Mol:FL5FA9GS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-0.5461 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5461 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8021 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8021 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1022 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0732 -1.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 -0.3553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3889 -0.9188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7741 -0.6798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1809 -0.6734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6119 -0.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2399 -0.4677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.2930 -0.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0544 -0.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 -1.2711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4752 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8056 1.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2351 -0.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 -0.8157 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
1 18 1 0 0 0 0
8 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 18 1 0 0 0 0
16 30 1 0 0 0 0
30 31 1 0 0 0 0
26 32 1 0 0 0 0
32 33 1 0 0 0 0
14 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 32 33
M SBL 3 1 35
M SMT 3 CH2OH
M SVB 3 35 -3.4752 0.2581
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 3.5787 -0.022
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 3.0855 1.7424
S SKP 8
ID FL5FA9GS0005
KNApSAcK_ID C00005626
NAME Lagotiside
CAS_RN 123914-42-1
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES C(c(c4)cc(cc(OC)4)OC)(=C3O)Oc(c1)c(C3=O)c(cc1O[C@@H]([C@H]2O)OC(CO)[C@@H]([C@@H]2O)O)O
M END
