Mol:FLIAALNP0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-2.5615 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5615 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8926 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8926 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4094 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4094 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8926 -0.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -0.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 -1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1178 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1176 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6741 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6741 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6741 1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3768 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1920 -1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 -1.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 -0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3744 -1.3574 0.0000 O 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 5 1 0 0 0 0
8 11 1 0 0 0 0
11 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 11 1 0 0 0 0
7 17 2 0 0 0 0
3 18 1 0 0 0 0
14 19 1 0 0 0 0
20 1 1 0 0 0 0
2 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 21 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
19 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
12 31 1 0 0 0 0
S SKP 8
ID FLIAALNP0007
KNApSAcK_ID C00009519
NAME Isoauriculatin
CAS_RN 30431-67-5
FORMULA C25H24O6
EXACTMASS 420.1572885
AVERAGEMASS 420.45446
SMILES C(=C4)c(c3OC4(C)C)c(O)c(c(c3)1)C(C(c(c2)c(O)cc(c2)OCC=C(C)C)=CO1)=O
M END
