Mol:FL5FADGA0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-2.8374 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8374 0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7248 0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7248 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 1.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 -0.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6553 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 2.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6553 2.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 2.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 -0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 2.6709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 0.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 1.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 -1.2522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.0435 -0.9327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2191 -1.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 -2.1650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5968 -2.4845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4213 -1.8702 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4378 -0.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 -1.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4107 -2.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 -0.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9029 -0.8553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4813 -0.6303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0395 -0.6243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6339 -0.2186 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.1278 -0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2766 -0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 -1.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 -0.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2034 1.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -3.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6695 -2.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 3.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 3.9717 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
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
20 8 1 0 0 0 0
4 3 1 0 0 0 0
1 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 20 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
28 31 1 0 0 0 0
34 39 1 0 0 0 0
35 40 1 0 0 0 0
40 41 1 0 0 0 0
25 42 1 0 0 0 0
42 43 1 0 0 0 0
16 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 42 43
M SBL 3 1 46
M SMT 3 CH2OH
M SVB 3 46 0.1273 -3.0744
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 3.3603 -0.7624
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 44 45
M SBL 1 1 48
M SMT 1 OCH3
M SVB 1 48 0.9387 3.0744
S SKP 8
ID FL5FADGA0003
KNApSAcK_ID C00005534
NAME Isorhamnetin 3-glucosyl-(1->2)-galactoside
CAS_RN 117383-33-2
FORMULA C28H32O17
EXACTMASS 640.163949598
AVERAGEMASS 640.54348
SMILES OC[C@H]([C@H](O)1)O[C@@H](OC(=C4c(c5)cc(OC)c(O)c5)C(=O)c(c3O4)c(cc(c3)O)O)C(O[C@@H](O2)[C@H](O)[C@@H]([C@@H](C2CO)O)O)C1O
M END
