Mol:FLIDBDNP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
28 32 0 0 0 0 0 0 0 0999 V2000
-1.8526 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8526 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1837 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1837 1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9287 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9287 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5235 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1183 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1183 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5235 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1778 -0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4270 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -1.2648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 -0.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0182 -0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 0.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4270 -0.3044 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 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
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
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 2 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
14 24 1 0 0 0 0
3 25 1 0 0 0 0
25 26 1 0 0 0 0
15 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 29
M SMT 1 OCH3
M SBV 1 29 -6.4305 4.4455
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 31
M SMT 2 OCH3
M SBV 2 31 -5.3999 4.9491
S SKP 8
ID FLIDBDNP0001
KNApSAcK_ID C00009661
NAME Desmodin
CAS_RN 56257-27-3
FORMULA C22H22O6
EXACTMASS 382.141638436
AVERAGEMASS 382.40648000000004
SMILES C(O1)(C=Cc(c2OC)c1cc(O3)c2C(O5)C(c(c54)cc(OC)c(O)c4)C3)(C)C
M END
