Mol:FLIA2LGS0001
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 36 40 0 0 0 0 0 0 0 0999 V2000 | + | 36 40 0 0 0 0 0 0 0 0999 V2000 |
− | -1.2417 1.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2417 1.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6853 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6853 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1290 1.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1290 1.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4270 0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4270 0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4270 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4270 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0038 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0038 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5805 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5805 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5805 0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5805 0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0038 1.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0038 1.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6851 0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6851 0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1290 -0.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1290 -0.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0038 -0.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0038 -0.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1569 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1569 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1569 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1569 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7082 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7082 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2596 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2596 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2596 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2596 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7082 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7082 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3456 1.0622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3456 1.0622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -2.9993 0.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.9993 0.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.5007 0.7990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5007 0.7990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.9811 0.7933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9811 0.7933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.3692 1.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3692 1.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8785 0.9710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8785 0.9710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.7907 1.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7907 1.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3262 0.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3262 0.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2150 0.3194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2150 0.3194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8406 -1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8406 -1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4737 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4737 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7327 -1.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7327 -1.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3996 0.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3996 0.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3996 -0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3996 -0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1481 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1481 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1339 1.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1339 1.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9839 0.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9839 0.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6983 0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6983 0.4236 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 |
− | 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 |
− | 15 28 1 0 0 0 0 | + | 15 28 1 0 0 0 0 |
− | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
− | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
− | 30 16 1 0 0 0 0 | + | 30 16 1 0 0 0 0 |
− | 10 31 1 0 0 0 0 | + | 10 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 24 33 1 0 0 0 0 | + | 24 33 1 0 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 18 35 1 0 0 0 0 | + | 18 35 1 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 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 33 34 | + | M SAL 3 2 33 34 |
− | M SBL 3 1 37 | + | M SBL 3 1 37 |
− | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
− | M SVB 3 37 -3.1481 1.6981 | + | M SVB 3 37 -3.1481 1.6981 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 35 36 | + | M SAL 2 2 35 36 |
− | M SBL 2 1 39 | + | M SBL 2 1 39 |
− | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
− | M SVB 2 39 2.9839 0.8361 | + | M SVB 2 39 2.9839 0.8361 |
− | 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 35 | + | M SBL 1 1 35 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 35 -1.3996 0.3948 | + | M SVB 1 35 -1.3996 0.3948 |
− | S SKP 8 | + | S SKP 8 |
− | ID FLIA2LGS0001 | + | ID FLIA2LGS0001 |
− | KNApSAcK_ID C00010102 | + | KNApSAcK_ID C00010102 |
− | NAME Dalpatein 7-O-glucoside;Dalpatin | + | NAME Dalpatein 7-O-glucoside;Dalpatin |
− | CAS_RN 40522-40-5 | + | CAS_RN 40522-40-5 |
− | FORMULA C24H24O12 | + | FORMULA C24H24O12 |
− | EXACTMASS 504.126776232 | + | EXACTMASS 504.126776232 |
− | AVERAGEMASS 504.44016 | + | AVERAGEMASS 504.44016 |
− | SMILES O(c43)C=C(C(=O)c(cc(c(O[C@@H]([C@H]5O)OC([C@H](O)[C@@H]5O)CO)c4)OC)3)c(c(OC)2)cc(c1c2)OCO1 | + | SMILES O(c43)C=C(C(=O)c(cc(c(O[C@@H]([C@H]5O)OC([C@H](O)[C@@H]5O)CO)c4)OC)3)c(c(OC)2)cc(c1c2)OCO1 |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 36 40 0 0 0 0 0 0 0 0999 V2000 -1.2417 1.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 1.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 1.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -0.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -0.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 1.0622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9993 0.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5007 0.7990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9811 0.7933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3692 1.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 0.9710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7907 1.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 0.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 0.3194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 -1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -1.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 0.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 -0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 1.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 0.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 0.4236 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 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 15 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 16 1 0 0 0 0 10 31 1 0 0 0 0 31 32 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 33 34 M SBL 3 1 37 M SMT 3 CH2OH M SVB 3 37 -3.1481 1.6981 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 35 36 M SBL 2 1 39 M SMT 2 OCH3 M SVB 2 39 2.9839 0.8361 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 -1.3996 0.3948 S SKP 8 ID FLIA2LGS0001 KNApSAcK_ID C00010102 NAME Dalpatein 7-O-glucoside;Dalpatin CAS_RN 40522-40-5 FORMULA C24H24O12 EXACTMASS 504.126776232 AVERAGEMASS 504.44016 SMILES O(c43)C=C(C(=O)c(cc(c(O[C@@H]([C@H]5O)OC([C@H](O)[C@@H]5O)CO)c4)OC)3)c(c(OC)2)cc(c1c2)OCO1 M END