Mol:FL5FADGL0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.3246 1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2120 0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2120 1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6557 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0994 0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0994 1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6557 1.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6557 -0.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0237 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5906 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5906 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0237 2.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 -0.3262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8807 1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 2.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 0.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 -0.7790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4119 -0.3914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6250 -1.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 -1.8868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0833 -2.2745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8704 -1.5290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8904 -0.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4020 -1.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 -3.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 -0.8809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6859 -0.8809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1645 -0.3765 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9863 0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 0.3309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7822 -0.1735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4494 0.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4014 -1.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 -1.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8807 -0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1065 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1062 -2.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 3.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 4.0559 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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
15 20 1 0 0 0 0
8 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 21 1 0 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 35 1 0 0 0 0
35 36 1 1 0 0 0
36 31 1 1 0 0 0
36 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
33 40 1 0 0 0 0
35 28 1 0 0 0 0
25 41 1 0 0 0 0
41 42 1 0 0 0 0
16 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 45
M SMT 2 CH2OH
M SVB 2 45 0.886 -2.5753
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 43 44
M SBL 1 1 47
M SMT 1 OCH3
M SVB 1 47 1.3071 3.1586
S SKP 8
ID FL5FADGL0010
KNApSAcK_ID C00005547
NAME Isorhamnetin 3-neohesperidoside
CAS_RN 55033-90-4
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES [C@@H]([C@H](O)1)([C@@H](C(C)O[C@@H]1OC(C(O)2)[C@H](OC(=C4c(c5)cc(OC)c(O)c5)C(=O)c(c3O4)c(cc(c3)O)O)O[C@H](CO)[C@H](O)2)O)O
M END
