Mol:FL4DALNI0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 35 0 0 0 0 0 0 0 0999 V2000
-1.0760 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4866 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4866 -0.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4866 -1.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5436 -1.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1570 0.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5827 -0.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1570 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 0.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 -1.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2949 -1.7841 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
3 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 4 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 6 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 17 2 0 0 0 0
17 12 1 0 0 0 0
8 18 1 1 0 0 0
15 19 1 0 0 0 0
6 20 1 0 0 0 0
5 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
22 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
17 31 1 0 0 0 0
2 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 34
M SMT 1 OCH3
M SBV 1 34 -7.7400 4.0861
S SKP 8
ID FL4DALNI0004
KNApSAcK_ID C00008650
NAME Kushenol I
CAS_RN 99119-69-4
FORMULA C26H30O7
EXACTMASS 454.199153314
AVERAGEMASS 454.5122
SMILES COc(c1)c(C(=O)2)c(OC(c(c3)c(cc(O)c3)O)C(O)2)c(c1O)CC(C(C)=C)CC=C(C)C
M END
