Mol:FL5FALGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-2.3956 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3956 -1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 -1.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 -1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 -0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 -1.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 -1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 -0.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 -1.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 -0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9527 -0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5197 -0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5197 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9527 0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 -2.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 1.7801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 1.8760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9202 1.1745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2682 1.0741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7512 0.7831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9090 1.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 1.4907 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.3685 1.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 0.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1214 1.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7528 0.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6956 -1.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 -2.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1038 0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3857 -0.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2518 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 2.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 1.6694 0.0000 O 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
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
19 20 1 0 0 0 0
17 28 1 0 0 0 0
28 23 1 0 0 0 0
1 29 1 0 0 0 0
29 30 1 0 0 0 0
8 31 1 0 0 0 0
31 32 1 0 0 0 0
15 33 1 0 0 0 0
33 34 1 0 0 0 0
14 35 1 0 0 0 0
35 36 1 0 0 0 0
25 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 37 38
M SBL 5 1 40
M SMT 5 CH2OH
M SVB 5 40 -1.2561 2.0819
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 35 36
M SBL 4 1 38
M SMT 4 OCH3
M SVB 4 38 1.7293 -0.3614
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 33 34
M SBL 3 1 36
M SMT 3 OCH3
M SVB 3 36 2.1038 0.8184
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 OCH3
M SVB 2 34 0.0285 -1.3249
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -2.7528 0.1425
S SKP 8
ID FL5FALGS0003
KNApSAcK_ID C00005724
NAME Chrysosplenoside E
CAS_RN 27625-90-7
FORMULA C25H28O13
EXACTMASS 536.152990982
AVERAGEMASS 536.48202
SMILES O(c(c4OC)cc(c(c4)C(=C3OC)Oc(c2)c(C(=O)3)c(O)cc(OC)2)O[C@@H]([C@H]1O)OC([C@H](O)[C@@H]1O)CO)C
M END
