Mol:FL7AADGL0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
55 60 0 0 0 0 0 0 0 0999 V2000
-2.1271 1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 0.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4582 0.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4582 1.3645 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.6542 1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 1.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 2.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 1.3643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 2.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 -0.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3550 -0.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6134 -0.8960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2671 -1.3530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7685 -1.1591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2489 -1.1649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6370 -0.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 -0.9871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0004 -0.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 -1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4828 -1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8534 -1.3009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.3001 -0.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4757 -1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3001 -2.2137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8534 -2.5332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6779 -1.9189 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.6944 -0.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 -1.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 -3.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 -0.3738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2213 -0.9041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7998 -0.6791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3971 -0.7923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9523 -0.2674 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.4463 -0.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -0.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 -1.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 -1.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 2.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 3.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3494 -0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3043 0.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0493 -2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 -3.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2637 -0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4135 0.8432 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 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 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 19 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
35 37 1 0 0 0 0
34 38 1 0 0 0 0
31 20 1 0 0 0 0
39 40 1 1 0 0 0
40 41 1 1 0 0 0
42 41 1 1 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 39 1 0 0 0 0
40 45 1 0 0 0 0
41 46 1 0 0 0 0
42 47 1 0 0 0 0
39 36 1 0 0 0 0
15 48 1 0 0 0 0
48 49 1 0 0 0 0
26 50 1 0 0 0 0
50 51 1 0 0 0 0
33 52 1 0 0 0 0
52 53 1 0 0 0 0
43 54 1 0 0 0 0
54 55 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 54 55
M SBL 4 1 59
M SMT 4 CH2OH
M SVB 4 59 3.286 -0.2885
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 52 53
M SBL 3 1 57
M SMT 3 CH2OH
M SVB 3 57 0.0688 -2.4927
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 50 51
M SBL 2 1 55
M SMT 2 CH2OH
M SVB 2 55 -3.3494 -0.0872
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 48 49
M SBL 1 1 53
M SMT 1 OCH3
M SVB 1 53 1.5046 2.9225
S SKP 8
ID FL7AADGL0009
KNApSAcK_ID C00006691
NAME Peonidin 3-sophoroside-5-glucoside
CAS_RN 81360-22-7
FORMULA C34H43O21
EXACTMASS 787.2296834379999
AVERAGEMASS 787.6926199999999
SMILES C(O[C@H]([C@H](O)6)OC([C@@H](O)[C@@H](O)6)CO)(C(O)1)[C@H](Oc(c5)c([o+1]c(c53)cc(O)cc3O[C@H](O4)[C@H]([C@H]([C@@H](O)C4CO)O)O)c(c2)ccc(c2OC)O)O[C@@H]([C@H](O)1)CO
M END
