Mol:FLIBALNP0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-2.0500 0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 -0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4937 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 -0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4937 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1752 -0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1752 0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 0.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 -0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 -1.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 -1.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 -1.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 -0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 -0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 -1.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1371 -1.5439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4937 -1.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 -1.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 0.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 -0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 1.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7035 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 -0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 1.5443 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 2 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
15 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
S SKP 8
ID FLIBALNP0004
KNApSAcK_ID C00009560
NAME Cajanone
CAS_RN 63006-48-4
FORMULA C25H26O6
EXACTMASS 422.172938564
AVERAGEMASS 422.47033999999996
SMILES O(c42)CC(C(=O)c2c(O)c(C=3)c(c4)OC(C3)(C)C)c(c1O)cc(c(O)c1)CC=C(C)C
M END
