Mrv0541 02241220482D
39 43 0 0 1 0 999 V2000
19.0537 -9.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0537 -10.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7549 -10.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4561 -10.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4561 -9.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7549 -8.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9289 -12.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9289 -13.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6713 -13.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3725 -13.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3725 -12.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6713 -12.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4349 -10.4733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7750 -9.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0737 -10.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1462 -11.2570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3212 -11.2570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0737 -12.0407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7338 -12.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4349 -12.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0125 -11.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4963 -11.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2276 -12.0407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2276 -13.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1986 -8.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1986 -10.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8999 -10.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5264 -12.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5132 -14.1031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8087 -13.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0942 -14.1087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0941 -14.9337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7986 -15.3405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5131 -14.9281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3687 -13.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7984 -16.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3736 -15.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2374 -15.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6634 -14.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14 15 1 0 0 0 0
15 17 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
5 6 2 0 0 0 0
7 8 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 16 1 0 0 0 0
13 2 1 1 0 0 0
8 9 1 0 0 0 0
16 21 1 1 0 0 0
9 10 2 0 0 0 0
17 22 1 1 0 0 0
18 11 1 1 0 0 0
10 11 1 0 0 0 0
7 23 1 0 0 0 0
11 12 2 0 0 0 0
8 24 1 0 0 0 0
12 7 1 0 0 0 0
6 1 1 0 0 0 0
5 25 1 0 0 0 0
1 2 2 0 0 0 0
4 26 1 0 0 0 0
16 13 1 0 0 0 0
26 27 1 0 0 0 0
13 14 1 0 0 0 0
23 28 1 0 0 0 0
29 24 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
29 34 1 0 0 0 0
31 35 1 1 0 0 0
33 36 1 1 0 0 0
32 37 1 6 0 0 0
34 38 1 6 0 0 0
35 39 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001440
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CO[C@@H](C3=CC=C(O)C(OC)=C3)[C@]1([H])CO[C@H]2C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1
> <INCHI_KEY>
QLJNETOQFQXTLI-JKUDBEEXSA-N
> <FORMULA>
C26H32O11
> <MOLECULAR_WEIGHT>
520.5257
> <EXACT_MASS>
520.194461866
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
53.26248130093377
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.93
> <JCHEM_LOGP>
0.009691453999999891
> <ALOGPS_LOGS>
-3.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.202015174201058
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908521419511155
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191
> <JCHEM_POLAR_SURFACE_AREA>
156.53
> <JCHEM_REFRACTIVITY>
127.24459999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.93e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001440
> <GENERIC_NAME>
(-)-Pinoresinol
$$$$