Mol:FL3FE9GS0009
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
− | 0.9305 -0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9305 -0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9305 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9305 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3816 -1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3816 -1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8326 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8326 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8326 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8326 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3816 -0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3816 -0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2837 -1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2837 -1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7347 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7347 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7347 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7347 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2837 -0.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2837 -0.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2837 -1.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2837 -1.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1856 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1856 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6454 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6454 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1051 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1051 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1051 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1051 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6454 0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6454 0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1856 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1856 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3816 -1.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3816 -1.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4692 -0.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4692 -0.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2622 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2622 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7466 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7466 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0041 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0041 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2876 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2876 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8082 -0.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8082 -0.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4578 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4578 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9760 -0.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9760 -0.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5504 -1.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5504 -1.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5786 -1.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5786 -1.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0955 0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0955 0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0955 0.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0955 0.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5795 1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5795 1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1099 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1099 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6195 1.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6195 1.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1051 0.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1051 0.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6195 1.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6195 1.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5795 1.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5795 1.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4446 -1.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4446 -1.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
− | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
− | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
− | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
− | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
− | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
− | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
− | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
− | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
− | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
− | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
− | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
− | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
− | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
− | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
− | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
− | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
− | 19 1 1 0 0 0 0 | + | 19 1 1 0 0 0 0 |
− | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
− | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
− | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
− | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
− | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 23 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
− | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
− | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
− | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
− | 31 36 2 0 0 0 0 | + | 31 36 2 0 0 0 0 |
− | 2 37 1 0 0 0 0 | + | 2 37 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FE9GS0009 | + | ID FL3FE9GS0009 |
− | KNApSAcK_ID C00004481 | + | KNApSAcK_ID C00004481 |
− | NAME 5,6,7-Trihydroxyflavone 7-(6''-malonylglucoside) | + | NAME 5,6,7-Trihydroxyflavone 7-(6''-malonylglucoside) |
− | CAS_RN - | + | CAS_RN - |
− | FORMULA C24H22O13 | + | FORMULA C24H22O13 |
− | EXACTMASS 518.10604079 | + | EXACTMASS 518.10604079 |
− | AVERAGEMASS 518.42368 | + | AVERAGEMASS 518.42368 |
− | SMILES O=C(C=3)c(c(OC3c(c4)cccc4)2)c(c(O)c(c2)OC(O1)C(C(O)C(O)C1COC(=O)CC(O)=O)O)O | + | SMILES O=C(C=3)c(c(OC3c(c4)cccc4)2)c(c(O)c(c2)OC(O1)C(C(O)C(O)C1COC(=O)CC(O)=O)O)O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 37 40 0 0 0 0 0 0 0 0999 V2000 0.9305 -0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 -1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 -0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 -1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 -0.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 -1.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 -1.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 -0.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -0.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 -0.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 -1.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 -1.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 0.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 1.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 0.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 1.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 1.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 -1.2188 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 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 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 19 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 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 33 35 1 0 0 0 0 31 36 2 0 0 0 0 2 37 1 0 0 0 0 S SKP 8 ID FL3FE9GS0009 KNApSAcK_ID C00004481 NAME 5,6,7-Trihydroxyflavone 7-(6''-malonylglucoside) CAS_RN - FORMULA C24H22O13 EXACTMASS 518.10604079 AVERAGEMASS 518.42368 SMILES O=C(C=3)c(c(OC3c(c4)cccc4)2)c(c(O)c(c2)OC(O1)C(C(O)C(O)C1COC(=O)CC(O)=O)O)O M END