Mol:FL3FDKGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
49 53 0 0 0 0 0 0 0 0999 V2000
-1.4054 -1.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4054 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1199 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8344 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 -1.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1199 -2.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 -2.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 -1.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 -0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4524 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 -2.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 0.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5488 -0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1199 -2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4524 1.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 -0.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 2.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9623 1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9623 0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3913 1.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3913 0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 2.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1058 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3089 -0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8964 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0983 -0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3051 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7175 -0.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5156 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 -1.2118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1058 -0.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7214 -0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9281 0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7250 0.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
1 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 2 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
7 17 2 0
14 18 1 0
4 19 1 0
6 20 1 0
15 21 1 0
13 22 1 0
22 23 1 0
21 24 1 0
18 25 1 0
25 26 1 1
26 27 1 0
25 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
30 34 1 0
32 35 1 0
33 36 1 0
28 37 1 6
35 38 1 0
39 40 1 1
41 40 1 1
42 41 1 1
42 43 1 0
43 44 1 0
44 39 1 0
42 19 1 0
41 45 1 0
39 46 1 0
40 47 1 0
44 48 1 0
48 49 1 0
S SKP 9
AUTODRAW FALSE
ID FL3FDKGS0002
KNApSAcK_ID
NAME Tricin 4'-O- (threo-beta-guaiacylglyceryl) ether 7-O-glucopyranoside
CAS_RN 462100-43-2
FORMULA C33H36O16
EXACTMASS 688.200335104
AVERAGEMASS 688.62934
SMILES c(O)(c1)c(OC)cc(C(C(Oc(c(OC)5)c(OC)cc(c5)C(O4)=CC(=O)c(c43)c(cc(c3)OC(C(O)2)OC(CO)C(O)C(O)2)O)CO)O)c1
M END
