Mol:FLIAACGS0001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
− | -1.2808 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2808 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7245 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7245 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1682 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1682 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3879 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3879 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3879 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3879 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9647 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9647 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5414 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5414 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5414 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5414 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9647 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9647 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7243 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7243 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1682 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1682 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9647 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9647 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1178 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1178 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1178 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1178 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6691 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6691 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2205 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2205 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2205 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2205 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6691 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6691 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3847 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3847 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -3.0384 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0384 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.5398 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5398 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.0202 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0202 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.4083 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4083 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9176 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.9176 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.7717 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7717 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3652 -0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3652 -0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2541 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2541 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1786 -1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1786 -1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7718 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7718 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7718 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7718 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1171 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1171 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.0725 1.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0725 1.7237 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 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
− | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 4 1 0 0 0 0 | + | 9 4 1 0 0 0 0 |
− | 2 10 1 0 0 0 0 | + | 2 10 1 0 0 0 0 |
− | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
− | 11 5 1 0 0 0 0 | + | 11 5 1 0 0 0 0 |
− | 6 12 2 0 0 0 0 | + | 6 12 2 0 0 0 0 |
− | 7 13 1 0 0 0 0 | + | 7 13 1 0 0 0 0 |
− | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
− | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
− | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
− | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
− | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
− | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
− | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
− | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
− | 22 21 1 1 0 0 0 | + | 22 21 1 1 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 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
− | 19 25 1 0 0 0 0 | + | 19 25 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 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
− | 11 28 1 0 0 0 0 | + | 11 28 1 0 0 0 0 |
− | 16 29 1 0 0 0 0 | + | 16 29 1 0 0 0 0 |
− | 17 30 1 0 0 0 0 | + | 17 30 1 0 0 0 0 |
− | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
− | M SBL 1 1 34 | + | M SBL 1 1 34 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 34 -3.1171 1.4283 | + | M SVB 1 34 -3.1171 1.4283 |
− | S SKP 8 | + | S SKP 8 |
− | ID FLIAACGS0001 | + | ID FLIAACGS0001 |
− | KNApSAcK_ID C00010119 | + | KNApSAcK_ID C00010119 |
− | NAME Orobol 7-O-glucoside;Oroboside | + | NAME Orobol 7-O-glucoside;Oroboside |
− | CAS_RN 20486-33-3 | + | CAS_RN 20486-33-3 |
− | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
− | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
− | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
− | SMILES c(c4)(cc(c(O)c4)O)C(C(=O)1)=COc(c2)c1c(cc(O[C@H](O3)[C@@H](O)[C@@H](O)[C@@H](O)C3CO)2)O | + | SMILES c(c4)(cc(c(O)c4)O)C(C(=O)1)=COc(c2)c1c(cc(O[C@H](O3)[C@@H](O)[C@@H](O)[C@@H](O)C3CO)2)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/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.2808 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0384 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5398 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0202 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4083 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7717 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 -0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 1.7237 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 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 1 1 0 0 0 0 11 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SVB 1 34 -3.1171 1.4283 S SKP 8 ID FLIAACGS0001 KNApSAcK_ID C00010119 NAME Orobol 7-O-glucoside;Oroboside CAS_RN 20486-33-3 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES c(c4)(cc(c(O)c4)O)C(C(=O)1)=COc(c2)c1c(cc(O[C@H](O3)[C@@H](O)[C@@H](O)[C@@H](O)C3CO)2)O M END