Mol:FL7AAHGL0019
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
48 52 0 0 0 0 0 0 0 0999 V2000
-2.1032 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 1.2260 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.5312 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5312 2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6003 2.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 1.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 -1.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4048 -0.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 3.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 0.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3840 1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9008 -1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 -1.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6898 -1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 -1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3089 -1.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1073 -1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7441 -0.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3840 -1.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9368 -1.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 -2.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 -2.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7720 -2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1858 -1.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9057 -1.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 -1.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 -2.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7757 -2.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 -3.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3901 -2.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0804 -1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 -1.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2893 0.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4667 0.3644 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
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 1 0 0 0 0
15 21 1 0 0 0 0
13 22 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 24 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
26 34 1 0 0 0 0
19 27 1 0 0 0 0
35 36 1 1 0 0 0
36 37 1 1 0 0 0
38 37 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 35 1 0 0 0 0
37 41 1 0 0 0 0
35 42 1 0 0 0 0
36 43 1 0 0 0 0
40 44 1 0 0 0 0
44 45 1 0 0 0 0
38 20 1 0 0 0 0
31 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
S SKP 8
ID FL7AAHGL0019
KNApSAcK_ID C00014858
NAME Petunidin 3-glucoside-5-(6''-acetylglucoside)
CAS_RN 202661-56-1
FORMULA C30H35O18
EXACTMASS 683.182339316
AVERAGEMASS 683.5880999999999
SMILES OC(C1O)C(O)C(COC(C)=O)OC1Oc(c25)cc(cc2[o+1]c(c(c5)OC(O4)C(C(C(O)C(CO)4)O)O)c(c3)cc(c(O)c3OC)O)O
M END
