Mol:FL3FAAGS0054
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 48 52 0 0 0 0 0 0 0 0999 V2000 | + | 48 52 0 0 0 0 0 0 0 0999 V2000 |
− | -2.3379 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3379 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3379 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3379 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6369 -2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6369 -2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9360 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9360 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9360 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9360 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6369 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6369 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2350 -2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2350 -2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4658 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4658 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4658 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4658 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2350 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2350 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2350 -2.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2350 -2.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1665 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1665 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8810 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8810 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5954 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5954 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5954 0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5954 0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8810 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8810 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1665 0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1665 0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0386 -0.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0386 -0.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2683 0.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2683 0.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6369 -2.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6369 -2.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.0621 1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.0621 1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.1940 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.1940 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.2828 0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2828 0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.8085 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8085 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.8703 0.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8703 0.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5716 0.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5716 0.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.8503 1.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.8503 1.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.2828 -0.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2828 -0.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.6335 1.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6335 1.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9668 1.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9668 1.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3793 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3793 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3793 0.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3793 0.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8079 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8079 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5041 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5041 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6313 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6313 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.4212 -0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4212 -0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.8637 -1.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8637 -1.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.7365 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7365 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9466 -0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9466 -0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7541 0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7541 0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0686 -0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0686 -0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8503 -1.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8503 -1.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.4585 2.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.4585 2.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.7319 2.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7319 2.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.7860 2.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.7860 2.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.5455 -0.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.5455 -0.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4770 -1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4770 -1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.7258 -2.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7258 -2.5788 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 |
− | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
− | 20 3 1 0 0 0 0 | + | 20 3 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 |
− | 23 28 1 0 0 0 0 | + | 23 28 1 0 0 0 0 |
− | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
− | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
− | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
− | 31 33 1 0 0 0 0 | + | 31 33 1 0 0 0 0 |
− | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
− | 35 36 1 1 0 0 0 | + | 35 36 1 1 0 0 0 |
− | 38 37 1 1 0 0 0 | + | 38 37 1 1 0 0 0 |
− | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
− | 39 34 1 0 0 0 0 | + | 39 34 1 0 0 0 0 |
− | 34 40 1 0 0 0 0 | + | 34 40 1 0 0 0 0 |
− | 39 41 1 0 0 0 0 | + | 39 41 1 0 0 0 0 |
− | 38 42 1 0 0 0 0 | + | 38 42 1 0 0 0 0 |
− | 19 35 1 0 0 0 0 | + | 19 35 1 0 0 0 0 |
− | 36 37 1 1 0 0 0 | + | 36 37 1 1 0 0 0 |
− | 27 43 1 0 0 0 0 | + | 27 43 1 0 0 0 0 |
− | 43 44 2 0 0 0 0 | + | 43 44 2 0 0 0 0 |
− | 43 45 1 0 0 0 0 | + | 43 45 1 0 0 0 0 |
− | 22 46 1 0 0 0 0 | + | 22 46 1 0 0 0 0 |
− | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
− | 37 47 1 0 0 0 0 | + | 37 47 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 47 48 | + | M SAL 1 2 47 48 |
− | M SBL 1 1 52 | + | M SBL 1 1 52 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SBV 1 52 -0.6132 0.5692 | + | M SBV 1 52 -0.6132 0.5692 |
− | S SKP 5 | + | S SKP 5 |
− | ID FL3FAAGS0054 | + | ID FL3FAAGS0054 |
− | FORMULA C31H34O17 | + | FORMULA C31H34O17 |
− | EXACTMASS 678.179599662 | + | EXACTMASS 678.179599662 |
− | AVERAGEMASS 678.5914600000001 | + | AVERAGEMASS 678.5914600000001 |
− | SMILES C(C(=O)3)=C(Oc(c4)c3c(cc4OC(C(O)5)OC(C(OC(C)=O)C(O)5)COC(C)=O)O)c(c1)ccc(OC(O2)C(C(C(C(CO)2)O)O)O)c1 | + | SMILES C(C(=O)3)=C(Oc(c4)c3c(cc4OC(C(O)5)OC(C(OC(C)=O)C(O)5)COC(C)=O)O)c(c1)ccc(OC(O2)C(C(C(C(CO)2)O)O)O)c1 |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 48 52 0 0 0 0 0 0 0 0999 V2000 -2.3379 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -2.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 -0.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 0.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -2.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0621 1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1940 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2828 0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8085 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 0.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 0.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8503 1.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2828 -0.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 1.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9668 1.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 0.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 -0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 -1.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 -0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 -0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 -1.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 2.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7319 2.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 2.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5455 -0.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 -2.5788 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 15 19 1 0 0 0 0 20 3 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 23 28 1 0 0 0 0 26 29 1 0 0 0 0 24 18 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 1 0 0 0 38 37 1 1 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 34 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 19 35 1 0 0 0 0 36 37 1 1 0 0 0 27 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 22 46 1 0 0 0 0 47 48 1 0 0 0 0 37 47 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 47 48 M SBL 1 1 52 M SMT 1 CH2OH M SBV 1 52 -0.6132 0.5692 S SKP 5 ID FL3FAAGS0054 FORMULA C31H34O17 EXACTMASS 678.179599662 AVERAGEMASS 678.5914600000001 SMILES C(C(=O)3)=C(Oc(c4)c3c(cc4OC(C(O)5)OC(C(OC(C)=O)C(O)5)COC(C)=O)O)c(c1)ccc(OC(O2)C(C(C(C(CO)2)O)O)O)c1 M END