Mol:FL5FECGL0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-1.1750 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0624 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0624 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 -1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0502 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0502 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 0.1829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 -1.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6063 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6063 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7311 0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4444 -1.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -1.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 1.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 -0.3568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0177 -0.9203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4030 -0.6812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8097 -0.6748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2408 -0.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -0.4692 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.9219 -0.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4207 -1.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 -1.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 -0.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.6941 -1.4335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2726 -1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8546 -1.4335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1555 -0.9125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5770 -1.0778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.4363 -1.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6184 -0.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5895 -1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 1.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7311 -1.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 -2.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1564 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 1.0652 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
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 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 18 1 0 0 0 0
31 32 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 31 1 0 0 0 0
31 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
32 19 1 0 0 0 0
15 40 1 0 0 0 0
2 41 1 0 0 0 0
34 42 1 0 0 0 0
42 43 1 0 0 0 0
27 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 44 45
M SBL 2 1 48
M SMT 2 CH2OH
M SVB 2 48 -4.1564 0.2911
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 CH2OH
M SVB 1 46 4.2076 -1.4068
S SKP 8
ID FL5FECGL0002
KNApSAcK_ID C00005634
NAME Quercetagetin 3,7-diglucoside
CAS_RN 65180-48-5
FORMULA C27H30O18
EXACTMASS 642.143214156
AVERAGEMASS 642.5163
SMILES C([C@H]([C@@H]5O)O[C@H](C(O)C(O)5)OC(C4=O)=C(Oc(c34)cc(c(c(O)3)O)O[C@@H]([C@H]2O)OC(CO)[C@H](O)[C@@H]2O)c(c1)ccc(O)c(O)1)O
M END
