Mol:FLIA1AGI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
47 51 0 0 0 0 0 0 0 0999 V2000
-0.7282 1.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1719 0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9405 0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9405 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 -0.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 1.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1717 0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 -0.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6704 -0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6704 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2217 -1.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7731 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7731 -0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2217 0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 1.0519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4858 0.5948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9872 0.7887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4676 0.7830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8557 1.1436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 0.9607 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.5303 0.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0256 0.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 0.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 -0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -0.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 -0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0579 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7342 -0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2984 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8626 -0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8626 -1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2984 -1.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7342 -1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4259 -1.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3244 0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3244 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 1.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 1.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 -1.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5051 -1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3032 1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4725 2.2924 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 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 13 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
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 1 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 32 1 0 0 0 0
35 38 1 0 0 0 0
17 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
16 44 1 0 0 0 0
44 45 1 0 0 0 0
24 46 1 0 0 0 0
46 47 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 46 47
M SBL 2 1 50
M SMT 2 CH2OH
M SVB 2 50 -2.1073 1.2998
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 44 45
M SBL 1 1 48
M SMT 1 OCH3
M SVB 1 48 3.9672 -0.907
S SKP 8
ID FLIA1AGI0001
KNApSAcK_ID C00010173
NAME 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside)
CAS_RN 126654-66-8
FORMULA C36H36O11
EXACTMASS 644.225761994
AVERAGEMASS 644.66444
SMILES O(C(C=Cc(c5)ccc(O)c5)=O)[C@@H]([C@@H](O)1)[C@H](Oc(c2)ccc(C(=O)3)c2OC=C3c(c4)cc(c(OC)c4)CC=C(C)C)OC(CO)[C@@H]1O
M END
