Mol:FLIBALNI0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
-0.9590 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4027 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4027 2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7099 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7099 2.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8223 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8223 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7099 0.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2281 0.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4027 0.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6067 0.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5153 2.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5151 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5151 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 -0.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 -1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 -1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 -2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6067 -1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 0.4164 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 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 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 11 2 0 0 0 0
7 17 2 0 0 0 0
12 18 1 0 0 0 0
3 19 1 0 0 0 0
20 14 1 0 0 0 0
21 1 1 0 0 0 0
2 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
24 31 1 0 0 0 0
S SKP 8
ID FLIBALNI0003
KNApSAcK_ID C00009562
NAME Lespedeol A
CAS_RN 51581-05-6
FORMULA C25H28O6
EXACTMASS 424.188588628
AVERAGEMASS 424.48622
SMILES c(c31)c(O)c(CC=C(C)CCC=C(C)C)c(O)c(C(=O)C(CO3)c(c2)c(cc(O)c2)O)1
M END
