Mol:FL1DA9NC0001
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
2.8570 -4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3303 -3.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 -3.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7562 -2.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2830 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 -3.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7434 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1822 -2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7004 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2147 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2147 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7004 0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 -2.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 -2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 -4.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9108 -4.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4855 -4.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5308 -5.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0013 -5.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4265 -5.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3812 -4.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 -4.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 -4.5825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7594 -2.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8530 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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 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
3 16 1 0 0 0 0
7 17 2 0 0 0 0
6 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 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
20 25 1 0 0 0 0
1 26 1 0 0 0 0
5 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 29
M SMT 1 OCH3
M SVB 1 29 0.1854 0.0442
S SKP 8
ID FL1DA9NC0001
KNApSAcK_ID C00000974
NAME Isouvaretin
CAS_RN 61463-03-4
FORMULA C23H22O5
EXACTMASS 378.146723814
AVERAGEMASS 378.41778000000005
SMILES COc(c1C(=O)CCc(c3)cccc3)c(Cc(c2)c(ccc2)O)c(O)cc1O
M END
</pre>
