Mol:FL5FADGA0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-3.6341 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6341 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 -1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7084 0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1414 -0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1414 1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7084 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 -1.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2915 1.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2986 0.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9649 -1.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 1.6224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.0707 1.1014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6492 1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 1.1014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5320 1.6224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9535 1.4571 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8128 1.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 1.9317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 1.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 -0.9351 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0331 -1.4561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5454 -1.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 -1.4561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4283 -0.9351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8498 -1.1004 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.2909 -1.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8913 -0.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4283 -0.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 -0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 1.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5833 2.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 -1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 -2.5734 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
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
19 15 1 0 0 0 0
4 3 1 0 0 0 0
1 20 1 0 0 0 0
21 8 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 19 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
32 21 1 0 0 0 0
25 40 1 0 0 0 0
40 41 1 0 0 0 0
16 42 1 0 0 0 0
42 43 1 0 0 0 0
34 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 44 45
M SBL 3 1 48
M SMT 3 CH2OH
M SVB 3 48 1.4804 -1.4294
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 3.5841 1.1281
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 0.142 1.739
S SKP 8
ID FL5FADGA0010
KNApSAcK_ID C00005560
NAME Isorhamnetin 3-galactoside-4'-glucoside
CAS_RN 72688-56-3
FORMULA C28H32O17
EXACTMASS 640.163949598
AVERAGEMASS 640.54348
SMILES C(C5O)([C@@H](O[C@@H]([C@@H]5O)CO)Oc(c4)c(OC)cc(c4)C(=C(O[C@H](O3)C(C([C@@H](O)[C@H]3CO)O)O)2)Oc(c1)c(C(=O)2)c(cc1O)O)O
M END
