Mol:FL7AAAGL0053
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
49 54 0 0 0 0 0 0 0 0999 V2000
-1.3924 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 2.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9934 2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9934 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 2.7049 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.0464 2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 3.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 3.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0464 3.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6975 3.6783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5544 2.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 0.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 1.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8440 -0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 -0.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -1.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 -1.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 -0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 0.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 -1.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 -1.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5923 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1798 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1603 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 -1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 -0.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 0.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 -1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -1.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0971 -2.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0971 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 -3.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 -3.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 -3.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 -3.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 -2.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 -2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 -3.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
2 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 3 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
5 18 1 0 0 0 0
1 19 1 0 0 0 0
8 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
24 23 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
20 22 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
31 36 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
19 30 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
24 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 45 1 0 0 0 0
S SKP 8
ID FL7AAAGL0053
KNApSAcK_ID C00011097
NAME 3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate
CAS_RN -
FORMULA C31H33O18
EXACTMASS 693.166689252
AVERAGEMASS 693.5829200000001
SMILES C(O1)(O5)C(C(C(C(COC(=O)CC(C(OCC(O2)C(O)C(C(C(Oc(c63)cc(cc([o+1]c(c(c6)5)c(c4)ccc(O)c4)3)O)2)O)O)=O)O)1)O)O)O
M END
