Mol:FL7AAAGL0020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
48 52 0 0 0 0 0 0 0 0999 V2000
-2.8116 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8116 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1427 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1427 2.1113 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.0303 2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5367 1.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5367 3.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0303 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3677 2.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6705 3.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 0.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -0.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1988 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 -1.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2424 -1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 -1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4100 -0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5695 -1.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2184 -2.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2424 -2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0526 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4543 -0.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 -0.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 -0.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 -0.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8281 -0.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -1.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8981 -0.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -3.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 -2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 -2.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9002 -3.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 -2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 -2.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0053 -3.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 -0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 -0.2645 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
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 36 1 0 0 0 0
36 31 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
27 31 1 0 0 0 0
22 20 1 0 0 0 0
30 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
35 47 1 0 0 0 0
47 48 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 47 48
M SBL 1 1 51
M SMT 1 CH2OH
M SBV 1 51 -9.8263 5.4466
S SKP 8
ID FL7AAAGL0020
KNApSAcK_ID C00006759
NAME Palargonidin 3-(6''-malonylsophoroside)
CAS_RN 79504-28-2
FORMULA C30H33O18
EXACTMASS 681.166689252
AVERAGEMASS 681.57222
SMILES c(c5)(ccc(c5)O)c([o+1]4)c(cc(c43)c(O)cc(c3)O)OC(O2)C(C(O)C(O)C2COC(=O)CC(O)=O)OC(C1O)OC(C(C1O)O)CO
M END
