Mol:FLIE3ANS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 25 0 0 0 0 0 0 0 0999 V2000
-2.1039 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 0.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4292 -1.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 -1.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 0.8362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 1.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 1.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9613 1.9999 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
14 18 1 0 0 0 0
9 19 2 0 0 0 0
6 20 1 0 0 0 0
1 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 24
M SMT 1 OCH3
M SVB 1 24 -2.4612 1.1339
S SKP 8
ID FLIE3ANS0001
KNApSAcK_ID C00009764
NAME Sativol;4,9-Dihydroxy-3-methoxycoumestan;8,12-Dihydroxy-7-methoxycoumestan
CAS_RN 7331-58-0
FORMULA C16H10O6
EXACTMASS 298.047738052
AVERAGEMASS 298.24699999999996
SMILES COc(c4)c(O)c(O3)c(c4)c(o1)c(C(=O)3)c(c2)c(cc(O)c2)1
M END
