Mol:FL1CBAGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 46 0 0 0 0 0 0 0 0999 V2000
-0.9770 -0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 -1.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 -1.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1310 -1.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1310 -0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -1.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 -1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7886 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8771 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 -0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8771 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 -0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -2.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 -0.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 -2.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5307 -0.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 -0.4293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3266 -0.8836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8311 -0.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3530 -0.6857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7004 -0.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2066 -0.5199 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.6167 0.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 -0.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5472 -1.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 0.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0143 0.3741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8510 0.9108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.0312 1.5452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.4633 1.8731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6434 1.2425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4186 2.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3856 1.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3314 0.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9410 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9733 0.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -0.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 0.7902 0.0000 O 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
17 13 1 0 0 0 0
3 18 1 0 0 0 0
1 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
22 28 1 0 0 0 0
23 19 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 29 1 1 0 0 0
33 35 1 0 0 0 0
32 36 1 0 0 0 0
31 37 1 0 0 0 0
30 17 1 0 0 0 0
25 38 1 0 0 0 0
38 39 1 0 0 0 0
5 40 1 0 0 0 0
40 41 1 0 0 0 0
34 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 45
M SMT 3 CH2OH
M SVB 3 45 3.1228 1.7261
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 38 39
M SBL 2 1 41
M SMT 2 CH2OH
M SVB 2 41 -2.9276 -0.1884
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 43
M SMT 1 OCH3
M SVB 1 43 0.6847 -0.3168
S SKP 8
ID FL1CBAGS0003
KNApSAcK_ID C00007887
NAME 4,2',4'-Trihydroxy-6'-methoxychalcone 4,4'-di-beta-glucoside
CAS_RN 162440-77-9
FORMULA C28H34O15
EXACTMASS 610.189770418
AVERAGEMASS 610.56056
SMILES C(O)(C1O)[C@@H](Oc(c4)ccc(c4)C=CC(=O)c(c(OC)2)c(O)cc(O[C@H](O3)[C@@H](O)[C@@H](O)[C@@H](O)C3CO)c2)O[C@H]([C@@H](O)1)CO
M END
