Mol:FLIF1LNP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 35 0 0 0 0 0 0 0 0999 V2000
-1.5324 0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 -0.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 -0.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 0.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -0.1015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3307 0.4364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1350 0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2623 -0.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2623 -1.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1349 -1.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -0.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2494 1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5509 1.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2623 0.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 0.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 0.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 -1.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7045 -1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -0.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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 2 0 0 0 0
11 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 12 1 0 0 0 0
7 17 2 0 0 0 0
8 18 1 1 0 0 0
6 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 1 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
12 25 1 0 0 0 0
25 26 1 0 0 0 0
26 9 1 0 0 0 0
9 27 1 1 0 0 0
14 28 1 0 0 0 0
28 29 1 0 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 30 31
M SBL 2 1 34
M SMT 2 OCH3
M SVB 2 34 1.8364 -1.1145
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 0.7806 -1.3116
S SKP 8
ID FLIF1LNP0001
KNApSAcK_ID C00002522
NAME (-)-cis-Deguelin
CAS_RN 522-17-8
FORMULA C23H22O6
EXACTMASS 394.141638436
AVERAGEMASS 394.41718000000003
SMILES c(c5)([C@@]14[H])c(cc(c5OC)OC)OC[C@]1(Oc(c3C4=O)c(C=2)c(cc3)OC(C2)(C)C)[H]
M END
