Mol:FL5FEAGS0016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
36 39 0 0 0 0 0 0 0 0999 V2000
-0.4794 -3.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 -3.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6163 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7279 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -2.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 -2.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 -2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 -1.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 -2.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0976 -3.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 -1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6777 -0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7914 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 -0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1082 -4.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 0.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0045 1.5650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7091 1.0533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2772 1.2157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8486 1.0533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1441 1.5650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5760 1.4027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7080 2.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 1.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 1.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -4.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0665 -4.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 -3.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 -3.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 -2.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0434 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0433 -0.0554 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 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
19 15 1 0 0 0 0
2 29 1 0 0 0 0
29 30 1 0 0 0 0
1 31 1 0 0 0 0
31 32 1 0 0 0 0
8 33 1 0 0 0 0
33 34 1 0 0 0 0
23 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 35 36
M SBL 4 1 38
M SMT 4 CH2OH
M SVB 4 38 3.1917 1.0801
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 -0.568 -1.6763
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 -3.5489 0.4166
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 -3.9061 -0.753
S SKP 8
ID FL5FEAGS0016
KNApSAcK_ID C00005332
NAME Pendulin
CAS_RN 14801-84-4
FORMULA C24H26O12
EXACTMASS 506.142426296
AVERAGEMASS 506.45604
SMILES O(C)c(c4OC)c(c(c1c4)C(C(OC)=C(c(c3)ccc(c3)O[C@@H](C(O)2)O[C@@H]([C@H](O)C(O)2)CO)O1)=O)O
M END
