Mol:FL1C9ANP0001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 24 26 0 0 0 0 0 0 0 0999 V2000 | + | 24 26 0 0 0 0 0 0 0 0999 V2000 |
− | 1.5271 0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5271 0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5271 0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5271 0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0834 -0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0834 -0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6397 0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6397 0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6397 0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6397 0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0834 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0834 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2701 0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2701 0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8264 -0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8264 -0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2860 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2860 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8469 0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8469 0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2860 -0.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2860 -0.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8469 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8469 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3995 1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3995 1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9522 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9522 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9522 0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9522 0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3995 -0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3995 -0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1960 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1960 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5047 1.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5047 1.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5048 -0.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5048 -0.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5048 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5048 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9522 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9522 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3995 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3995 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1960 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1960 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0678 -1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0678 -1.2387 0.0000 C 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 |
− | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
− | 7 9 1 0 0 0 0 | + | 7 9 1 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
− | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
− | 10 12 2 0 0 0 0 | + | 10 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 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
− | 17 5 1 0 0 0 0 | + | 17 5 1 0 0 0 0 |
− | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
− | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
− | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
− | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
− | 22 16 1 0 0 0 0 | + | 22 16 1 0 0 0 0 |
− | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
− | 20 24 1 0 0 0 0 | + | 20 24 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL1C9ANP0001 | + | ID FL1C9ANP0001 |
− | KNApSAcK_ID C00007076 | + | KNApSAcK_ID C00007076 |
− | NAME Crotmadine | + | NAME Crotmadine |
− | CAS_RN 92662-86-7 | + | CAS_RN 92662-86-7 |
− | FORMULA C20H20O4 | + | FORMULA C20H20O4 |
− | EXACTMASS 324.136159128 | + | EXACTMASS 324.136159128 |
− | AVERAGEMASS 324.37039999999996 | + | AVERAGEMASS 324.37039999999996 |
− | SMILES Oc(c3)ccc(c3)C=CC(c(c1)c(C2)c(OC(C2)(C)C)c(c1)O)=O | + | SMILES Oc(c3)ccc(c3)C=CC(c(c1)c(C2)c(OC(C2)(C)C)c(c1)O)=O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 24 26 0 0 0 0 0 0 0 0999 V2000 1.5271 0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 -0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 -0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 -0.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 1.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 -0.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 -1.2387 0.0000 C 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 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 10 1 0 0 0 0 17 5 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 16 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 S SKP 8 ID FL1C9ANP0001 KNApSAcK_ID C00007076 NAME Crotmadine CAS_RN 92662-86-7 FORMULA C20H20O4 EXACTMASS 324.136159128 AVERAGEMASS 324.37039999999996 SMILES Oc(c3)ccc(c3)C=CC(c(c1)c(C2)c(OC(C2)(C)C)c(c1)O)=O M END