Mol:FL3FAADS0044
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
53 58 0 0 0 0 0 0 0 0999 V2000
3.9265 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2121 0.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2121 -1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 -1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2121 -1.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8358 -1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4232 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 -1.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 -2.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2439 -1.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0423 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7963 -2.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.4424 -0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1569 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1569 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4424 1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7279 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8403 1.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 -2.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0201 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3924 0.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8948 2.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5425 1.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3664 1.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7789 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6039 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0164 1.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7789 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8403 1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
42 38 1 0 0 0 0
S SKP 8
ID FL3FAADS0044
KNApSAcK_ID C00014077
NAME Isovitexin 7-O-(6'''-O-E-p-coumaroyl)glucoside
CAS_RN 496788-49-9
FORMULA C36H36O17
EXACTMASS 740.1952497259999
AVERAGEMASS 740.66084
SMILES Oc(c(C(C(O)6)OC(C(C(O)6)O)CO)3)c(c2cc3OC(O4)C(C(O)C(O)C(COC(C=Cc(c5)ccc(c5)O)=O)4)O)C(C=C(O2)c(c1)ccc(O)c1)=O
M END
