Mol:FLIAEAGS0010
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-3.4451 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1792 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1792 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 1.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 -0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6029 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6029 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0515 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4998 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4998 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0515 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8691 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 -0.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 -0.6173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9314 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5099 -0.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0919 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3928 -0.6173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8143 -0.7825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.6736 -0.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 -0.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 0.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1325 0.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9543 0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 -1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 -2.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8023 1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3022 2.3902 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 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 3 1 0 0 0 0
1 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
5 11 2 0 0 0 0
6 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
18 15 1 0 0 0 0
10 19 1 0 0 0 0
20 21 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 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 18 1 0 0 0 0
9 29 1 0 0 0 0
29 30 1 0 0 0 0
23 31 1 0 0 0 0
31 32 1 0 0 0 0
1 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 31 32
M SBL 3 1 34
M SMT 3 CH2OH
M SVB 3 34 3.4449 -1.1116
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 OCH3
M SVB 2 36 -3.8023 1.5241
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -4.1593 0.3554
S SKP 8
ID FLIAEAGS0010
KNApSAcK_ID C00010171
NAME 7-O-Methyltectorigenin 4'-O-galactoside
CAS_RN 116988-14-8
FORMULA C23H24O11
EXACTMASS 476.13186161
AVERAGEMASS 476.43006
SMILES c(c3O[C@@H](C(O)4)O[C@H](CO)[C@H](O)C4O)cc(cc3)C(C1=O)=COc(c2)c1c(c(OC)c2OC)O
M END
</pre>
