Mol:FL5FACGL0061
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
55 60 0 0 0 0 0 0 0 0999 V2000
-4.6005 0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0442 -0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0442 1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 -0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 1.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 -0.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 1.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 2.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 1.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 -0.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6817 0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3239 -0.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4261 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0683 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4088 0.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3371 0.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 0.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 2.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0442 -0.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2114 1.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0550 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 -1.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 -2.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 2.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 -1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 -2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 -2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -2.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -2.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5693 -2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2114 -2.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 1.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5557 1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1634 1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5086 1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 1.5624 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
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6 1 2 0 0 0 0
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8 9 2 0 0 0 0
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10 5 1 0 0 0 0
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9 12 1 0 0 0 0
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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
19 20 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
20 18 1 0 0 0 0
18 8 1 0 0 0 0
22 21 1 1 0 0 0
15 28 1 0 0 0 0
3 29 1 0 0 0 0
1 30 1 0 0 0 0
22 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
16 35 1 0 0 0 0
33 36 1 0 0 0 0
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37 38 1 0 0 0 0
38 39 2 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
42 43 2 0 0 0 0
43 38 1 0 0 0 0
41 44 1 0 0 0 0
26 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
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49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 49 1 0 0 0 0
52 55 1 0 0 0 0
S SKP 8
ID FL5FACGL0061
KNApSAcK_ID C00005963
NAME Quercetin 3-(3'',6''-di-p-coumarylglucoside)
CAS_RN 72691-78-2
FORMULA C39H32O16
EXACTMASS 756.1690349759999
AVERAGEMASS 756.66178
SMILES O(C(C2O)C(C(OC(C(=O)6)=C(Oc(c65)cc(cc5O)O)c(c4)ccc(c4O)O)OC2COC(C=Cc(c3)ccc(c3)O)=O)O)C(=O)C=Cc(c1)ccc(c1)O
M END
