Mol:FL7AACGL0044
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
49 53 0 0 0 0 0 0 0 0999 V2000
-2.8926 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8926 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2237 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2237 0.8997 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.1113 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4556 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4556 1.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 0.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 1.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -1.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 -0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4556 2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4951 -1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1239 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5894 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0737 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 -1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9161 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0089 -1.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7026 -1.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2832 -2.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0092 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7084 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2869 -0.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8688 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5912 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4505 -0.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8294 -0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8731 -0.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3361 -1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 -1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3361 -2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5936 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5936 -2.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0089 -1.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2995 -0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5034 -0.7938 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
15 21 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 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 19 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
34 40 1 0 0 0 0
32 20 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
42 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
27 48 1 0 0 0 0
48 49 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 48 49
M SBL 1 1 52
M SMT 1 ^CH2OH
M SBV 1 52 -6.3245 5.5759
S SKP 8
ID FL7AACGL0044
KNApSAcK_ID C00006815
NAME Cyanidin 3-(6''-malonylglucoside)-5-glucoside
CAS_RN 104055-86-9
FORMULA C30H33O19
EXACTMASS 697.161603874
AVERAGEMASS 697.57162
SMILES c(c(O)5)(cc(cc5)c(c(OC(O4)C(C(C(C4COC(CC(O)=O)=O)O)O)O)1)[o+1]c(c3)c(c(cc3O)OC(O2)C(C(O)C(O)C2CO)O)c1)O
M END
