Mol:FL7AAIGL0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
-1.2891 0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 0.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3798 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3798 0.3665 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.4922 0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4922 1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 0.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4921 1.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 -1.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 -1.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5096 -1.0177 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.2088 -1.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7873 -1.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3692 -1.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6701 -1.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0916 -1.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9509 -1.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1331 -0.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -1.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9228 0.1867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5517 -0.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0172 -0.0954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4062 -0.2435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8762 0.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3438 0.0382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.5138 0.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9021 -0.7645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 -0.6095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5688 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5688 -2.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 0.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3426 1.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 2.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0363 0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3184 1.3557 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
22 20 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
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 17 1 0 0 0 0
24 39 1 0 0 0 0
39 40 1 0 0 0 0
13 41 1 0 0 0 0
41 42 1 0 0 0 0
15 43 1 0 0 0 0
43 44 1 0 0 0 0
35 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 -3.7422 0.8224
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 3.7222 -1.512
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 2.3426 1.9245
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 2.8357 0.1601
S SKP 8
ID FL7AAIGL0006
KNApSAcK_ID C00006742
NAME Malvidin 3,7-diglucoside
CAS_RN 96407-95-3
FORMULA C29H35O17
EXACTMASS 655.187424694
AVERAGEMASS 655.578
SMILES [o+1](c(c(c5)cc(OC)c(O)c(OC)5)1)c(c3)c(c(cc3O[C@H](O4)[C@H]([C@@H](O)[C@@H](O)C4CO)O)O)cc1O[C@@H](C(O)2)O[C@@H]([C@H](O)C2O)CO
M END
