Mol:FL3FADCS0010
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 |
− | -0.5872 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5872 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5872 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5872 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0309 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0309 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5254 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5254 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5254 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5254 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0309 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0309 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0817 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0817 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6380 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6380 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6380 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6380 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0817 1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0817 1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0817 -0.5756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0817 -0.5756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0309 -0.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0309 -0.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3178 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3178 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9040 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9040 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4903 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4903 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4903 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4903 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9040 2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9040 2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3178 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3178 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0761 2.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0761 2.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1406 0.0019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.1406 0.0019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -2.6250 -0.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6250 -0.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.1094 -0.2662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1094 -0.2662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.4081 -0.3487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4081 -0.3487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.9031 0.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9031 0.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4600 -0.1631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4600 -0.1631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.5723 -0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5723 -0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2673 -0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2673 -0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1433 1.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1433 1.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8000 -0.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8000 -0.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.8831 -1.5243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.8831 -1.5243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -3.3675 -2.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.3675 -2.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.8519 -1.7925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8519 -1.7925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.1506 -1.8750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1506 -1.8750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.6456 -1.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6456 -1.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2025 -1.6893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.2025 -1.6893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -4.4334 -1.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4334 -1.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.0098 -2.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0098 -2.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5425 -2.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5425 -2.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3564 0.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3564 0.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.2224 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2224 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6662 0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6662 0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6206 1.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6206 1.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3301 -1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3301 -1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1270 -1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1270 -1.0774 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 |
− | 3 12 1 0 0 0 0 | + | 3 12 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 |
− | 9 13 1 0 0 0 0 | + | 9 13 1 0 0 0 0 |
− | 16 19 1 0 0 0 0 | + | 16 19 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 |
− | 2 23 1 0 0 0 0 | + | 2 23 1 0 0 0 0 |
− | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
− | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
− | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
− | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
− | 33 32 1 1 0 0 0 | + | 33 32 1 1 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
− | 35 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
− | 30 36 1 0 0 0 0 | + | 30 36 1 0 0 0 0 |
− | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
− | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
− | 33 29 1 0 0 0 0 | + | 33 29 1 0 0 0 0 |
− | 15 39 1 0 0 0 0 | + | 15 39 1 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 25 41 1 0 0 0 0 | + | 25 41 1 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
− | 35 43 1 0 0 0 0 | + | 35 43 1 0 0 0 0 |
− | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
− | M STY 1 3 SUP | + | M STY 1 3 SUP |
− | M SLB 1 3 3 | + | M SLB 1 3 3 |
− | M SAL 3 2 43 44 | + | M SAL 3 2 43 44 |
− | M SBL 3 1 47 | + | M SBL 3 1 47 |
− | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
− | M SVB 3 47 -3.3301 -1.2909 | + | M SVB 3 47 -3.3301 -1.2909 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 41 42 | + | M SAL 2 2 41 42 |
− | M SBL 2 1 45 | + | M SBL 2 1 45 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 45 -2.6662 0.7576 | + | M SVB 2 45 -2.6662 0.7576 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 39 40 | + | M SAL 1 2 39 40 |
− | M SBL 1 1 43 | + | M SBL 1 1 43 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 43 3.7189 1.1067 | + | M SVB 1 43 3.7189 1.1067 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FADCS0010 | + | ID FL3FADCS0010 |
− | KNApSAcK_ID C00006272 | + | KNApSAcK_ID C00006272 |
− | NAME Isoscoparin 2''-O-glucoside | + | NAME Isoscoparin 2''-O-glucoside |
− | CAS_RN 97605-25-9 | + | CAS_RN 97605-25-9 |
− | FORMULA C28H32O16 | + | FORMULA C28H32O16 |
− | EXACTMASS 624.1690349759999 | + | EXACTMASS 624.1690349759999 |
− | AVERAGEMASS 624.54408 | + | AVERAGEMASS 624.54408 |
− | SMILES COc(c(O)5)cc(cc5)C(=C4)Oc(c1)c(C4=O)c(c([C@H](O2)[C@@H](O[C@H](O3)[C@@H](O)[C@@H](O)[C@@H](O)C3CO)[C@@H](O)[C@@H](O)C2CO)c(O)1)O | + | SMILES COc(c(O)5)cc(cc5)C(=C4)Oc(c1)c(C4=O)c(c([C@H](O2)[C@@H](O[C@H](O3)[C@@H](O)[C@@H](O)[C@@H](O)C3CO)[C@@H](O)[C@@H](O)C2CO)c(O)1)O |
M END | M END | ||
− |
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 -0.5872 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 -0.5756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 -0.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 2.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 0.0019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6250 -0.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1094 -0.2662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4081 -0.3487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9031 0.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -0.1631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5723 -0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 1.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -0.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 -1.5243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3675 -2.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8519 -1.7925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1506 -1.8750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6456 -1.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 -1.6893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4334 -1.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 -2.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -2.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 0.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 1.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 -1.0774 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 3 12 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 9 13 1 0 0 0 0 16 19 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 2 23 1 0 0 0 0 1 28 1 0 0 0 0 22 29 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 1 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 29 1 0 0 0 0 15 39 1 0 0 0 0 39 40 1 0 0 0 0 25 41 1 0 0 0 0 41 42 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 43 44 M SBL 3 1 47 M SMT 3 CH2OH M SVB 3 47 -3.3301 -1.2909 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SBL 2 1 45 M SMT 2 CH2OH M SVB 2 45 -2.6662 0.7576 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 43 M SMT 1 OCH3 M SVB 1 43 3.7189 1.1067 S SKP 8 ID FL3FADCS0010 KNApSAcK_ID C00006272 NAME Isoscoparin 2''-O-glucoside CAS_RN 97605-25-9 FORMULA C28H32O16 EXACTMASS 624.1690349759999 AVERAGEMASS 624.54408 SMILES COc(c(O)5)cc(cc5)C(=C4)Oc(c1)c(C4=O)c(c([C@H](O2)[C@@H](O[C@H](O3)[C@@H](O)[C@@H](O)[C@@H](O)C3CO)[C@@H](O)[C@@H](O)C2CO)c(O)1)O M END