Mol:FL4DAAGS0003
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
− | -3.4822 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4822 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7678 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7678 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0535 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0535 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0535 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0535 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7678 0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7678 0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4822 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4822 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3391 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3391 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6248 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6248 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6248 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6248 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3391 0.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3391 0.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3391 -1.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3391 -1.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1702 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1702 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8953 0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8953 0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6203 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6203 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6203 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6203 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8953 1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8953 1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1702 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1702 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.2134 0.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2134 0.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2115 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2115 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4042 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4042 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9917 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9917 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7849 -0.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7849 -0.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5831 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5831 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9957 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9957 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2024 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2024 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6394 -0.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6394 -0.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6748 -0.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6748 -0.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6130 -0.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6130 -0.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3454 1.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3454 1.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7678 -1.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7678 -1.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2336 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2336 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2134 -1.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2134 -1.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
− | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
− | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
− | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
− | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
− | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
− | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
− | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
− | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
− | 9 12 1 6 0 0 0 | + | 9 12 1 6 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 |
− | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
− | 8 19 1 1 0 0 0 | + | 8 19 1 1 0 0 0 |
− | 20 21 1 0 0 0 0 | + | 20 21 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 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
− | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
− | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
− | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
− | 21 19 1 0 0 0 0 | + | 21 19 1 0 0 0 0 |
− | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
− | 2 30 1 0 0 0 0 | + | 2 30 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 23 31 1 0 0 0 0 | + | 23 31 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 31 32 | + | M SAL 1 2 31 32 |
− | M SBL 1 1 35 | + | M SBL 1 1 35 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SBV 1 35 -0.6505 -0.0766 | + | M SBV 1 35 -0.6505 -0.0766 |
− | S SKP 5 | + | S SKP 5 |
− | ID FL4DAAGS0003 | + | ID FL4DAAGS0003 |
− | FORMULA C21H22O11 | + | FORMULA C21H22O11 |
− | EXACTMASS 450.116211546 | + | EXACTMASS 450.116211546 |
− | AVERAGEMASS 450.39278 | + | AVERAGEMASS 450.39278 |
− | SMILES O(C(C(=O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)C(C(O)1)OC(CO)C(O)C1O | + | SMILES O(C(C(=O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)C(C(O)1)OC(CO)C(O)C1O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -3.4822 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 0.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 -1.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 0.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -0.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -0.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 -0.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 1.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -1.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 -1.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 6 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 6 18 1 0 0 0 0 8 19 1 1 0 0 0 20 21 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 20 1 0 0 0 0 20 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 21 19 1 0 0 0 0 15 29 1 0 0 0 0 2 30 1 0 0 0 0 31 32 1 0 0 0 0 23 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 35 M SMT 1 CH2OH M SBV 1 35 -0.6505 -0.0766 S SKP 5 ID FL4DAAGS0003 FORMULA C21H22O11 EXACTMASS 450.116211546 AVERAGEMASS 450.39278 SMILES O(C(C(=O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)C(C(O)1)OC(CO)C(O)C1O M END