Mol:FLIBALNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-1.7681 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 -0.0520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2337 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 0.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 -1.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 -1.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -0.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1321 -1.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 2.0106 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 12 2 0 0 0 0
15 18 1 0 0 0 0
3 19 1 0 0 0 0
13 20 1 0 0 0 0
20 21 1 0 0 0 0
1 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 24
M SMT 2 OCH3
M SVB 2 24 -2.1253 1.1446
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 0.4788 -0.9456
S SKP 8
ID FLIBALNS0001
KNApSAcK_ID C00002513
NAME Cajanol
CAS_RN 61020-70-0
FORMULA C17H16O6
EXACTMASS 316.094688244
AVERAGEMASS 316.30534
SMILES COc(c3)cc(O2)c(c(O)3)C(=O)C(C2)c(c1)c(OC)cc(O)c1
M END
