Mol:FL1CACNR0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
26 28 0 0 0 0 0 0 0 0999 V2000
1.2964 -0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -0.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8527 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 -0.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 -0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8527 0.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0394 -0.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5957 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 -1.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0777 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 -1.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0777 -0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1829 -0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1829 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 -1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 -1.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5251 0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 -1.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5352 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9692 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9651 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 0.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9246 1.7676 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 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 10 1 0 0 0 0
16 17 1 0 0 0 0
12 18 1 0 0 0 0
5 19 1 0 0 0 0
4 20 1 0 0 0 0
13 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 14 1 0 0 0 0
23 26 1 0 0 0 0
S SKP 8
ID FL1CACNR0001
KNApSAcK_ID C00007112
NAME 3',4'-Dihydrooxepino-6'-hydroxybutein
CAS_RN 104668-91-9
FORMULA C20H18O6
EXACTMASS 354.110338308
AVERAGEMASS 354.35332
SMILES c(c(O)1)(O)ccc(C=CC(=O)c(c2O)c(O)cc(O3)c(CC=C(C)C3)2)c1
M END
