Mol:FL7AFAGL0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
55 61 0 0 0 0 0 0 0 0999 V2000
-1.3208 1.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0352 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3183 -0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7374 0.6273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0352 2.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 0.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8602 1.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6046 -0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 -0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 2.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1082 1.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 3.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 2.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6952 2.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1107 -0.0788 0.0000 O 0 3 0 0 0 4 0 0 0 0 0 0
-2.0349 -1.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 -0.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1082 2.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8227 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 0.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0352 3.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2727 3.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3212 -1.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1077 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 -0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8227 2.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6852 3.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3226 -2.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 -1.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5397 -0.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5372 2.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2727 4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0352 5.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2534 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6852 5.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 -0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 1.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2617 -4.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 -4.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7670 -3.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 -2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2617 -2.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 -3.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 -2.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4752 -5.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 -4.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 -4.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 -4.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
1 4 1 0
1 5 1 6
2 6 1 0
2 7 1 6
2 8 1 1
3 9 1 0
3 10 2 0
4 11 2 0
4 12 1 0
6 13 1 0
6 14 1 0
6 15 1 6
9 16 2 0
9 17 1 0
10 18 1 0
10 19 1 0
11 14 1 0
11 20 1 0
12 21 2 0
12 22 1 0
13 23 1 0
13 24 2 0
16 25 1 0
16 26 1 0
17 27 2 0
18 25 2 0
20 28 2 0
21 28 1 0
23 29 2 0
24 30 1 0
25 31 1 0
26 32 2 0
27 32 1 0
27 33 1 0
28 34 1 0
29 35 1 0
29 36 1 0
30 35 2 0
32 37 1 0
33 38 2 0
33 39 1 0
35 40 1 0
38 41 1 0
39 42 2 0
41 43 2 0
42 43 1 0
43 44 1 0
45 46 1 1
47 46 1 1
48 47 1 1
48 49 1 0
49 50 1 0
50 45 1 0
47 51 1 0
45 52 1 0
46 53 1 0
50 54 1 0
54 55 1 0
37 48 1 0
M CHG 1 17 1
S SKP 9
AUTODRAW FALSE
ID FL7AFAGL0001
KNApSAcK_ID
NAME Catechin (4alpha-8) peralgonidin 3-O-beta-glucopyranoside
CAS_RN 753008-64-9
FORMULA C36H33O16
EXACTMASS 721.176860008
AVERAGEMASS 721.63762
SMILES c(c7)c(ccc(O)7)c([o+1]1)c(OC(O6)C(C(C(C6CO)O)O)O)cc(c(O)2)c(c(C(C4([H])O)([H])c(c(OC4(c(c5)cc(O)c(c5)O)[H])3)c(cc(O)c3)O)c(c2)O)1
M END
