Mol:FL7AADGL0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.0840 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5277 -0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9714 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9714 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5277 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4151 -0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1412 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1412 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4151 0.7432 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.6973 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 0.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 1.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5277 -1.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3980 -0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 -0.3864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.2701 -1.0230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9768 -0.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 -1.0230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0554 -0.3864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3486 -0.5884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9550 -0.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 -0.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 -0.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2816 -1.5585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9353 -2.0155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4368 -1.8216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9171 -1.8274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3053 -1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8146 -1.6497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.6686 -1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2621 -2.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1511 -2.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 -1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -2.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 2.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 3.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0176 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9724 -0.4526 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
20 22 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 19 1 0 0 0 0
24 39 1 0 0 0 0
39 40 1 0 0 0 0
15 41 1 0 0 0 0
41 42 1 0 0 0 0
35 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 43 44
M SBL 3 1 47
M SMT 3 CH2OH
M SVB 3 47 -3.0176 -0.7498
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 39 40
M SBL 2 1 43
M SMT 2 CH2OH
M SVB 2 43 2.9542 -1.1832
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 OCH3
M SVB 1 45 1.5476 2.3012
S SKP 8
ID FL7AADGL0007
KNApSAcK_ID C00006688
NAME Peonin;Peonidin 3,5-diglucoside;Peonidin 3-glucoside-5-glucoside
CAS_RN 132-37-6
FORMULA C28H33O16
EXACTMASS 625.176860008
AVERAGEMASS 625.55202
SMILES [o+1](c3c(c5)ccc(O)c5OC)c(c2)c(cc(O[C@@H](C(O)4)O[C@@H]([C@H](O)C4O)CO)3)c(cc2O)O[C@@H]([C@@H](O)1)OC([C@@H]([C@H](O)1)O)CO
M END
