Mol:FL5FACGL0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-3.1250 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4561 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4561 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4561 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 -0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9347 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9347 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 -1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 1.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 -1.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7895 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6738 -0.9090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.3729 -1.4300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9514 -1.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 -1.4300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8343 -0.9090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2558 -1.0742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.1151 -1.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 -0.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 -1.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 -0.0629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6629 -0.3213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0514 0.1628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5318 0.4471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9777 0.5956 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.6729 0.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -0.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6166 -0.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7895 0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3065 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2888 1.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -2.9481 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
20 8 1 0 0 0 0
4 3 1 0 0 0 0
1 21 1 0 0 0 0
16 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
24 20 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 37 1 0 0 0 0
37 32 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
30 32 1 0 0 0 0
35 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
26 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 1.7428 -1.5874
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 3.5053 0.6187
S SKP 8
ID FL5FACGL0010
KNApSAcK_ID C00005410
NAME Quercetin 3-laminaribioside
CAS_RN 171828-58-3
FORMULA C27H30O17
EXACTMASS 626.148299534
AVERAGEMASS 626.5169000000001
SMILES O=C(C(O[C@H](O5)C(O)C([C@H]([C@H]5CO)O)O[C@H]([C@H](O)4)OC([C@@H](O)[C@@H](O)4)CO)=1)c(c(O)3)c(cc(O)c3)OC1c(c2)ccc(O)c2O
M END
