Mol:FL7AAGGL0023
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
61 66 0 0 0 0 0 0 0 0999 V2000
-0.8608 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 1.2460 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.9205 1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0545 1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0545 1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 2.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 1.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6213 2.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 -0.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 -0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 -0.1382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.6371 -0.6592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2156 -0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 -0.6592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0985 -0.1382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5200 -0.3035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.3793 -0.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5615 0.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 0.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3492 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6282 -0.8519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2570 -1.3419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7226 -1.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1116 -1.2821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5816 -0.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 -1.0004 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.1857 -1.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3796 -1.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 -1.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9070 -0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 -1.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2503 -1.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 -1.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 -2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 -2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6623 -1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0839 -1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 -2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0839 -2.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6623 -2.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2172 -2.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 -2.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 2.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2487 0.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7966 0.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 0.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6353 1.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 1.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6213 0.9186 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
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
36 40 1 0 0 0 0
34 19 1 0 0 0 0
30 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 45 1 0 0 0 0
48 51 1 0 0 0 0
42 52 2 0 0 0 0
15 53 1 0 0 0 0
40 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
55 59 2 0 0 0 0
57 60 1 0 0 0 0
13 61 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 57 58 60
M SBL 1 1 62
M SMT 1 COOH
M SVB 1 62 -4.0635 0.3603
S SKP 8
ID FL7AAGGL0023
KNApSAcK_ID C00006886
NAME Malonylawobanin;Delphinidin 3-(6''-(E)-p-coumaroylglucoside)-5-(6''-malonylglucoside)
CAS_RN 88399-23-9,105418-99-3,136031-07-7
FORMULA C39H39O22
EXACTMASS 859.193297932
AVERAGEMASS 859.7137600000001
SMILES c(c2)(c(c3)c([o+1]c(c(c6)cc(O)c(O)c6O)c3O[C@@H](C(O)5)O[C@@H]([C@H](O)C(O)5)COC(C=Cc(c4)ccc(O)c4)=O)cc2O)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C(COC(CC(O)=O)=O)1
M END
