Mol:FL7AAAGL0070
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
48 52 0 0 0 0 0 0 0 0999 V2000
-0.9936 1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9936 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1498 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8642 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8642 1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1498 2.0513 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.6408 2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3552 1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 2.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3552 3.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 2.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7099 3.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5736 1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -0.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5144 0.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2267 2.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8141 1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6348 2.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4332 1.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5902 2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7099 1.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2627 1.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1872 0.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 -1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 -1.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 -1.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8474 -0.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 -1.7701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -2.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6892 -1.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 -0.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2141 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 2.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1683 -3.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1560 -2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8633 -2.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 -2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5759 -1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1314 -0.8533 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
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 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
26 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
18 24 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
33 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
34 20 1 0 0 0 0
42 27 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
41 47 1 0 0 0 0
S SKP 8
ID FL7AAAGL0070
KNApSAcK_ID C00014849
NAME Pelargonidin 3-(6-malonylglucoside)-7-glucoside
CAS_RN 215237-89-1
FORMULA C30H33O18
EXACTMASS 681.166689252
AVERAGEMASS 681.57222
SMILES C(OC(CC(O)=O)=O)C(C(O)1)OC(Oc(c4c(c5)ccc(c5)O)cc(c3[o+1]4)c(cc(c3)OC(C2O)OC(CO)C(O)C2O)O)C(O)C1O
M END
