Mol:FL7AAHGL0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-1.9388 0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2699 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2864 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2864 0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2699 0.6680 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.8425 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8425 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 0.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 1.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 -1.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7025 -1.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 0.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 -0.7161 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5591 -1.2372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1376 -1.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7196 -1.2372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0204 -0.7161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4419 -0.8814 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.3012 -0.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4834 -0.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2732 -1.4299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9020 -1.9198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3675 -1.7120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7359 -1.7363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2265 -1.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6941 -1.5783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8641 -1.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2523 -2.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0612 -2.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9193 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9193 -2.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6929 2.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 -0.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
13 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 20 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 19 1 0 0 0 0
25 40 1 0 0 0 0
40 41 1 0 0 0 0
15 42 1 0 0 0 0
42 43 1 0 0 0 0
36 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 44 45
M SBL 3 1 48
M SMT 3 CH2OH
M SVB 3 48 -3.0926 -0.7942
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 40 41
M SBL 2 1 44
M SMT 2 CH2OH
M SVB 2 44 3.0725 -1.2104
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 OCH3
M SVB 1 46 1.6929 2.2261
S SKP 8
ID FL7AAHGL0005
KNApSAcK_ID C00006728
NAME Petunin;Petunidin 3,5-di-O-beta-D-glucoside
CAS_RN 25846-73-5
FORMULA C28H33O17
EXACTMASS 641.1717746300001
AVERAGEMASS 641.55142
SMILES c(c1)(c(O)c(cc1c(c4O[C@H](O5)C(C([C@H]([C@H]5CO)O)O)O)[o+1]c(c(c4)2)cc(cc(O[C@@H]([C@@H](O)3)OC([C@@H]([C@H](O)3)O)CO)2)O)O)OC
M END
