Mol:FLIFWYNS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
27 30 0 0 0 0 0 0 0 0999 V2000
-2.0044 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0044 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2208 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2208 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -1.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 -0.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -1.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 -0.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -2.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0785 0.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 2.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 0.7783 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 2 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 2 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 11 1 0 0 0 0
9 17 1 0 0 0 0
7 18 2 0 0 0 0
16 19 1 0 0 0 0
19 17 1 0 0 0 0
20 1 1 0 0 0 0
3 21 1 0 0 0 0
2 22 1 0 0 0 0
14 23 1 0 0 0 0
17 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 4 24 25 26 27
M SBL 1 1 27
M SMT 1 ^OCOCH3
M SBV 1 27 -4.6793 3.9017
S SKP 8
ID FLIFWYNS0005
KNApSAcK_ID C00009988
NAME Repenol;6a,12a-Dehydro-3,9,10,11-tetrahydroxy-6-acetoxyrotenone
CAS_RN 128486-16-8
FORMULA C18H12O9
EXACTMASS 372.048131982
AVERAGEMASS 372.28247999999996
SMILES O(c12)C(C(O3)=C(C(c(c4O)c3cc(c4O)O)=O)c1ccc(O)c2)OC(C)=O
M END
