Mol:FL5F1GGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-0.3675 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3675 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 -1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4138 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4138 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9236 0.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 -1.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -0.4651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2103 -1.0287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5955 -0.7896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0022 -0.7832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4333 -0.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0613 -0.5775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1144 -0.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -1.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 -0.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3489 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 0.9569 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
16 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
15 30 1 0 0 0 0
14 31 1 0 0 0 0
26 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 CH2OH
M SVB 1 35 -3.3489 0.1828
S SKP 8
ID FL5F1GGS0001
KNApSAcK_ID C00005628
NAME Robinetin 7-glucoside
CAS_RN -
FORMULA C21H20O12
EXACTMASS 464.095476104
AVERAGEMASS 464.37629999999996
SMILES [C@H](Oc(c4)cc(c3c4)OC(=C(C3=O)O)c(c2)cc(O)c(O)c(O)2)(O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO
M END
