Mol:FL7AADGA0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.2797 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2797 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7234 -0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1671 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1671 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7234 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6108 -0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6108 0.7432 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.5016 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0686 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0686 1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 0.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5015 1.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7234 -1.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 -0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 -0.3864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.0744 -1.0230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7811 -0.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 -1.0230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8597 -0.3864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1529 -0.5884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7593 -0.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 -0.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6741 0.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 -1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 -1.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4773 -1.5585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1310 -2.0155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6324 -1.8216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1128 -1.8274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5009 -1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0102 -1.6497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9224 -1.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4578 -2.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 -2.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3520 2.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7934 3.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 -0.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 -0.7549 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
24 30 1 0 0 0 0
30 31 1 0 0 0 0
20 22 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 19 1 0 0 0 0
15 41 1 0 0 0 0
41 42 1 0 0 0 0
37 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 -3.2798 -0.9226
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 30 31
M SBL 2 1 32
M SMT 2 CH2OH
M SVB 2 32 3.166 -1.023
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 1.352 2.3012
S SKP 8
ID FL7AADGA0002
KNApSAcK_ID C00006687
NAME Peonidin 3-galactoside-5-glucoside
CAS_RN -
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
