Mol:FL7AADGL0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.6908 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0219 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0219 1.2946 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.0905 1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0905 1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2469 1.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0905 2.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 -0.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0875 -2.0298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3865 -2.5122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2410 -1.7733 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.3937 -1.2358 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0875 -0.9579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0651 -1.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 -3.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6745 -2.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 -0.4854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5259 -0.9710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1226 -0.6309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8094 -0.6309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3238 -0.1452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7270 -0.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 -0.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 -0.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 -0.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4419 -1.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2975 -2.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2924 -2.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 2.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3823 3.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 0.3318 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
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
26 21 1 1 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
25 20 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
32 37 1 0 0 0 0
31 38 1 0 0 0 0
24 35 1 0 0 0 0
8 20 1 0 0 0 0
21 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
33 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 2.9071 -0.5147
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 -0.2975 -2.3211
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 0.9409 2.8526
S SKP 8
ID FL7AADGL0004
KNApSAcK_ID C00006684
NAME Peonidin 3-sophoroside
CAS_RN -
FORMULA C28H33O16
EXACTMASS 625.176860008
AVERAGEMASS 625.55202
SMILES Oc(c5)cc(c4c(O)5)[o+1]c(c(c4)O[C@H](O2)C(O[C@H]([C@@H]3O)OC([C@H]([C@H]3O)O)CO)C(O)[C@@H](O)[C@H]2CO)c(c1)ccc(O)c1OC
M END
