Mol:FL2FAAGS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-1.3928 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3928 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8324 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8324 0.7174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2761 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5224 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5224 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0894 2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 -0.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7047 -1.2823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3606 -1.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8650 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3869 -1.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7344 -1.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 -1.3729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.1471 -1.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 -2.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 -2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4194 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3871 -0.4712 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
7 17 2 0 0 0 0
18 1 1 0 0 0 0
14 19 1 0 0 0 0
3 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 20 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 CH2OH
M SVB 1 33 -2.4194 -0.7233
S SKP 8
ID FL2FAAGS0004
KNApSAcK_ID C00008204
NAME Floribundoside
CAS_RN 529-41-9
FORMULA C21H22O10
EXACTMASS 434.121296924
AVERAGEMASS 434.39338
SMILES [C@@H]([C@@H]1Oc(c4)c(C(=O)3)c(cc(O)4)OC(C3)c(c2)ccc(O)c2)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
