Mol:FL3F1CNS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
21 23 0 0 0 0 0 0 0 0999 V2000
-1.9630 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 0.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 1.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 2.5691 0.0000 C 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 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
1 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
20 21 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 1.6687 1.6718
S SKP 8
ID FL3F1CNS0002
KNApSAcK_ID C00003826
NAME Geraldone
CAS_RN 21583-32-4
FORMULA C16H12O5
EXACTMASS 284.068473494
AVERAGEMASS 284.26348
SMILES COc(c(O)3)cc(cc3)C(=C1)Oc(c2)c(ccc(O)2)C(=O)1
M END
