Mol:FL7AACGL0029
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 47 0 0 0 0 0 0 0 0999 V2000
-3.5915 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5915 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 1.0475 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.8102 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8102 1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1476 1.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8906 2.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 -0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9502 -0.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2845 -1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8003 -0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3192 -1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5875 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 -0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 -0.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2133 -0.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9946 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8688 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 2.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4731 -1.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4731 -2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9741 -2.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -2.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -2.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 -2.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -1.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 0.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 -0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 0.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6560 -0.3271 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
22 20 1 0 0 0 0
24 30 1 0 0 0 0
15 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
28 39 1 0 0 0 0
39 40 2 0 0 0 0
39 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
S SKP 8
ID FL7AACGL0029
KNApSAcK_ID C00006799
NAME Cyanidin 3-(3'',6''-dimalonylglucoside)
CAS_RN 180129-50-4
FORMULA C27H25O17
EXACTMASS 621.1091743740001
AVERAGEMASS 621.4772
SMILES Oc(c(O)4)ccc(c4)c([o+1]1)c(OC(O3)C(C(OC(CC(O)=O)=O)C(C3COC(CC(O)=O)=O)O)O)cc(c2O)c1cc(O)c2
M END
