Mol:FL3FCADS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-2.4956 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3830 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3830 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 0.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 -1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 -1.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4094 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9956 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9956 1.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4094 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2935 1.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 -1.1805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5334 -1.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0178 -1.4486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3165 -1.5311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8115 -1.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 -1.3455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-5.5608 -1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1757 -1.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7084 -1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 1.7372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.3329 1.2161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9114 1.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 1.2161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7942 1.7372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2157 1.5719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.0750 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2573 2.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2283 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8529 0.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3529 1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6930 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6930 0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4360 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5792 -0.0141 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
3 12 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
2 23 1 0 0 0 0
22 28 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
30 19 1 0 0 0 0
1 38 1 0 0 0 0
38 39 1 0 0 0 0
32 40 1 0 0 0 0
40 41 1 0 0 0 0
25 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 42 43
M SBL 3 1 46
M SMT 3 CH2OH
M SVB 3 46 -4.7214 -0.9592
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 40 41
M SBL 2 1 44
M SMT 2 CH2OH
M SVB 2 44 4.8463 1.2428
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 38 39
M SBL 1 1 42
M SMT 1 OCH3
M SVB 1 42 -2.8529 0.3252
S SKP 8
ID FL3FCADS0001
KNApSAcK_ID C00006263
NAME Flavocommelin; Flavocommelitin 4'-beta-D-glucopyranoside;Swertisin 4'-beta-D-glucopyranoside
CAS_RN 16049-42-6
FORMULA C28H32O15
EXACTMASS 608.174120354
AVERAGEMASS 608.54468
SMILES c(O[C@H](O5)C(O)C(O)[C@H]([C@H]5CO)O)(c4)ccc(c4)C(O1)=CC(c(c2O)c1cc(OC)c([C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O)2)=O
M END
