Mol:FL3FABCS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-0.7658 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7658 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4594 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4594 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -0.5756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 -0.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3116 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3116 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3192 0.0019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8036 -0.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2880 -0.2662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5867 -0.3487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0817 0.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 -0.1631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7509 -0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4460 -0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 1.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9786 -0.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0617 -1.5243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5461 -2.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0305 -1.7925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3292 -1.8750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8242 -1.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 -1.6893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.6120 -1.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 -2.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 -2.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8975 2.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6120 1.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5087 -1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3056 -1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7992 1.0562 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
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
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
2 22 1 0 0 0 0
1 27 1 0 0 0 0
21 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
16 38 1 0 0 0 0
38 39 1 0 0 0 0
34 40 1 0 0 0 0
40 41 1 0 0 0 0
24 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 42 43
M SBL 3 1 46
M SMT 3 CH2OH
M SVB 3 46 -2.8448 0.7576
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 40 41
M SBL 2 1 44
M SMT 2 CH2OH
M SVB 2 44 -3.5087 -1.2909
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 38 39
M SBL 1 1 42
M SMT 1 OCH3
M SVB 1 42 3.8975 2.3281
S SKP 8
ID FL3FABCS0003
KNApSAcK_ID C00006269
NAME Isocytisoside 2''-O-glucoside
CAS_RN -
FORMULA C28H32O15
EXACTMASS 608.174120354
AVERAGEMASS 608.54468
SMILES O(C)c(c1)ccc(C(O5)=CC(c(c52)c(c([C@H](O3)[C@@H](O[C@H](O4)[C@@H](O)[C@@H](O)[C@@H](O)C4CO)[C@@H](O)[C@@H](O)C3CO)c(O)c2)O)=O)c1
M END
