Mol:FL3FCACS0019
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-0.4086 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7040 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7040 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2603 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2603 1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2603 -0.5756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 -0.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2547 2.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9620 0.0019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4464 -0.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9307 -0.2662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2295 -0.3487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7245 0.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 -0.1631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.3936 -0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0887 -0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6214 -0.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7045 -1.5243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1889 -2.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6732 -1.7925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9720 -1.8750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4670 -1.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0239 -1.6893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.2547 -1.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 -2.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3639 -2.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1515 -1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4420 1.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7658 1.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2658 2.3735 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
3 12 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 19 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
20 26 1 0 0 0 0
21 27 1 0 0 0 0
2 23 1 0 0 0 0
22 28 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 28 1 0 0 0 0
34 38 1 0 0 0 0
38 39 1 0 0 0 0
25 40 1 0 0 0 0
40 41 1 0 0 0 0
1 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 40 41
M SBL 3 1 44
M SMT 3 CH2OH
M SVB 3 44 -2.4876 0.7576
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 38 39
M SBL 2 1 42
M SMT 2 CH2OH
M SVB 2 42 -3.1515 -1.2909
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 OCH3
M SVB 1 46 -0.7658 1.5075
S SKP 8
ID FL3FCACS0019
KNApSAcK_ID C00006268
NAME Spinosin
CAS_RN 72063-39-9
FORMULA C28H32O15
EXACTMASS 608.174120354
AVERAGEMASS 608.54468
SMILES C(O)C(O2)[C@H](O)[C@H](O)[C@@H]([C@@H]2c(c5OC)c(c(c(c5)4)C(=O)C=C(O4)c(c3)ccc(c3)O)O)O[C@@H]([C@@H](O)1)OC([C@H](O)[C@@H]1O)CO
M END
