Mol:FL3FABDS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-0.9089 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9089 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3526 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3526 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 -0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 -2.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4650 -0.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1278 1.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4765 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4696 -0.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3113 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 1.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1119 0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3526 -2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9551 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0494 -1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 -1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 -1.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3761 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4689 -1.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1626 -1.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -1.9129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0990 1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 0.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4689 -0.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 -0.6945 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
1 12 1 0 0 0 0
13 14 1 1 0 0 0
14 15 1 1 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
6 16 1 0 0 0 0
3 22 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 23 1 0 0 0 0
9 23 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 12 1 0 0 0 0
18 38 1 0 0 0 0
38 39 1 0 0 0 0
26 40 1 0 0 0 0
40 41 1 0 0 0 0
34 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 38 39
M SBL 1 1 42
M SMT 1 CH2OH
M SBV 1 42 -5.2620 5.9293
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 40 41
M SBL 2 1 44
M SMT 2 OCH3
M SBV 2 44 -5.3720 5.8658
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 SBV 3 46 -6.3563 6.3118
S SKP 8
ID FL3FABDS0002
KNApSAcK_ID C00006279
NAME Cytisoside 7-O-glucoside
CAS_RN 18456-23-0
FORMULA C28H32O15
EXACTMASS 608.174120354
AVERAGEMASS 608.54468
SMILES C(C(O)5)(O)C(O)C(OC(CO)5)c(c12)c(OC(C(O)4)OC(CO)C(O)C4O)cc(O)c1C(=O)C=C(c(c3)ccc(OC)c3)O2
M END
