Mol:FL5FECGS0032
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-1.1019 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 0.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 -1.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8133 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8133 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 -1.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5913 -1.3453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2201 -1.8353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6856 -1.6274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1698 -1.6218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5446 -1.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0122 -1.4938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1822 -1.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5705 -2.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 -2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2101 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1657 -0.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 0.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3906 1.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1051 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9893 -0.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 -1.4583 0.0000 C 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
3 18 1 0 0 0 0
16 19 1 0 0 0 0
2 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
1 32 1 0 0 0 0
32 33 1 0 0 0 0
15 34 1 0 0 0 0
34 35 1 0 0 0 0
8 36 1 0 0 0 0
36 37 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 30 31
M SBL 4 1 33
M SMT 4 CH2OH
M SVB 4 33 -3.2101 -0.6273
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 36 37
M SBL 3 1 39
M SMT 3 OCH3
M SVB 3 39 1.3221 -0.6647
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 3.3906 1.493
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 -1.4592 0.8027
S SKP 8
ID FL5FECGS0032
KNApSAcK_ID C00005678
NAME Oxyayanin B 6-glucoside
CAS_RN 71827-16-2
FORMULA C24H26O13
EXACTMASS 522.137340918
AVERAGEMASS 522.45544
SMILES C(C([C@H](O)1)O[C@@H](Oc(c4O)c(OC)cc(c43)OC(=C(OC)C3=O)c(c2)ccc(c2O)OC)[C@H]([C@H]1O)O)O
M END
