Mol:FL5FAAGA0009
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 43 47 0 0 0 0 0 0 0 0999 V2000 | + | 43 47 0 0 0 0 0 0 0 0999 V2000 |
− | -2.0956 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0956 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0956 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0956 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5393 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5393 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9830 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9830 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9830 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9830 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5393 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5393 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4267 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4267 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1296 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1296 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1296 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1296 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4267 1.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4267 1.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4267 -0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4267 -0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6857 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6857 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2527 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2527 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8196 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8196 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8196 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8196 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2527 2.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2527 2.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6857 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6857 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5393 -0.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5393 -0.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6517 1.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6517 1.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3864 2.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3864 2.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7983 -0.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7983 -0.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8437 0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8437 0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4561 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4561 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2016 -0.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2016 -0.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9515 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9515 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3393 0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3393 0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5938 -0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5938 -0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1238 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1238 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9007 0.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9007 0.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3393 1.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3393 1.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.0963 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0963 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6838 -1.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6838 -1.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6319 -1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6319 -1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9154 -1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9154 -1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4360 -0.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4360 -0.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0856 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0856 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.0963 -0.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0963 -0.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1782 -1.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1782 -1.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2064 -2.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2064 -2.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8227 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8227 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6196 -0.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6196 -0.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4637 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4637 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1782 -0.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1782 -0.9185 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 |
− | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
− | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
− | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
− | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
− | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
− | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
− | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
− | 23 21 1 0 0 0 0 | + | 23 21 1 0 0 0 0 |
− | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
− | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
− | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
− | 34 33 1 1 0 0 0 | + | 34 33 1 1 0 0 0 |
− | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 31 1 0 0 0 0 | + | 36 31 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 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
− | 34 18 1 0 0 0 0 | + | 34 18 1 0 0 0 0 |
− | 36 40 1 0 0 0 0 | + | 36 40 1 0 0 0 0 |
− | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
− | 25 42 1 0 0 0 0 | + | 25 42 1 0 0 0 0 |
− | 42 43 1 0 0 0 0 | + | 42 43 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 41 | + | M SAL 1 2 40 41 |
− | M SBL 1 1 44 | + | M SBL 1 1 44 |
− | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
− | M SBV 1 44 -7.8511 4.1266 | + | M SBV 1 44 -7.8511 4.1266 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 42 43 | + | M SAL 2 2 42 43 |
− | M SBL 2 1 46 | + | M SBL 2 1 46 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SBV 2 46 -7.6018 3.8160 | + | M SBV 2 46 -7.6018 3.8160 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FAAGA0009 | + | ID FL5FAAGA0009 |
− | KNApSAcK_ID C00005173 | + | KNApSAcK_ID C00005173 |
− | NAME Kaempferol 3,5-digalactoside | + | NAME Kaempferol 3,5-digalactoside |
− | CAS_RN 91377-10-5 | + | CAS_RN 91377-10-5 |
− | FORMULA C27H30O16 | + | FORMULA C27H30O16 |
− | EXACTMASS 610.153384912 | + | EXACTMASS 610.153384912 |
− | AVERAGEMASS 610.5175 | + | AVERAGEMASS 610.5175 |
− | SMILES O(C=1c(c5)ccc(c5)O)c(c4)c(c(cc(O)4)OC(O3)C(C(O)C(C3CO)O)O)C(=O)C1OC(C(O)2)OC(C(C(O)2)O)CO | + | SMILES O(C=1c(c5)ccc(c5)O)c(c4)c(c(cc(O)4)OC(O3)C(C(O)C(C3CO)O)O)C(=O)C1OC(C(O)2)OC(C(C(O)2)O)CO |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -2.0956 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 1.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 -0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 2.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 -0.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 1.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 2.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 -0.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -0.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 -0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 0.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 1.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0963 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 -1.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 -1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 -0.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0963 -0.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1782 -1.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 -2.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6196 -0.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 -0.9185 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 3 18 1 0 0 0 0 1 19 1 0 0 0 0 15 20 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 23 21 1 0 0 0 0 8 21 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 34 18 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 40 41 M SBL 1 1 44 M SMT 1 ^CH2OH M SBV 1 44 -7.8511 4.1266 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 42 43 M SBL 2 1 46 M SMT 2 CH2OH M SBV 2 46 -7.6018 3.8160 S SKP 8 ID FL5FAAGA0009 KNApSAcK_ID C00005173 NAME Kaempferol 3,5-digalactoside CAS_RN 91377-10-5 FORMULA C27H30O16 EXACTMASS 610.153384912 AVERAGEMASS 610.5175 SMILES O(C=1c(c5)ccc(c5)O)c(c4)c(c(cc(O)4)OC(O3)C(C(O)C(C3CO)O)O)C(=O)C1OC(C(O)2)OC(C(C(O)2)O)CO M END