Mol:FL5F1GGS0001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
− | -0.3675 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3675 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3675 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3675 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1888 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1888 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7451 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7451 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7451 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7451 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1888 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1888 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3014 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3014 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8577 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8577 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8577 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8577 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3014 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3014 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3014 -1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3014 -1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4138 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4138 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9807 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9807 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5477 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5477 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5477 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5477 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9807 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9807 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4138 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4138 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9236 0.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9236 0.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2518 -1.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2518 -1.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9807 1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9807 1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6372 -0.4651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.6372 -0.4651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -3.2103 -1.0287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.2103 -1.0287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.5955 -0.7896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5955 -0.7896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.0022 -0.7832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0022 -0.7832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.4333 -0.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4333 -0.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0613 -0.5775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.0613 -0.5775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -4.1144 -0.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1144 -0.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.8758 -1.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8758 -1.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2432 -1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2432 -1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1145 1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1145 1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1145 -0.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1145 -0.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3489 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3489 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7158 0.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7158 0.9569 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 |
− | 9 12 1 0 0 0 0 | + | 9 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 |
− | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
− | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
− | 16 20 1 0 0 0 0 | + | 16 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 |
− | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
− | 15 30 1 0 0 0 0 | + | 15 30 1 0 0 0 0 |
− | 14 31 1 0 0 0 0 | + | 14 31 1 0 0 0 0 |
− | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 1 2 32 33 |
− | M SBL 1 1 35 | + | M SBL 1 1 35 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 35 -3.3489 0.1828 | + | M SVB 1 35 -3.3489 0.1828 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5F1GGS0001 | + | ID FL5F1GGS0001 |
− | KNApSAcK_ID C00005628 | + | KNApSAcK_ID C00005628 |
− | NAME Robinetin 7-glucoside | + | NAME Robinetin 7-glucoside |
− | CAS_RN - | + | CAS_RN - |
− | FORMULA C21H20O12 | + | FORMULA C21H20O12 |
− | EXACTMASS 464.095476104 | + | EXACTMASS 464.095476104 |
− | AVERAGEMASS 464.37629999999996 | + | AVERAGEMASS 464.37629999999996 |
− | SMILES [C@H](Oc(c4)cc(c3c4)OC(=C(C3=O)O)c(c2)cc(O)c(O)c(O)2)(O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO | + | SMILES [C@H](Oc(c4)cc(c3c4)OC(=C(C3=O)O)c(c2)cc(O)c(O)c(O)2)(O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -0.3675 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 -1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5477 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5477 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 0.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -1.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6372 -0.4651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2103 -1.0287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5955 -0.7896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0022 -0.7832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4333 -0.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 -0.5775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1144 -0.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -1.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 -1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -0.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 0.9569 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 9 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 1 18 1 0 0 0 0 8 19 1 0 0 0 0 16 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 24 18 1 0 0 0 0 15 30 1 0 0 0 0 14 31 1 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 CH2OH M SVB 1 35 -3.3489 0.1828 S SKP 8 ID FL5F1GGS0001 KNApSAcK_ID C00005628 NAME Robinetin 7-glucoside CAS_RN - FORMULA C21H20O12 EXACTMASS 464.095476104 AVERAGEMASS 464.37629999999996 SMILES [C@H](Oc(c4)cc(c3c4)OC(=C(C3=O)O)c(c2)cc(O)c(O)c(O)2)(O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO M END