Mol:FL1CA9NR0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
39 42 0 0 0 0 0 0 0 0999 V2000
2.5339 -0.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5339 -0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 -1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 -0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 -0.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 0.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 -1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 -0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 -1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 -0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 -1.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 0.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 2.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 2.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8241 2.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8241 1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3741 0.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6465 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3966 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3966 -2.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8560 -1.9985 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
12 18 1 0 0 0 0
19 13 1 1 0 0 0
19 20 1 0 0 0 0
20 21 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 19 1 0 0 0 0
23 25 1 0 0 0 0
20 26 1 6 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
14 29 1 0 0 0 0
30 15 1 6 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
32 36 1 0 0 0 0
35 37 1 1 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
S SKP 8
ID FL1CA9NR0003
KNApSAcK_ID C00007135
NAME Neolinderachalcone
CAS_RN 120217-40-5
FORMULA C35H44O4
EXACTMASS 528.323959896
AVERAGEMASS 528.72146
SMILES c(c2C(C=Cc(c4)cccc4)=O)(c(C(C=3)C(CCC3C)C(C)C)c(O)c(c2O)C(C=1)C(CCC1C)C(C)C)O
M END
