Mrv0541 05061312122D
29 31 0 0 0 0 999 V2000
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
4 3 2 0 0 0 0
10 1 1 0 0 0 0
10 3 1 0 0 0 0
10 7 2 0 0 0 0
11 2 1 0 0 0 0
11 5 2 0 0 0 0
11 6 1 0 0 0 0
12 5 1 0 0 0 0
12 8 2 0 0 0 0
13 6 2 0 0 0 0
13 8 1 0 0 0 0
14 7 1 0 0 0 0
15 4 1 0 0 0 0
15 14 2 0 0 0 0
16 9 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 9 1 0 0 0 0
22 12 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 17 1 0 0 0 0
26 18 1 0 0 0 0
27 19 1 0 0 0 0
28 15 1 0 0 0 0
28 20 1 0 0 0 0
29 16 1 0 0 0 0
29 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020691
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=C(O)C=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1-
> <INCHI_KEY>
OLCVEOSSVCAFGR-UPHRSURJSA-N
> <FORMULA>
C20H22O9
> <MOLECULAR_WEIGHT>
406.3833
> <EXACT_MASS>
406.126382302
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
39.94906649393866
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.43
> <JCHEM_LOGP>
0.8307574713333334
> <ALOGPS_LOGS>
-2.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.750386236648119
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.045112513093624
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426
> <JCHEM_POLAR_SURFACE_AREA>
160.07
> <JCHEM_REFRACTIVITY>
101.58079999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.73e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020691
> <GENERIC_NAME>
Piceatannol 4'-glucoside
$$$$