Mol:FL1C3CGS0020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 37 0 0 0 0 0 0 0 0999 V2000
-1.3290 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3290 -0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 -0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2210 -0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2210 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 -0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4366 -0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9867 -0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 -0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9867 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -1.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 -1.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 0.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 0.5904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5828 0.1333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0842 0.3272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5646 0.3215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9527 0.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 0.4992 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.3742 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9097 -0.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 -0.1524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 -0.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 -0.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4392 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1869 1.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6017 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3162 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -0.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7956 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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 11 2 0 0 0 0
11 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 10 1 0 0 0 0
7 16 2 0 0 0 0
3 17 1 0 0 0 0
1 18 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 18 1 0 0 0 0
2 28 1 0 0 0 0
28 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
13 32 1 0 0 0 0
32 33 1 0 0 0 0
12 34 1 0 0 0 0
34 35 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 32
M SMT 4 CH2OH
M SVB 4 32 -3.5091 0.8977
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 34 35
M SBL 3 1 36
M SMT 3 OCH3
M SVB 3 36 3.2445 -0.3596
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 34
M SMT 2 OCH3
M SVB 2 34 3.6017 0.7791
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 30
M SMT 1 OCH3
M SVB 1 30 -2.0656 -0.1341
S SKP 8
ID FL1C3CGS0020
KNApSAcK_ID C00007911
NAME Okanin 3,4,3'-trimethyl ether 4'-glucoside
CAS_RN 94285-18-4
FORMULA C24H28O11
EXACTMASS 492.163161738
AVERAGEMASS 492.47252000000003
SMILES [C@H]([C@@H](O)3)(O)[C@@H](OC([C@H](O)3)CO)Oc(c1OC)ccc(C(C=Cc(c2)ccc(c2OC)OC)=O)c(O)1
M END
