Mol:FLIACAGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-1.1372 1.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1287 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1287 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 1.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5558 -0.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3591 -0.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 -0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5186 -0.9827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1724 -1.4398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6738 -1.2459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1542 -1.2516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5423 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0516 -1.0739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.3591 -1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 -1.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 -1.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4944 1.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9943 2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 -0.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3010 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 3 1 0 0 0 0
1 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
5 11 2 0 0 0 0
6 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
15 18 1 0 0 0 0
10 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 19 1 0 0 0 0
1 29 1 0 0 0 0
29 30 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 -2.2572 -0.1573
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -1.4944 1.7255
S SKP 8
ID FLIACAGS0002
KNApSAcK_ID C00010167
NAME Prunetin 5-O-glucoside;Prunetinoside
CAS_RN 89595-66-4
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES [C@@H](Oc(c32)cc(OC)cc(OC=C(c(c4)ccc(c4)O)C3=O)2)([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O
M END
