Mol:FL7AAIGL0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
-2.8116 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8116 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1427 0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1427 1.5029 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.0303 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5367 1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 2.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5367 2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0303 2.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3677 1.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 2.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 -0.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 -0.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -1.4954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1988 -1.1078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0677 -1.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2424 -2.4038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3082 -2.7218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1336 -2.1104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4829 -1.0906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 -2.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 -3.6680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 -0.9931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4562 -1.5851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0648 -1.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6156 -1.5550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2866 -1.0850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7418 -1.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8342 -1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 -2.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 -1.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2729 -0.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8201 3.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2614 3.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 1.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 -3.3444 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
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
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
31 36 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
27 30 1 0 0 0 0
22 20 1 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
15 41 1 0 0 0 0
41 42 1 0 0 0 0
13 43 1 0 0 0 0
43 44 1 0 0 0 0
24 45 1 0 0 0 0
45 46 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 45 46
M SBL 4 1 49
M SMT 4 CH2OH
M SVB 4 49 -0.5331 -2.6485
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 39 40
M SBL 3 1 43
M SMT 3 CH2OH
M SVB 3 43 2.5708 -0.6593
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 47
M SMT 2 OCH3
M SVB 2 47 1.3132 1.2965
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 OCH3
M SVB 1 45 0.8201 3.061
S SKP 8
ID FL7AAIGL0002
KNApSAcK_ID C00006737
NAME Malvidin 3-diglucoside
CAS_RN 67286-40-2
FORMULA C29H35O17
EXACTMASS 655.187424694
AVERAGEMASS 655.578
SMILES O[C@H]([C@@H]5O)[C@H](OC([C@H]5O)CO)OC([C@@H]1Oc(c3)c([o+1]c(c4)c3c(cc4O)O)c(c2)cc(OC)c(O)c(OC)2)C(O)[C@@H](O)[C@H](O1)CO
M END
