Mol:FL7AAAGL0024
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
48 52 0 0 0 0 0 0 0 0999 V2000
-2.5993 1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4867 0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4867 1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 1.3329 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.1820 1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7489 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7489 2.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1820 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1554 1.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 2.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 -0.5939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 -0.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 -0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 -0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4770 -0.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 -0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3599 -0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7814 -0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 -0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7940 -0.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 -0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3668 -0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8501 -1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3202 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7878 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8806 -1.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5743 -1.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1549 -1.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 -1.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1393 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7109 -1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 -1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8806 -1.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1393 -2.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 -2.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1862 -0.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 -0.3428 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
22 20 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
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 19 1 0 0 0 0
30 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
41 45 2 0 0 0 0
43 46 1 0 0 0 0
36 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 -8.1912 6.5809
S SKP 8
ID FL7AAAGL0024
KNApSAcK_ID C00006763
NAME Pelargonidin 3-(6''-malonylglucoside)-5-glucoside
CAS_RN 98064-03-0
FORMULA C30H33O18
EXACTMASS 681.166689252
AVERAGEMASS 681.57222
SMILES c(c3)(OC(C5O)OC(COC(CC(O)=O)=O)C(C5O)O)c(c(c4)ccc(O)c4)[o+1]c(c31)cc(O)cc1OC(O2)C(C(O)C(O)C2CO)O
M END
