Mol:FL1CHYNI0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
29 31 0 0 0 0 0 0 0 0999 V2000
-1.8952 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8952 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7826 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7826 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8861 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0032 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0032 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 -0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8861 -0.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0062 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0062 -1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1803 0.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1803 1.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2265 1.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4880 0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2524 1.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 2.4580 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 11 2 0 0 0 0
11 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 10 1 0 0 0 0
7 16 2 0 0 0 0
9 17 1 0 0 0 0
2 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
12 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 13 1 0 0 0 0
5 26 1 0 0 0 0
26 27 1 0 0 0 0
1 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 30
M SMT 2 OCH3
M SVB 2 30 -2.2524 1.592
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 -0.2265 1.2943
S SKP 8
ID FL1CHYNI0006
KNApSAcK_ID C00007013
NAME Pongagallone B
CAS_RN 107585-62-6
FORMULA C23H24O6
EXACTMASS 396.1572885
AVERAGEMASS 396.43306
SMILES c(c(C(C=C(O)c(c3)cc(O2)c(c3)OC2)=O)1)(OC)cc(OC)c(CC=C(C)C)c1
M END
