Mol:FLIEBANI0001
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
27 30 0 0 0 0 0 0 0 0999 V2000
-2.8957 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7831 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7831 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 -0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4520 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 1.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4520 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7758 -0.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 -0.7004 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 2 0 0 0 0
9 5 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 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 10 1 0 0 0 0
7 16 1 0 0 0 0
17 1 1 0 0 0 0
11 16 1 0 0 0 0
8 18 1 0 0 0 0
18 9 1 0 0 0 0
18 19 2 0 0 0 0
14 20 1 0 0 0 0
13 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
3 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 29
M SMT 1 OCH3
M SBV 1 29 -7.8449 4.3469
S SKP 8
ID FLIEBANI0001
KNApSAcK_ID C00010058
NAME 3,9-Dihydroxy-1-methoxy-8-prenylcoumestan
CAS_RN 128351-78-0
FORMULA C21H18O6
EXACTMASS 366.110338308
AVERAGEMASS 366.36402
SMILES COc(c4)c(c31)c(cc(O)4)OC(c(c(c(o3)2)cc(c(O)c2)CC=C(C)C)1)=O
M END
</pre>
