Mol:FL5FACGL0008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.5906 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5906 0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3654 0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3654 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 -0.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7577 0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3247 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3247 1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7577 2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 -0.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7043 1.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2518 -0.3195 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9386 -0.8620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5409 -0.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1469 -0.8620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4602 -0.3195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8578 -0.4916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7099 -0.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 0.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6674 -0.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0396 0.0316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6634 0.6302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0301 0.4456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4388 0.4911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8304 0.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4757 0.1937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.8510 -0.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3293 0.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 1.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9830 -0.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2587 -0.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7577 2.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 -0.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 -1.5141 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
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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
20 15 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
24 30 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
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
40 30 1 0 0 0 0
22 41 1 0 0 0 0
41 8 1 0 0 0 0
16 42 1 0 0 0 0
36 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 43 44
M SBL 1 1 47
M SMT 1 CH2OH
M SVB 1 47 2.1315 -1.634
S SKP 8
ID FL5FACGL0008
KNApSAcK_ID C00005408
NAME Quercetin 3-galactosyl-(1->6)-glucoside
CAS_RN 94595-85-4
FORMULA C27H30O17
EXACTMASS 626.148299534
AVERAGEMASS 626.5169000000001
SMILES c(c(O)5)cc(cc5O)C(O3)=C(C(c(c(O)4)c(cc(O)c4)3)=O)O[C@H](O1)C(C(O)[C@H]([C@@H](CO[C@@H]([C@H]2O)OC([C@@H]([C@H](O)2)O)CO)1)O)O
M END
