Mol:FL5FACGL0015
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.2668 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2668 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1542 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1542 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9584 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9584 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 -0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 -1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3996 1.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 -1.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4701 -0.8677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.1692 -1.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7477 -1.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 -1.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6306 -0.8677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0521 -1.0330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9114 -1.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0935 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -0.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9005 0.1304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5293 -0.3595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9948 -0.1517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4791 -0.1461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8539 0.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3215 -0.0180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.4716 0.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8797 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 -0.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5293 -1.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5293 -2.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5117 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 1.0897 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
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 21 1 0 0 0 0
26 41 1 0 0 0 0
41 42 1 0 0 0 0
37 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 -3.5117 0.7991
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 3.6827 -1.362
S SKP 8
ID FL5FACGL0015
KNApSAcK_ID C00005427
NAME Quercetin 3,7-diglucoside
CAS_RN 6892-74-6
FORMULA C27H30O17
EXACTMASS 626.148299534
AVERAGEMASS 626.5169000000001
SMILES O=C(c31)C(O[C@@H](C(O)5)O[C@@H]([C@@H](C(O)5)O)CO)=C(c(c4)ccc(O)c4O)Oc1cc(cc3O)O[C@@H]([C@@H](O)2)OC(CO)[C@H](O)[C@@H]2O
M END
