Mol:FLIE1CNS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 26 0 0 0 0 0 0 0 0999 V2000
-2.3616 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 1.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -1.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3414 -1.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 0.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9179 -0.0590 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
18 1 1 0 0 0 0
12 17 1 0 0 0 0
9 19 2 0 0 0 0
14 20 1 0 0 0 0
20 21 1 0 0 0 0
15 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 25
M SMT 2 OCH3
M SVB 2 25 2.2035 0.3535
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 23
M SMT 1 OCH3
M SVB 1 23 1.8462 -0.8826
S SKP 8
ID FLIE1CNS0004
KNApSAcK_ID C00009768
NAME 3-Hydroxy-8,9-dimethoxycoumestan
CAS_RN 5252-40-4
FORMULA C17H12O6
EXACTMASS 312.063388116
AVERAGEMASS 312.27358
SMILES COc(c4)c(OC)cc(c43)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1
M END
