Mol:FL7ARXGL0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-2.1683 1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1683 2.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1683 0.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 0.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 2.3699 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-3.3264 2.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 -0.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1250 -0.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -0.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 2.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2563 2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2563 2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 3.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 3.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 3.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1504 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 0.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6938 -0.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 -0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 0.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 0.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 -1.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2238 -0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2238 -1.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 -2.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3264 -2.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 -2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6099 -3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 -3.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3126 -3.8013 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
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 2 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 3 1 0 0 0 0
5 14 1 0 0 0 0
8 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
12 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 18 1 0 0 0 0
22 24 1 0 0 0 0
21 25 1 0 0 0 0
11 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
30 29 1 1 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 27 1 0 0 0 0
26 28 1 0 0 0 0
27 33 1 0 0 0 0
32 34 1 0 0 0 0
31 35 1 0 0 0 0
30 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 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
S SKP 8
ID FL7ARXGL0002
KNApSAcK_ID C00011094
NAME 5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-beta-glucopyranoside)
CAS_RN 566942-53-8
FORMULA C27H23O16
EXACTMASS 603.098609688
AVERAGEMASS 603.46192
SMILES c(c5)(ccc(c5O)O)c(c(OC(O4)C(C(O)C(C4COC(=O)CC(O)=O)O)O)2)[o+1]c(c13)cc(cc1OC(C(O)=O)=Cc23)O
M END
