Mol:FL7AACGL0027
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
40 43 0 0 0 0 0 0 0 0999 V2000
-3.8844 1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3281 0.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7718 0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7718 1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3281 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2155 0.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2155 1.3858 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.1031 1.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5361 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 1.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5361 2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4405 1.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 2.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3281 -0.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2431 -0.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 -0.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 -0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 -0.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0263 -0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2946 -0.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7787 -0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2384 -0.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9204 0.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7017 -0.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 -0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5361 3.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 -1.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 -1.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 -2.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -2.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 -2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8546 -2.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -2.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4405 -2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8546 -3.0222 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
35 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 2 0 0 0 0
S SKP 8
ID FL7AACGL0027
KNApSAcK_ID C00006797
NAME Cyanidin 3-(6''-malylglucoside)
CAS_RN 104934-16-9
FORMULA C25H25O15
EXACTMASS 565.11934513
AVERAGEMASS 565.457
SMILES OC(C1O)C(O)C(COC(C(CC(O)=O)O)=O)OC1Oc(c4)c([o+1]c(c43)cc(cc3O)O)c(c2)cc(c(c2)O)O
M END
