Mol:FLIEECNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
26 30 0 0 0 0 0 0 0 0999 V2000
-2.2358 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7350 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7350 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 1.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 -0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 -0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 -0.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5931 1.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0931 2.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 -0.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4015 -0.8491 0.0000 C 0 0 0 0 0 0 0 0 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
8 9 1 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 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 16 1 0 0 0 0
16 11 2 0 0 0 0
7 17 1 0 0 0 0
1 2 1 0 0 0 0
12 17 1 0 0 0 0
9 18 2 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 15 1 0 0 0 0
2 22 1 0 0 0 0
1 23 1 0 0 0 0
23 24 1 0 0 0 0
3 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 25 26
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 -2.1159 -0.4366
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 23 24
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 -2.5931 1.3062
S SKP 8
ID FLIEECNS0001
KNApSAcK_ID C00009772
NAME 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan
CAS_RN 35930-41-7
FORMULA C18H12O8
EXACTMASS 356.05321735999996
AVERAGEMASS 356.28308
SMILES c(c5OC)c(O4)c(c(c5O)OC)c(o1)c(C4=O)c(c3)c(cc(c32)OCO2)1
M END
