Mol:FL3FEAGN0001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 46 50 0 0 0 0 0 0 0 0999 V2000 | + | 46 50 0 0 0 0 0 0 0 0999 V2000 |
− | -0.4698 1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4698 1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4698 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4698 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2446 0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2446 0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9591 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9591 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9591 1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9591 1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2446 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2446 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6735 0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6735 0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3880 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3880 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3880 1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3880 1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6735 1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6735 1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6735 -0.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6735 -0.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1020 1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1020 1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8302 1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8302 1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5583 1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5583 1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5583 2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5583 2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8302 3.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8302 3.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1020 2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1020 2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1839 1.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1839 1.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.2862 3.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2862 3.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2446 -0.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2446 -0.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1772 0.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1772 0.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5558 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5558 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9024 1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9024 1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0061 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0061 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0538 1.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0538 1.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7136 2.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7136 2.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5947 1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5947 1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.2862 1.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.2862 1.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.7754 1.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7754 1.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1669 1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1669 1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1772 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1772 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5056 -0.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5056 -0.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7658 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7658 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4175 -0.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4175 -0.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1074 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1074 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7947 -0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7947 -0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.4820 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4820 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.4820 -1.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4820 -1.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7947 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7947 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1074 -1.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1074 -1.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.0297 -2.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.0297 -2.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7947 -2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7947 -2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7988 -3.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7988 -3.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.2035 2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2035 2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.2488 2.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.2488 2.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6789 3.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6789 3.4017 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 |
− | 2 21 1 0 0 0 0 | + | 2 21 1 0 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
− | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 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 |
− | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
− | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
− | 25 18 1 0 0 0 0 | + | 25 18 1 0 0 0 0 |
− | 21 31 1 0 0 0 0 | + | 21 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 |
− | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
− | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
− | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
− | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
− | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
− | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
− | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
− | 40 35 1 0 0 0 0 | + | 40 35 1 0 0 0 0 |
− | 38 41 1 0 0 0 0 | + | 38 41 1 0 0 0 0 |
− | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
− | 39 42 1 0 0 0 0 | + | 39 42 1 0 0 0 0 |
− | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
− | 44 46 1 0 0 0 0 | + | 44 46 1 0 0 0 0 |
− | 27 44 1 0 0 0 0 | + | 27 44 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 42 43 | + | M SAL 1 2 42 43 |
− | M SBL 1 1 47 | + | M SBL 1 1 47 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SBV 1 47 0.0000 0.5829 | + | M SBV 1 47 0.0000 0.5829 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 3 44 45 46 | + | M SAL 2 3 44 45 46 |
− | M SBL 2 1 50 | + | M SBL 2 1 50 |
− | M SMT 2 ^COOH | + | M SMT 2 ^COOH |
− | M SBV 2 50 0.6088 -0.6088 | + | M SBV 2 50 0.6088 -0.6088 |
− | S SKP 5 | + | S SKP 5 |
− | ID FL3FEAGN0001 | + | ID FL3FEAGN0001 |
− | FORMULA C31H26O15 | + | FORMULA C31H26O15 |
− | EXACTMASS 638.127170162 | + | EXACTMASS 638.127170162 |
− | AVERAGEMASS 638.52914 | + | AVERAGEMASS 638.52914 |
− | SMILES Oc(c(OC(=O)C=Cc(c5)cc(OC)c(O)c5)3)c(C2=O)c(cc3OC(C4O)OC(C(C4O)O)C(O)=O)OC(=C2)c(c1)ccc(c1)O | + | SMILES Oc(c(OC(=O)C=Cc(c5)cc(OC)c(O)c5)3)c(C2=O)c(cc3OC(C4O)OC(C(C4O)O)C(O)=O)OC(=C2)c(c1)ccc(c1)O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 46 50 0 0 0 0 0 0 0 0999 V2000 -0.4698 1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4698 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 -0.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 3.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 1.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 3.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 -0.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 0.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 1.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 2.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2862 1.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 1.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 -0.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 -0.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 -0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 -1.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 -1.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0297 -2.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 -2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -3.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2035 2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 2.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 3.4017 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 2 21 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 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 18 1 0 0 0 0 21 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 38 41 1 0 0 0 0 42 43 1 0 0 0 0 39 42 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 27 44 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 42 43 M SBL 1 1 47 M SMT 1 OCH3 M SBV 1 47 0.0000 0.5829 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 44 45 46 M SBL 2 1 50 M SMT 2 ^COOH M SBV 2 50 0.6088 -0.6088 S SKP 5 ID FL3FEAGN0001 FORMULA C31H26O15 EXACTMASS 638.127170162 AVERAGEMASS 638.52914 SMILES Oc(c(OC(=O)C=Cc(c5)cc(OC)c(O)c5)3)c(C2=O)c(cc3OC(C4O)OC(C(C4O)O)C(O)=O)OC(=C2)c(c1)ccc(c1)O M END