Mol:FL5FACGA0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.8877 1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7751 0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7751 1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 1.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 -0.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 2.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4438 1.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2683 0.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 -0.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6615 2.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 -1.0595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.4605 -0.7230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2756 -1.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 -2.0210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1223 -2.3576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0626 -1.7105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0451 -0.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3989 -1.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 -2.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 0.2427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5990 -0.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2361 -0.0935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8508 -0.0869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4041 0.3599 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8468 0.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 -0.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -0.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8420 -0.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 3.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 -3.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2493 -2.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 1.4635 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
8 19 1 0 0 0 0
3 20 1 0 0 0 0
21 15 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 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
16 40 1 0 0 0 0
25 41 1 0 0 0 0
41 42 1 0 0 0 0
35 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 43 44
M SBL 2 1 47
M SMT 2 CH2OH
M SVB 2 47 2.7293 0.3365
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 CH2OH
M SVB 1 45 -0.666 -3.0471
S SKP 8
ID FL5FACGA0006
KNApSAcK_ID C00005397
NAME Quercetin 3-glucosyl-(1->2)-galactoside
CAS_RN 95043-15-5
FORMULA C27H30O17
EXACTMASS 626.148299534
AVERAGEMASS 626.5169000000001
SMILES c(c5O)c(c(c(c5)3)C(C(=C(c(c4)ccc(O)c4O)O3)O[C@@H](C1O[C@H]([C@@H]2O)OC([C@H]([C@H]2O)O)CO)O[C@H](CO)[C@@H](C(O)1)O)=O)O
M END
