Mol:FL7AADGA0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-2.9587 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 -0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4024 -1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8461 -0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8461 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4024 0.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 -1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 -0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 0.2838 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.1774 0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 -0.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1774 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0596 -1.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5148 0.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8226 1.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3262 -0.7705 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9247 -1.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6967 -1.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 -1.5017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1121 -0.6148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1028 -0.9911 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5339 -0.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 -0.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 0.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4024 -1.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6730 1.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1144 2.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5148 -1.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6515 -2.8325 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
17 8 1 0 0 0 0
1 18 1 0 0 0 0
14 19 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 17 1 0 0 0 0
3 29 1 0 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
23 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SVB 2 35 3.5148 -1.8419
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 0.673 1.8419
S SKP 8
ID FL7AADGA0001
KNApSAcK_ID C00006680
NAME Peonidin 3-galactoside
CAS_RN 28148-89-2
FORMULA C22H23O11
EXACTMASS 463.124036578
AVERAGEMASS 463.41142
SMILES O(c(c1)c(O)ccc1c([o+1]2)c(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)cc(c(O)3)c2cc(O)c3)C
M END
