Mol:FL7AADGL0029
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
47 51 0 0 0 0 0 0 0 0999 V2000
-2.1032 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 -0.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 -0.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 1.5969 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.5312 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5312 2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6003 2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 1.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 -0.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4048 -0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3840 1.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9008 -0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6898 -1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 -1.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3089 -0.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1073 -0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 -0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7441 -0.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3840 -1.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9368 -1.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 -1.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 -2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7720 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1858 -1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9057 -1.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 -1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7757 -1.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 -2.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3901 -2.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0804 -1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 -1.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2893 0.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4667 0.7353 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
13 21 1 0 0 0 0
21 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
19 26 1 0 0 0 0
34 35 1 1 0 0 0
35 36 1 1 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 34 1 0 0 0 0
36 40 1 0 0 0 0
34 41 1 0 0 0 0
35 42 1 0 0 0 0
39 43 1 0 0 0 0
43 44 1 0 0 0 0
37 20 1 0 0 0 0
30 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
S SKP 8
ID FL7AADGL0029
KNApSAcK_ID C00014857
NAME Peonidin 3-glucoside-5-(6''-acetylglucoside)
CAS_RN -
FORMULA C30H35O17
EXACTMASS 667.187424694
AVERAGEMASS 667.5887
SMILES OC(C1O)C(O)C(COC(C)=O)OC(Oc(c52)cc(O)cc2[o+1]c(c(c5)OC(O4)C(C(O)C(O)C4CO)O)c(c3)cc(OC)c(O)c3)1
M END
