Mol:FL7AADGL0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-3.2949 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2949 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7386 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1823 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1823 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7386 0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6260 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0697 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0697 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6260 0.2689 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.5136 0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 -0.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2766 -1.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8510 0.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4864 1.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 -0.7854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5886 -1.4807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3605 -1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -1.5166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7759 -0.6297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7667 -1.0060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.1977 -0.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 -0.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5431 -1.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7386 -1.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3368 1.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 2.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 -1.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8510 -1.8270 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
17 8 1 0 0 0 0
1 18 1 0 0 0 0
14 19 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 17 1 0 0 0 0
3 29 1 0 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
23 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SVB 2 35 3.1365 -1.4145
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 0.3368 1.827
S SKP 8
ID FL7AADGL0002
KNApSAcK_ID C00006681
NAME Oxycoccicyanin;Peonidin 3-O-beta-D-glucopyranoside
CAS_RN 6906-39-4
FORMULA C22H23O11
EXACTMASS 463.124036578
AVERAGEMASS 463.41142
SMILES O(c(c1)c(O)ccc1c([o+1]2)c(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)cc(c(O)3)c2cc(O)c3)C
M END
