Mol:FL2FACNI0023
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
-5.0067 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3030 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5990 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5990 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3030 0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0067 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8950 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8950 0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8936 -2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7658 -0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7658 1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 -2.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 1.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 0.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6972 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8504 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 -1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 -1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 2.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
3 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 4 1 0
9 11 1 0
7 12 2 0
11 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 11 1 0
2 18 1 0
15 19 1 0
6 20 1 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
24 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
28 30 1 0
14 21 1 0
16 31 1 0
S SKP 8
ID FL2FACNI0023
KNApSAcK_ID C00035119
NAME Isonymphaeol B
CAS_RN 682340-87-0
FORMULA C25H28O6
EXACTMASS
AVERAGEMASS
SMILES
EXACTMASS 424.188588628
AVERAGEMASS 424.48622
SMILES CC(C)=CCCC(C)=CCc(c1)c(O)c(O)cc1C(C2)Oc(c3)c(c(O)cc(O)3)C(=O)2
M END
