Mol:FL1CE9NS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 23 0 0 0 0 0 0 0 0999 V2000
-2.0511 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 -0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 -0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 -0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 -0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2863 -0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 -0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 -0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2863 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -1.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 -1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0725 0.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2167 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7801 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 0.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 1.8406 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 1 0 0 0 0
8 9 2 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
7 16 2 0 0 0 0
3 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
19 20 1 0 0 0 0
1 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 22
M SMT 2 OCH3
M SVB 2 22 -2.4083 0.9745
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 20
M SMT 1 OCH3
M SVB 1 20 -1.2167 1.2499
S SKP 8
ID FL1CE9NS0001
KNApSAcK_ID C00006959
NAME Pashanone
CAS_RN 42438-78-8
FORMULA C17H16O5
EXACTMASS 300.099773622
AVERAGEMASS 300.30593999999996
SMILES COc(c1)c(OC)c(O)c(C(=O)C=Cc(c2)cccc2)c(O)1
M END
