYWLFDKSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.387

> <EXACT_MASS>
406.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.838151086985405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.8307574713333334

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.096600192142327

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.492505059442484

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
101.58080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
astringin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB097340

> <GENERIC_NAME>
Piceatannol 3-O-glucoside

$$$$