Mol:FL1A3CGS0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
0.0911 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4281 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4281 -0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0137 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 0.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2402 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5404 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2402 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 -0.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 -1.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 0.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 0.4860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2549 -0.0039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7204 0.2039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2047 0.2095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5795 0.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0471 0.3376 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.2170 0.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 -0.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4142 -0.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0217 1.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1685 1.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2507 1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
8 11 2 0 0 0 0
11 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
15 18 1 0 0 0 0
7 19 2 0 0 0 0
16 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 10 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
3 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 30 31
M SBL 2 1 33
M SMT 2 CH2OH
M SVB 2 33 -3.4455 1.1218
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 -0.1685 1.0638
S SKP 8
ID FL1A3CGS0007
KNApSAcK_ID C00008056
NAME Leptosin
CAS_RN 486-23-7
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES O(C)c(c23)c(ccc2c(c(=Cc(c4)ccc(O)c4O)o3)=O)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O
M END
