Mol:FL5FAGGA0003
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 45 49 0 0 0 0 0 0 0 0999 V2000 | + | 45 49 0 0 0 0 0 0 0 0999 V2000 |
− | -2.5772 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5772 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5772 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5772 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0209 -2.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0209 -2.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4646 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4646 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4646 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4646 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0209 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0209 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9083 -2.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9083 -2.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3520 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3520 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3520 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3520 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9083 -0.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9083 -0.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9083 -2.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9083 -2.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3484 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3484 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9154 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9154 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4824 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4824 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4824 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4824 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9154 0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9154 0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3484 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3484 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0209 -2.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0209 -2.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0892 0.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0892 0.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2417 -0.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2417 -0.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0920 -2.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0920 -2.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8713 0.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8713 0.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0492 -0.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0492 -0.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3040 -1.7228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.3040 -1.7228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.0032 -2.2439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.0032 -2.2439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 1.5817 -2.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5817 -2.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1636 -2.2439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.1636 -2.2439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.4645 -1.7228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.4645 -1.7228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 1.8860 -1.8881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.8860 -1.8881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 0.7453 -1.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7453 -1.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7231 -1.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7231 -1.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4645 -1.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4645 -1.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3008 2.6780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.3008 2.6780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -0.5395 2.1116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.5395 2.1116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.0922 1.7526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.0922 1.7526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 0.1705 1.3088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.1705 1.3088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 0.3077 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3077 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1398 2.1023 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.1398 2.1023 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -0.5722 3.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5722 3.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8532 2.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8532 2.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3843 1.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3843 1.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8602 2.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8602 2.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3602 2.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3602 2.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3341 -2.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3341 -2.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3341 -3.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3341 -3.3904 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 |
− | 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 |
− | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
− | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
− | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
− | 21 8 1 0 0 0 0 | + | 21 8 1 0 0 0 0 |
− | 16 22 1 0 0 0 0 | + | 16 22 1 0 0 0 0 |
− | 14 23 1 0 0 0 0 | + | 14 23 1 0 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
− | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
− | 28 27 1 1 0 0 0 | + | 28 27 1 1 0 0 0 |
− | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
− | 29 24 1 0 0 0 0 | + | 29 24 1 0 0 0 0 |
− | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
− | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
− | 28 32 1 0 0 0 0 | + | 28 32 1 0 0 0 0 |
− | 25 21 1 0 0 0 0 | + | 25 21 1 0 0 0 0 |
− | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
− | 34 35 1 1 0 0 0 | + | 34 35 1 1 0 0 0 |
− | 36 35 1 1 0 0 0 | + | 36 35 1 1 0 0 0 |
− | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
− | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
− | 38 33 1 0 0 0 0 | + | 38 33 1 0 0 0 0 |
− | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
− | 34 40 1 0 0 0 0 | + | 34 40 1 0 0 0 0 |
− | 35 41 1 0 0 0 0 | + | 35 41 1 0 0 0 0 |
− | 36 22 1 0 0 0 0 | + | 36 22 1 0 0 0 0 |
− | 38 42 1 0 0 0 0 | + | 38 42 1 0 0 0 0 |
− | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
− | 27 44 1 0 0 0 0 | + | 27 44 1 0 0 0 0 |
− | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 44 45 | + | M SAL 2 2 44 45 |
− | M SBL 2 1 48 | + | M SBL 2 1 48 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 48 2.5273 -2.257 | + | M SVB 2 48 2.5273 -2.257 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 42 43 | + | M SAL 1 2 42 43 |
− | M SBL 1 1 46 | + | M SBL 1 1 46 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 46 0.2427 2.4886 | + | M SVB 1 46 0.2427 2.4886 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FAGGA0003 | + | ID FL5FAGGA0003 |
− | KNApSAcK_ID C00005743 | + | KNApSAcK_ID C00005743 |
− | NAME Myricetin 3,3'-digalactoside | + | NAME Myricetin 3,3'-digalactoside |
− | CAS_RN 28454-81-1 | + | CAS_RN 28454-81-1 |
− | FORMULA C27H30O18 | + | FORMULA C27H30O18 |
− | EXACTMASS 642.143214156 | + | EXACTMASS 642.143214156 |
− | AVERAGEMASS 642.5163 | + | AVERAGEMASS 642.5163 |
− | SMILES O([C@@H](Oc(c(O)5)cc(cc(O)5)C(O2)=C(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C(O)4)O)C(=O)c(c3O)c2cc(c3)O)1)C(CO)[C@@H]([C@@H]([C@@H]1O)O)O | + | SMILES O([C@@H](Oc(c(O)5)cc(cc(O)5)C(O2)=C(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C(O)4)O)C(=O)c(c3O)c2cc(c3)O)1)C(CO)[C@@H]([C@@H]([C@@H]1O)O)O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 -2.5772 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 -2.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -2.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -0.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -2.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 -2.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 0.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -0.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -2.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 0.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -0.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 -1.7228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0032 -2.2439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5817 -2.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 -2.2439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4645 -1.7228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8860 -1.8881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7453 -1.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 -1.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 -1.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3008 2.6780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5395 2.1116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0922 1.7526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1705 1.3088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3077 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 2.1023 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5722 3.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 2.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 1.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 2.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 2.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -2.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -3.3904 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 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 19 15 1 0 0 0 0 4 3 1 0 0 0 0 1 20 1 0 0 0 0 21 8 1 0 0 0 0 16 22 1 0 0 0 0 14 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 24 1 0 0 0 0 24 30 1 0 0 0 0 29 31 1 0 0 0 0 28 32 1 0 0 0 0 25 21 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 33 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 22 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 27 44 1 0 0 0 0 44 45 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 44 45 M SBL 2 1 48 M SMT 2 CH2OH M SVB 2 48 2.5273 -2.257 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 42 43 M SBL 1 1 46 M SMT 1 CH2OH M SVB 1 46 0.2427 2.4886 S SKP 8 ID FL5FAGGA0003 KNApSAcK_ID C00005743 NAME Myricetin 3,3'-digalactoside CAS_RN 28454-81-1 FORMULA C27H30O18 EXACTMASS 642.143214156 AVERAGEMASS 642.5163 SMILES O([C@@H](Oc(c(O)5)cc(cc(O)5)C(O2)=C(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C(O)4)O)C(=O)c(c3O)c2cc(c3)O)1)C(CO)[C@@H]([C@@H]([C@@H]1O)O)O M END