Mol:FL1CA9NP0008
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
3.2672 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8235 -0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3798 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3798 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8235 0.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1339 -0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6902 -0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 -0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 -0.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 -1.1738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4643 0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 -0.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4643 -0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4643 -1.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 0.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 -0.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 -0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7427 0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7427 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3798 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5695 0.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2840 0.3452 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
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 15 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
12 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 31
M SMT 1 OCH3
M SBV 1 31 -4.3436 5.9056
S SKP 8
ID FL1CA9NP0008
KNApSAcK_ID C00007132
NAME Boesenbergin B
CAS_RN 93208-46-9
FORMULA C26H28O4
EXACTMASS 404.19875938399997
AVERAGEMASS 404.49812
SMILES C(c(c3)cccc3)=CC(=O)c(c(OC)2)c(c(C=1)c(c2)OC(C1)(C)CCC=C(C)C)O
M END
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