Mol:FL7AAGGL0070
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
50 54 0 0 0 0 0 0 0 0999 V2000
-0.6208 0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2371 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2371 0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 0.8155 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
3.0136 0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 0.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 2.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0136 1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0827 2.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 -0.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 -1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 2.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1075 0.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8540 -2.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 -2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -1.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 -2.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4328 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8790 -1.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 -2.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -2.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8983 -2.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 -2.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1249 -2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3314 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 -1.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5424 -1.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 -2.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 -2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -2.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2779 -0.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1075 -1.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3940 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3940 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9670 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9670 0.1937 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
8 18 1 0 0 0 0
1 19 1 0 0 0 0
3 20 1 0 0 0 0
15 21 1 0 0 0 0
13 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
26 18 1 0 0 0 0
34 35 1 1 0 0 0
35 36 1 1 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 34 1 0 0 0 0
39 40 1 0 0 0 0
34 41 1 0 0 0 0
35 42 1 0 0 0 0
36 43 1 0 0 0 0
20 37 1 0 0 0 0
44 40 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
44 49 1 0 0 0 0
S SKP 8
ID FL7AAGGL0070
KNApSAcK_ID C00014821
NAME Delphinidin 3-glucoside-5-(6-malonylglucoside)
CAS_RN 221350-33-0
FORMULA C30H33O20
EXACTMASS 713.156518496
AVERAGEMASS 713.5710200000001
SMILES c(c2)([o+1]3)c(cc(OC(O5)C(C(C(C5CO)O)O)O)c3c(c4)cc(O)c(c4O)O)c(cc2O)OC(O1)C(O)C(C(O)C1COC(CC(O)=O)=O)O
M END
