Mrv0541 02241208232D
32 34 0 0 0 0 999 V2000
-3.2131 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 -1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7285 -0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7285 -0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 1.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 1.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7285 1.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7285 2.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 2.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 2.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 0.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 2.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 -2.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1754 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1754 -1.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 -1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 -2.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2524 -1.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2524 0.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 1.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1754 -2.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 -1.9390 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8742 -2.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7245 -1.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 -2.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
29 32 2 0 0 0 0
M END
> <DATABASE_ID>
FDB016060
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1OS(O)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H22O11S/c21-10-16-19(31-32(26,27)28)17(24)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-
> <INCHI_KEY>
AUBJHOOEDBNQCQ-UPHRSURJSA-N
> <FORMULA>
C20H22O11S
> <MOLECULAR_WEIGHT>
470.447
> <EXACT_MASS>
470.088282236
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
44.55318620960015
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4,5-dihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid
> <ALOGPS_LOGP>
0.13
> <JCHEM_LOGP>
-0.7143937749545842
> <ALOGPS_LOGS>
-2.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.10201905258489
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.073496743263898
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9828436605061937
> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998
> <JCHEM_REFRACTIVITY>
109.59169999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.93e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4,5-dihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016060
> <GENERIC_NAME>
(E)-Resveratrol 3-(4''-sulfoglucoside)
$$$$