Mol:FL5FABGI0016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-2.4246 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 -1.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4906 0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4906 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 1.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 -1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 -0.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 -1.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0448 -2.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8455 -1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0448 -0.7684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3862 -1.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 -2.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 -2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 -1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 1.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 2.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9241 2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9807 0.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 1.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 1.2220 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
7 11 2 0 0 0 0
9 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 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
8 19 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 20 1 1 0 0 0
25 26 1 0 0 0 0
20 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
24 19 1 0 0 0 0
6 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
1 36 1 0 0 0 0
15 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 37 38
M SBL 1 1 40
M SMT 1 OCH3
M SBV 1 40 -5.7286 4.9075
S SKP 8
ID FL5FABGI0016
KNApSAcK_ID C00005833
NAME Icaritin 3-rhamnoside
CAS_RN 108195-76-2
FORMULA C27H32O11
EXACTMASS 532.194461866
AVERAGEMASS 532.53638
SMILES c(c(O)1)c(O)c(c(O3)c1C(C(=C3c(c4)ccc(OC)c4)OC(C(O)2)OC(C)C(C(O)2)O)=O)CCC(C)(C)O
M END
