Mol:FL5FACGS0051
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
52 57 0 0 0 0 0 0 0 0999 V2000
-3.2350 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2350 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 -0.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3093 1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 2.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3093 2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 -0.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7299 1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 0.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 0.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 -0.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3077 -0.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 -1.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3872 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 3.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7615 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7615 0.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 -0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 -0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 -0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5181 -2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7744 -2.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 -2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8398 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -2.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6315 -2.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8954 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6315 -3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4220 -2.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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26 27 1 1 0 0 0
27 22 1 1 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
26 21 1 0 0 0 0
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33 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 35 1 0 0 0 0
38 41 1 0 0 0 0
30 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 46 1 0 0 0 0
49 52 1 0 0 0 0
S SKP 8
ID FL5FACGS0051
KNApSAcK_ID C00005967
NAME Quercetin 3-(2''-p-hydroxybenzoyl-4''-p-coumarylrhamnoside)
CAS_RN 126149-76-6
FORMULA C37H30O15
EXACTMASS 714.15847029
AVERAGEMASS 714.6251
SMILES O=C(OC(C(OC(=C(c(c6)cc(O)c(c6)O)5)C(c(c4O5)c(O)cc(O)c4)=O)3)C(C(C(C)O3)OC(=O)C=Cc(c2)ccc(c2)O)O)c(c1)ccc(O)c1
M END
