Mol:FL3FACCS0043
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
− | -0.0799 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0799 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0799 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0799 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4764 -1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4764 -1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0327 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0327 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0327 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0327 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4764 -0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4764 -0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5890 -1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5890 -1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1453 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1453 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1453 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1453 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5890 -0.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5890 -0.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5890 -2.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5890 -2.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6360 -0.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6360 -0.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4764 -2.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4764 -2.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7633 -0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7633 -0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3495 -0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3495 -0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9357 -0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9357 -0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9357 0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9357 0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3495 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3495 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7633 0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7633 0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5216 0.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5216 0.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8249 1.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.8249 1.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | 0.2193 1.3530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.2193 1.3530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 0.4762 0.6923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.4762 0.6923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 0.4831 0.0549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.4831 0.0549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 0.9464 0.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9464 0.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6414 1.0961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.6414 1.0961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 0.4570 2.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4570 2.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1845 2.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1845 2.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1592 0.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1592 0.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1873 -0.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1873 -0.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1873 -1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1873 -1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7374 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7374 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2863 -0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2863 -0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8353 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8353 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8353 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8353 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3974 0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3974 0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9595 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9595 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9595 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9595 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3974 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3974 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5216 0.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5216 0.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5216 -0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5216 -0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5216 -0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5216 -0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4383 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4383 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9383 1.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9383 1.9621 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 |
− | 1 12 1 0 0 0 0 | + | 1 12 1 0 0 0 0 |
− | 3 13 1 0 0 0 0 | + | 3 13 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 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
− | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
− | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
− | 14 9 1 0 0 0 0 | + | 14 9 1 0 0 0 0 |
− | 17 20 1 0 0 0 0 | + | 17 20 1 0 0 0 0 |
− | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 21 1 0 0 0 0 | + | 26 21 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 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
− | 6 24 1 0 0 0 0 | + | 6 24 1 0 0 0 0 |
− | 12 30 1 0 0 0 0 | + | 12 30 1 0 0 0 0 |
− | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
− | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
− | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 37 2 0 0 0 0 | + | 36 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 34 1 0 0 0 0 | + | 39 34 1 0 0 0 0 |
− | 37 40 1 0 0 0 0 | + | 37 40 1 0 0 0 0 |
− | 38 41 1 0 0 0 0 | + | 38 41 1 0 0 0 0 |
− | 16 42 1 0 0 0 0 | + | 16 42 1 0 0 0 0 |
− | 26 43 1 0 0 0 0 | + | 26 43 1 0 0 0 0 |
− | 43 44 1 0 0 0 0 | + | 43 44 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 43 44 | + | M SAL 1 2 43 44 |
− | M SBL 1 1 47 | + | M SBL 1 1 47 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 47 1.4383 1.0961 | + | M SVB 1 47 1.4383 1.0961 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FACCS0043 | + | ID FL3FACCS0043 |
− | KNApSAcK_ID C00006379 | + | KNApSAcK_ID C00006379 |
− | NAME Orientin 7-O-caffeate | + | NAME Orientin 7-O-caffeate |
− | CAS_RN 156298-99-6 | + | CAS_RN 156298-99-6 |
− | FORMULA C30H26O14 | + | FORMULA C30H26O14 |
− | EXACTMASS 610.13225554 | + | EXACTMASS 610.13225554 |
− | AVERAGEMASS 610.51904 | + | AVERAGEMASS 610.51904 |
− | SMILES c(c1)(O)c(ccc(C(=C4)Oc(c([C@H](O5)[C@@H](O)[C@H]([C@@H](O)C5CO)O)2)c(C4=O)c(cc2OC(=O)C=Cc(c3)ccc(O)c(O)3)O)1)O | + | SMILES c(c1)(O)c(ccc(C(=C4)Oc(c([C@H](O5)[C@@H](O)[C@H]([C@@H](O)C5CO)O)2)c(C4=O)c(cc2OC(=O)C=Cc(c3)ccc(O)c(O)3)O)1)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -0.0799 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -0.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -2.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 -0.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -2.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 -0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 -0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 0.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 1.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2193 1.3530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4762 0.6923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4831 0.0549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9464 0.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 1.0961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4570 2.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 2.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 0.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -0.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 -0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9595 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9595 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 0.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 -0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 1.9621 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 1 12 1 0 0 0 0 3 13 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 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 14 9 1 0 0 0 0 17 20 1 0 0 0 0 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 6 24 1 0 0 0 0 12 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 16 42 1 0 0 0 0 26 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 43 44 M SBL 1 1 47 M SMT 1 CH2OH M SVB 1 47 1.4383 1.0961 S SKP 8 ID FL3FACCS0043 KNApSAcK_ID C00006379 NAME Orientin 7-O-caffeate CAS_RN 156298-99-6 FORMULA C30H26O14 EXACTMASS 610.13225554 AVERAGEMASS 610.51904 SMILES c(c1)(O)c(ccc(C(=C4)Oc(c([C@H](O5)[C@@H](O)[C@H]([C@@H](O)C5CO)O)2)c(C4=O)c(cc2OC(=O)C=Cc(c3)ccc(O)c(O)3)O)1)O M END