Mol:FL5FECGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-0.5738 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5738 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5388 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5388 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2075 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7745 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3415 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3415 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7745 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2075 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1299 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 -1.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7745 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9083 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1299 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4309 0.0593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0040 -0.5043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3892 -0.2652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7960 -0.2588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2271 0.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 -0.0531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9081 0.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6696 -0.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0370 -0.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1426 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5094 1.4812 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
16 21 1 0 0 0 0
15 22 1 0 0 0 0
2 23 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 29 1 0 0 0 0
29 24 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 0 0 0 0
27 18 1 0 0 0 0
29 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 CH2OH
M SVB 1 36 -3.1426 0.7072
S SKP 8
ID FL5FECGS0002
KNApSAcK_ID C00005633
NAME Quercetagetin 7-glucoside
CAS_RN 548-75-4
FORMULA C21H20O13
EXACTMASS 480.090390726
AVERAGEMASS 480.37569999999994
SMILES [C@@H]([C@@H]1Oc(c4O)cc(O2)c(c4O)C(C(O)=C2c(c3)cc(c(O)c3)O)=O)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
