Mol:FL2FALGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.8093 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8596 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4159 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4159 0.1513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8596 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5390 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1059 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5390 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8596 -1.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6727 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2856 0.2127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9394 -0.2444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4408 -0.0505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9211 -0.0562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3093 0.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 0.1215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7308 0.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2662 -0.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1551 -0.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4052 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 1.0163 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
7 17 2 0 0 0 0
14 18 1 0 0 0 0
1 19 1 0 0 0 0
3 20 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 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 19 1 0 0 0 0
16 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 CH2OH
M SVB 1 34 -3.0882 0.8486
S SKP 8
ID FL2FALGS0001
KNApSAcK_ID C00008368
NAME Stepposide
CAS_RN 20194-60-9
FORMULA C21H22O11
EXACTMASS 450.116211546
AVERAGEMASS 450.39278
SMILES c(c(C(C4)Oc(c3C(=O)4)cc(cc(O)3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)1)cc(O)cc1O
M END
