Mol:FL3F1CNS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-2.4197 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 -1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 0.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2769 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0624 1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 0.6439 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
16 18 1 0 0 0 0
1 19 1 0 0 0 0
19 20 1 0 0 0 0
15 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 23
M SMT 2 OCH3
M SVB 2 23 2.0624 1.0564
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 -2.7769 0.3721
S SKP 8
ID FL3F1CNS0003
KNApSAcK_ID C00003827
NAME Tithonine
CAS_RN 30867-08-4
FORMULA C17H14O5
EXACTMASS 298.084123558
AVERAGEMASS 298.29006
SMILES COc(c3)cc(O1)c(c3)C(=O)C=C1c(c2)cc(O)c(OC)c2
M END
