Mol:FL1AUNGS0001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
− | -0.5991 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5991 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5991 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5991 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1183 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1183 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6375 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6375 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6375 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6375 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1183 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1183 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0289 -0.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.0289 -0.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 0.3235 0.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.3235 0.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -0.0289 0.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0289 0.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1567 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1567 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9107 0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9107 0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2036 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2036 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8390 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8390 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1567 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1567 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8390 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8390 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2036 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2036 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8859 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8859 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1566 2.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1566 2.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1604 -0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1604 -0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2104 -1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2104 -1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4781 -1.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.4781 -1.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.0367 -1.4606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.0367 -1.4606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -0.5546 -1.3135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.5546 -1.3135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -0.8223 -1.7771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.8223 -1.7771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.3075 -1.6300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.3075 -1.6300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -1.5354 -1.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5354 -1.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8281 -1.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8281 -1.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1553 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1553 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1199 -3.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1199 -3.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4781 -1.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4781 -1.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4781 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4781 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
− | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
− | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
− | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
− | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
− | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
− | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
− | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 2 1 0 0 0 0 | + | 9 2 1 0 0 0 0 |
− | 4 10 1 0 0 0 0 | + | 4 10 1 0 0 0 0 |
− | 8 11 1 6 0 0 0 | + | 8 11 1 6 0 0 0 |
− | 11 12 1 0 0 0 0 | + | 11 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 |
− | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
− | 21 20 1 1 0 0 0 | + | 21 20 1 1 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
− | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
− | 25 20 1 1 0 0 0 | + | 25 20 1 1 0 0 0 |
− | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
− | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
− | 25 28 1 0 0 0 0 | + | 25 28 1 0 0 0 0 |
− | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
− | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
− | 7 19 1 1 0 0 0 | + | 7 19 1 1 0 0 0 |
− | 21 30 1 0 0 0 0 | + | 21 30 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 28 29 | + | M SAL 2 2 28 29 |
− | M SBL 2 1 29 | + | M SBL 2 1 29 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 29 -0.6049 -2.0058 | + | M SVB 2 29 -0.6049 -2.0058 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
− | M SBL 1 1 33 | + | M SBL 1 1 33 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 33 0.6069 -1.5197 | + | M SVB 1 33 0.6069 -1.5197 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL1AUNGS0001 | + | ID FL1AUNGS0001 |
− | KNApSAcK_ID C00008062 | + | KNApSAcK_ID C00008062 |
− | NAME Neoraufuracin | + | NAME Neoraufuracin |
− | CAS_RN 82358-46-1 | + | CAS_RN 82358-46-1 |
− | FORMULA C22H26O9 | + | FORMULA C22H26O9 |
− | EXACTMASS 434.15768243 | + | EXACTMASS 434.15768243 |
− | AVERAGEMASS 434.43644 | + | AVERAGEMASS 434.43644 |
− | SMILES c(c4)c(ccc4O)C[C@@H](O3)[C@H](c(c32)ccc(O)c2)OC([C@@H](OC)1)C([C@@H]([C@@H](O1)CO)O)O | + | SMILES c(c4)c(ccc4O)C[C@@H](O3)[C@H](c(c32)ccc(O)c2)OC([C@@H](OC)1)C([C@@H]([C@@H](O1)CO)O)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/ 31 34 0 0 0 0 0 0 0 0999 V2000 -0.5991 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 -0.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3235 0.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0289 0.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 2.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 -1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -1.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0367 -1.4606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5546 -1.3135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8223 -1.7771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3075 -1.6300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5354 -1.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 -1.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 -3.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -1.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 6 0 0 0 11 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 15 18 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 20 1 1 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 19 22 1 0 0 0 0 28 29 1 0 0 0 0 7 19 1 1 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 29 M SMT 2 CH2OH M SVB 2 29 -0.6049 -2.0058 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 OCH3 M SVB 1 33 0.6069 -1.5197 S SKP 8 ID FL1AUNGS0001 KNApSAcK_ID C00008062 NAME Neoraufuracin CAS_RN 82358-46-1 FORMULA C22H26O9 EXACTMASS 434.15768243 AVERAGEMASS 434.43644 SMILES c(c4)c(ccc4O)C[C@@H](O3)[C@H](c(c32)ccc(O)c2)OC([C@@H](OC)1)C([C@@H]([C@@H](O1)CO)O)O M END