Mol:FLIE1ANP0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
26 30 0 0 0 0 0 0 0 0999 V2000
-2.6556 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0993 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5430 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5430 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0993 1.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9867 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9867 1.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 -0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7205 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3152 -0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3152 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7205 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9850 -0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 -0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9100 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 -1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 1.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 2.3304 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 11 1 0 0 0 0
11 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 11 1 0 0 0 0
9 17 2 0 0 0 0
7 18 1 0 0 0 0
12 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 15 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
1 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 29
M SMT 1 OCH3
M SVB 1 29 -3.0129 1.4644
S SKP 8
ID FLIE1ANP0005
KNApSAcK_ID C00010049
NAME Tuberostan
CAS_RN 97165-25-8
FORMULA C21H16O5
EXACTMASS 348.099773622
AVERAGEMASS 348.34874
SMILES c(c5OC)cc(c41)c(c5)OC(c(c(c3)c(o4)cc(c32)OC(C=C2)(C)C)1)=O
M END
