Mol:FL7AADGL0019
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
55 60 0 0 0 0 0 0 0 0999 V2000
-1.5627 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 1.2852 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.2186 1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 1.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 2.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0786 -0.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 -0.0990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9352 -0.6200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5137 -0.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 -0.6200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3965 -0.0990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8180 -0.2643 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.6773 -0.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 0.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7509 0.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6472 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 -0.8127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9590 -1.3027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4245 -1.0948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8135 -1.2429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2835 -0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 -0.9612 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9211 -0.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 -1.7639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 -1.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8378 -1.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 -2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 -2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 -2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 -2.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 -2.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 -2.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 -2.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4437 -0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0270 0.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 2.8432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 3.7405 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
24 30 1 0 0 0 0
22 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
30 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 44 1 0 0 0 0
47 50 1 0 0 0 0
41 51 2 0 0 0 0
36 52 1 0 0 0 0
52 53 1 0 0 0 0
15 54 1 0 0 0 0
54 55 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 52 53
M SBL 2 1 57
M SMT 2 CH2OH
M SVB 2 57 -3.1496 -0.177
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 54 55
M SBL 1 1 59
M SMT 1 OCH3
M SVB 1 59 2.069 2.8432
S SKP 8
ID FL7AADGL0019
KNApSAcK_ID C00006867
NAME Peonidin 3-(6''-p-coumarylglucoside)-5-glucoside
CAS_RN 51939-65-2
FORMULA C37H39O18
EXACTMASS 771.213639444
AVERAGEMASS 771.69476
SMILES [C@@H](O2)([C@@H](C(C(O)[C@H](Oc(c3)c(c(c6)ccc(O)c6OC)[o+1]c(c4)c3c(O[C@@H]([C@@H](O)5)OC([C@H](O)[C@@H]5O)CO)cc(O)4)2)O)O)COC(=O)C=Cc(c1)ccc(c1)O
M END
