Mol:FL7AAGGL0029
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 |
− | -3.3881 1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3881 1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3881 1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3881 1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6737 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6737 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9592 1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9592 1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9592 1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9592 1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6737 2.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6737 2.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2448 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2448 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5304 1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5304 1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5304 1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5304 1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2448 2.3844 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.2448 2.3844 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | 0.1838 2.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1838 2.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9120 1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9120 1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6401 2.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6401 2.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6401 3.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6401 3.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9120 3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9120 3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1838 3.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1838 3.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1022 2.3843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1022 2.3843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3680 3.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3680 3.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6737 -0.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6737 -0.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2103 0.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2103 0.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6804 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6804 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0293 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0293 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2985 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2985 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0266 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0266 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6804 -2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6804 -2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4562 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4562 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7001 0.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7001 0.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0396 -1.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0396 -1.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4759 -2.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4759 -2.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0609 -2.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0609 -2.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5174 0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5174 0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9072 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9072 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6891 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6891 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3962 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3962 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9736 0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9736 0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2741 0.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2741 0.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2542 -0.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2542 -0.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2329 -0.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2329 -0.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1022 0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1022 0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9120 4.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9120 4.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4664 -3.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4664 -3.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3018 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3018 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8899 -3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8899 -3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3004 -4.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3004 -4.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3680 1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3680 1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4793 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4793 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1104 -3.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1104 -3.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4793 -4.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4793 -4.4859 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 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
− | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
− | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
− | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
− | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
− | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
− | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
− | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
− | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
− | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
− | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
− | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
− | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 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 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 |
− | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
− | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
− | 24 30 1 0 0 0 0 | + | 24 30 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 |
− | 32 37 1 0 0 0 0 | + | 32 37 1 0 0 0 0 |
− | 33 38 1 0 0 0 0 | + | 33 38 1 0 0 0 0 |
− | 34 39 1 0 0 0 0 | + | 34 39 1 0 0 0 0 |
− | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
− | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
− | 15 40 1 0 0 0 0 | + | 15 40 1 0 0 0 0 |
− | 30 41 1 0 0 0 0 | + | 30 41 1 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
− | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
− | 42 44 2 0 0 0 0 | + | 42 44 2 0 0 0 0 |
− | 13 45 1 0 0 0 0 | + | 13 45 1 0 0 0 0 |
− | 46 47 2 0 0 0 0 | + | 46 47 2 0 0 0 0 |
− | 46 48 1 0 0 0 0 | + | 46 48 1 0 0 0 0 |
− | 43 46 1 0 0 0 0 | + | 43 46 1 0 0 0 0 |
− | M CHG 1 10 1 | + | M CHG 1 10 1 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 3 46 47 48 | + | M SAL 1 3 46 47 48 |
− | M SBL 1 1 52 | + | M SBL 1 1 52 |
− | M SMT 1 ^ COOH | + | M SMT 1 ^ COOH |
− | M SBV 1 52 0.5894 0.3964 | + | M SBV 1 52 0.5894 0.3964 |
− | S SKP 5 | + | S SKP 5 |
− | ID FL7AAGGL0029 | + | ID FL7AAGGL0029 |
− | FORMULA C29H31O19 | + | FORMULA C29H31O19 |
− | EXACTMASS 683.14595381 | + | EXACTMASS 683.14595381 |
− | AVERAGEMASS 683.54504 | + | AVERAGEMASS 683.54504 |
− | SMILES OC(C(OC(O5)C(C(O)C(C5)O)O)1)C(O)C(OC(Oc(c3c(c4)cc(c(c4O)O)O)cc(c([o+1]3)2)c(O)cc(O)c2)1)COC(CC(O)=O)=O | + | SMILES OC(C(OC(O5)C(C(O)C(C5)O)O)1)C(O)C(OC(Oc(c3c(c4)cc(c(c4O)O)O)cc(c([o+1]3)2)c(O)cc(O)c2)1)COC(CC(O)=O)=O |
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 -3.3881 1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 2.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 2.3844 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.1838 2.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 2.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 3.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 3.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 2.3843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 3.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 -0.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 0.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2985 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 0.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 -2.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 -2.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 0.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -0.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 4.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -3.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 -3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -4.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 -3.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 -4.4859 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 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 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 27 31 1 0 0 0 0 22 20 1 0 0 0 0 15 40 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 42 44 2 0 0 0 0 13 45 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 43 46 1 0 0 0 0 M CHG 1 10 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 46 47 48 M SBL 1 1 52 M SMT 1 ^ COOH M SBV 1 52 0.5894 0.3964 S SKP 5 ID FL7AAGGL0029 FORMULA C29H31O19 EXACTMASS 683.14595381 AVERAGEMASS 683.54504 SMILES OC(C(OC(O5)C(C(O)C(C5)O)O)1)C(O)C(OC(Oc(c3c(c4)cc(c(c4O)O)O)cc(c([o+1]3)2)c(O)cc(O)c2)1)COC(CC(O)=O)=O M END