Mol:FL7AAGGL0022
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
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− | 47 48 2 0 0 0 0 | + | 47 48 2 0 0 0 0 |
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− | 48 51 1 0 0 0 0 | + | 48 51 1 0 0 0 0 |
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− | 15 55 1 0 0 0 0 | + | 15 55 1 0 0 0 0 |
− | 13 56 1 0 0 0 0 | + | 13 56 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 40 53 | + | M SAL 1 2 40 53 |
− | M SBL 1 1 43 | + | M SBL 1 1 43 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 43 -3.1369 -0.3646 | + | M SVB 1 43 -3.1369 -0.3646 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAGGL0022 | + | ID FL7AAGGL0022 |
− | KNApSAcK_ID C00006885 | + | KNApSAcK_ID C00006885 |
− | NAME Bisdemalonylsalviadelphin | + | NAME Bisdemalonylsalviadelphin |
− | CAS_RN 128508-47-4 | + | CAS_RN 128508-47-4 |
− | FORMULA C36H37O20 | + | FORMULA C36H37O20 |
− | EXACTMASS 789.187818624 | + | EXACTMASS 789.187818624 |
− | AVERAGEMASS 789.66698 | + | AVERAGEMASS 789.66698 |
− | SMILES c(c5)(c4c(O[C@@H]([C@@H](O)6)OC([C@@H]([C@@H]6O)O)CO)cc5O)[o+1]c(c(c4)O[C@@H](C2O)O[C@H](COC(=O)C=Cc(c3)ccc(c(O)3)O)[C@H](O)C2O)c(c1)cc(O)c(O)c(O)1 | + | SMILES c(c5)(c4c(O[C@@H]([C@@H](O)6)OC([C@@H]([C@@H]6O)O)CO)cc5O)[o+1]c(c(c4)O[C@@H](C2O)O[C@H](COC(=O)C=Cc(c3)ccc(c(O)3)O)[C@H](O)C2O)c(c1)cc(O)c(O)c(O)1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 56 61 0 0 0 0 0 0 0 0999 V2000 -1.5627 1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 1.4960 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.2186 1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 2.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 1.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 2.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 -0.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -0.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 0.1119 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9352 -0.4092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5137 -0.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 -0.4092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3965 0.1119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8180 -0.0534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6773 -0.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 0.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -0.6019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9590 -1.0918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4245 -0.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8135 -1.0320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2835 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 -0.7503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9211 -0.5501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 -1.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 -1.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 -1.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 -1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 -2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -2.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -2.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 -2.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -2.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 0.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0932 -3.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 3.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 1.1687 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 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 11 1 0 0 0 0 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 22 20 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 36 40 1 0 0 0 0 34 19 1 0 0 0 0 30 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 45 1 0 0 0 0 48 51 1 0 0 0 0 42 52 2 0 0 0 0 40 53 1 0 0 0 0 49 54 1 0 0 0 0 15 55 1 0 0 0 0 13 56 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 40 53 M SBL 1 1 43 M SMT 1 CH2OH M SVB 1 43 -3.1369 -0.3646 S SKP 8 ID FL7AAGGL0022 KNApSAcK_ID C00006885 NAME Bisdemalonylsalviadelphin CAS_RN 128508-47-4 FORMULA C36H37O20 EXACTMASS 789.187818624 AVERAGEMASS 789.66698 SMILES c(c5)(c4c(O[C@@H]([C@@H](O)6)OC([C@@H]([C@@H]6O)O)CO)cc5O)[o+1]c(c(c4)O[C@@H](C2O)O[C@H](COC(=O)C=Cc(c3)ccc(c(O)3)O)[C@H](O)C2O)c(c1)cc(O)c(O)c(O)1 M END