Mol:FL7AAINS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
24 26 0 0 0 0 0 0 0 0999 V2000
0.7170 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4270 -0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7170 0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 0.0017 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.0034 -1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1439 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4338 1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7203 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -1.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1473 0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8539 -0.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 2.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 -1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 1.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5709 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 -1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8540 -0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8540 -1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 -2.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 0.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 2 0
1 4 1 0
2 5 2 0
2 6 1 0
3 7 1 0
4 8 2 0
5 9 1 0
6 10 2 0
6 11 1 0
7 12 2 0
7 13 1 0
8 14 1 0
9 15 2 0
9 16 1 0
12 17 1 0
13 18 1 0
14 19 1 0
15 20 1 0
16 21 2 0
20 22 2 0
20 23 1 0
21 24 1 0
8 12 1 0
10 15 1 0
21 22 1 0
M CHG 1 5 1
S SKP 8
ID FL7AAINS0001
KNApSAcK_ID C00020647
NAME Malvidin
CAS_RN 643-84-5
FORMULA C17H15O7
EXACTMASS
AVERAGEMASS
SMILES
EXACTMASS 331.081777834
AVERAGEMASS 331.29679999999996
SMILES COc(c1)c(O)c(OC)cc1c([o+1]2)c(O)cc(c(O)3)c(cc(O)c3)2
M END
