Mol:FL7AAIGL0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-3.3091 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3091 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 1.1143 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.5277 1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 1.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4723 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 -0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -0.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 -0.5937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5669 -1.0583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0827 -0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6016 -1.0583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8699 -0.5937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3541 -0.7411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4705 -0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 -0.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 -0.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 -2.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 -2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0056 -3.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1575 -3.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3226 2.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6062 1.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6062 1.1142 0.0000 C 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
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
15 35 1 0 0 0 0
35 36 1 0 0 0 0
13 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 37 38
M SBL 2 1 40
M SMT 2 OCH3
M SVB 2 40 0.8158 0.9079
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 35 36
M SBL 1 1 38
M SMT 1 OCH3
M SVB 1 38 0.3226 2.6723
S SKP 8
ID FL7AAIGL0010
KNApSAcK_ID C00006901
NAME Malvidin 3-(6''-acetylglucoside)
CAS_RN 101072-66-6,114051-26-2,122798-00-9
FORMULA C25H27O13
EXACTMASS 535.14516595
AVERAGEMASS 535.47408
SMILES c(c1)(c(c(cc1c([o+1]2)c(O[C@@H](C4O)O[C@H](COC(C)=O)[C@@H](C(O)4)O)cc(c3O)c2cc(c3)O)OC)O)OC
M END
