Mol:FL5FECGS0051
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 47 51 0 0 0 0 0 0 0 0999 V2000 | + | 47 51 0 0 0 0 0 0 0 0999 V2000 |
− | -0.7248 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7248 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7248 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7248 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1685 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1685 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3878 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3878 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3878 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3878 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1685 -0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1685 -0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9441 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9441 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5004 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5004 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5004 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5004 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9441 -0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9441 -0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9441 -2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9441 -2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2009 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2009 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7678 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7678 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3348 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3348 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3348 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3348 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7678 0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7678 0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2009 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2009 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1685 -2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1685 -2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2198 -0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2198 -0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0637 -1.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0637 -1.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7678 1.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7678 1.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9423 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9423 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4267 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4267 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6842 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6842 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9677 -0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9677 -0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4884 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4884 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1379 -0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1379 -0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4061 -0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4061 -0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.6561 -1.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6561 -1.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.2305 -1.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2305 -1.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2587 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2587 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4226 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4226 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1544 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1544 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4338 1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4338 1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5357 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5357 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2809 -1.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2809 -1.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2081 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2081 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6075 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6075 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3444 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3444 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8184 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8184 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5553 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5553 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8184 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8184 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3444 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3444 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0301 1.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0301 1.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5558 2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5558 2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9416 0.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9416 0.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6561 0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6561 0.1422 0.0000 C 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 |
− | 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 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
− | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
− | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
− | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
− | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
− | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
− | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
− | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
− | 32 28 1 0 0 0 0 | + | 32 28 1 0 0 0 0 |
− | 25 19 1 0 0 0 0 | + | 25 19 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 |
− | 2 36 1 0 0 0 0 | + | 2 36 1 0 0 0 0 |
− | 35 37 2 0 0 0 0 | + | 35 37 2 0 0 0 0 |
− | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
− | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 40 41 2 0 0 0 0 | + | 40 41 2 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
− | 42 43 2 0 0 0 0 | + | 42 43 2 0 0 0 0 |
− | 43 38 1 0 0 0 0 | + | 43 38 1 0 0 0 0 |
− | 41 44 1 0 0 0 0 | + | 41 44 1 0 0 0 0 |
− | 42 45 1 0 0 0 0 | + | 42 45 1 0 0 0 0 |
− | 15 46 1 0 0 0 0 | + | 15 46 1 0 0 0 0 |
− | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 46 47 | + | M SAL 1 2 46 47 |
− | M SBL 1 1 50 | + | M SBL 1 1 50 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SBV 1 50 -6.2189 3.2915 | + | M SBV 1 50 -6.2189 3.2915 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FECGS0051 | + | ID FL5FECGS0051 |
− | KNApSAcK_ID C00006032 | + | KNApSAcK_ID C00006032 |
− | NAME Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside) | + | NAME Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside) |
− | CAS_RN 168293-28-5 | + | CAS_RN 168293-28-5 |
− | FORMULA C31H28O16 | + | FORMULA C31H28O16 |
− | EXACTMASS 656.137734848 | + | EXACTMASS 656.137734848 |
− | AVERAGEMASS 656.5444200000001 | + | AVERAGEMASS 656.5444200000001 |
− | SMILES Oc(c3O)c(OC(C4O)OC(COC(=O)C=Cc(c5)ccc(O)c5O)C(O)C4O)cc(c31)OC(c(c2)cc(c(OC)c2)O)=C(O)C1=O | + | SMILES Oc(c3O)c(OC(C4O)OC(COC(=O)C=Cc(c5)ccc(O)c5O)C(O)C4O)cc(c31)OC(c(c2)cc(c(OC)c2)O)=C(O)C1=O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 47 51 0 0 0 0 0 0 0 0999 V2000 -0.7248 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 -1.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 1.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6842 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 -0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6561 -1.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 -1.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -1.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6075 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3444 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3444 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 1.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 0.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 0.1422 0.0000 C 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 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 8 1 0 0 0 0 4 3 1 0 0 0 0 16 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 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 32 28 1 0 0 0 0 25 19 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 2 36 1 0 0 0 0 35 37 2 0 0 0 0 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 42 45 1 0 0 0 0 15 46 1 0 0 0 0 46 47 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 46 47 M SBL 1 1 50 M SMT 1 OCH3 M SBV 1 50 -6.2189 3.2915 S SKP 8 ID FL5FECGS0051 KNApSAcK_ID C00006032 NAME Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside) CAS_RN 168293-28-5 FORMULA C31H28O16 EXACTMASS 656.137734848 AVERAGEMASS 656.5444200000001 SMILES Oc(c3O)c(OC(C4O)OC(COC(=O)C=Cc(c5)ccc(O)c5O)C(O)C4O)cc(c31)OC(c(c2)cc(c(OC)c2)O)=C(O)C1=O M END