Mol:FL3FECGS0041
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 47 0 0 0 0 0 0 0 0999 V2000
1.2295 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -1.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 -0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 -1.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 -0.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 -1.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 -0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9444 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4041 -0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4041 0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9444 0.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -1.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 -0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4041 0.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0250 -0.2361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5094 -0.9167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7669 -0.6279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0505 -0.6202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5711 -0.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2207 -0.4423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.8459 -0.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0782 -1.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 -1.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.6158 2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 2.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4008 2.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 2.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 1.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6807 3.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 0.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 -1.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 1.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5627 2.0089 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
19 1 1 0 0 0 0
15 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 19 1 0 0 0 0
26 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
33 37 1 0 0 0 0
33 38 1 0 0 0 0
31 39 2 0 0 0 0
35 40 2 0 0 0 0
30 41 1 0 0 0 0
41 31 1 0 0 0 0
2 42 1 0 0 0 0
16 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 46
M SMT 2 OCH3
M SVB 2 46 4.1742 1.0874
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 35 40 36
M SBL 1 1 37
M SMT 1 COOH
M SVB 1 37 -4.3281 1.3189
S SKP 8
ID FL3FECGS0041
KNApSAcK_ID C00004517
NAME 6-Hydroxyluteolin 3'-methyl ether 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside];7-[[6-O-(4-Carboxy-3-hydroxy-3-methyl-1-oxobutyl)-beta-D-glucopyranosyl]oxy]-5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
CAS_RN 151750-86-6
FORMULA C28H30O16
EXACTMASS 622.153384912
AVERAGEMASS 622.5282
SMILES COc(c(O)4)cc(cc4)C(O1)=CC(c(c2O)c1cc(O[C@H](O3)[C@H]([C@@H](O)[C@H](C(COC(=O)CC(C)(O)CC(O)=O)3)O)O)c(O)2)=O
M END
