Mol:FL7AAGGL0016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
39 42 0 0 0 0 0 0 0 0999 V2000
-3.4253 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4253 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3127 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3127 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7564 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2001 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2001 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7564 1.1008 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.6440 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0770 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0770 2.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6440 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 1.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0568 2.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 -0.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 -0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 -0.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4854 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 -0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2378 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2207 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 -0.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 -0.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0350 -0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0770 2.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 -1.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 -2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -2.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 -2.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0568 0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -2.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -1.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9814 -2.7372 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
13 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
S SKP 8
ID FL7AAGGL0016
KNApSAcK_ID C00006877
NAME Delphinidin 3-(6''-malonylglucoside)
CAS_RN 122856-09-1
FORMULA C24H23O15
EXACTMASS 551.103695066
AVERAGEMASS 551.4304199999999
SMILES O=C(CC(O)=O)OCC(C(O)1)OC(Oc(c(c(c4)cc(c(c(O)4)O)O)2)cc(c3O)c(cc(c3)O)[o+1]2)C(C(O)1)O
M END
