Mol:FL3FAAGS0045
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
53 58 0 0 0 0 0 0 0 0999 V2000
-0.0196 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0196 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9729 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4691 -0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9653 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9653 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4691 0.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 -0.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 1.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4115 0.0498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.8045 2.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3341 2.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 2.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3318 2.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2812 3.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2834 3.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0866 -1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4941 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5253 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 18 1 0 0 0 0
15 19 1 0 0 0 0
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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
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18 24 1 0 0 0 0
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35 36 1 0 0 0 0
36 37 2 0 0 0 0
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38 39 2 0 0 0 0
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29 43 1 0 0 0 0
43 44 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 47 1 0 0 0 0
50 53 1 0 0 0 0
S SKP 8
ID FL3FAAGS0045
KNApSAcK_ID C00004185
NAME Apigenin 7-(2'',6''-di-p-coumarylglucoside)
CAS_RN 87562-08-1
FORMULA C39H32O14
EXACTMASS 724.179205732
AVERAGEMASS 724.6629800000001
SMILES C(c(c6)ccc(c6)O)=CC(=O)O[C@@H]([C@H]5O)[C@@H](OC([C@@H]5O)COC(=O)C=Cc(c4)ccc(c4)O)Oc(c3)cc(c(c(O)3)1)OC(c(c2)ccc(c2)O)=CC(=O)1
M END
