Mol:FL5F39NS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
21 23 0 0 0 0 0 0 0 0999 V2000
-1.6796 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -1.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 -0.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 0.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 0.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 1.8746 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
8 18 1 0 0 0 0
1 19 1 0 0 0 0
6 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 -0.8452 0.9749
S SKP 8
ID FL5F39NS0001
KNApSAcK_ID C00004539
NAME Zuccagin
CAS_RN 94393-12-1
FORMULA C16H12O5
EXACTMASS 284.068473494
AVERAGEMASS 284.26348
SMILES COc(c(O)3)c(O1)c(cc3)C(=O)C(O)=C(c(c2)cccc2)1
M END
