Mol:COX00009
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 2136 | + | 2136 |
− | CDK 9/16/09,16:57 | + | CDK 9/16/09,16:57 |
− | + | ||
− | 32 33 0 0 0 0 0 0 0 0999 V2000 | + | 32 33 0 0 0 0 0 0 0 0999 V2000 |
− | 4.5981 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.7942 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7942 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.9282 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1962 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.0622 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1962 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.9282 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.4607 0.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.4607 0.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.6637 0.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.6637 0.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.7331 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7331 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9272 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9272 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.8671 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.8671 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.7932 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7932 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2690 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2690 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4631 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4631 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4631 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4631 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.3312 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.3312 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 11 2 0 0 0 0 | 1 11 2 0 0 0 0 | ||
2 16 1 0 0 0 0 | 2 16 1 0 0 0 0 | ||
Line 68: | Line 68: | ||
18 30 1 0 0 0 0 | 18 30 1 0 0 0 0 | ||
19 31 1 0 0 0 0 | 19 31 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Amfenac | + | NAME Amfenac |
+ | ID COX00009 | ||
+ | FORMULA C15H13NO3 | ||
+ | EXACTMASS 255.089543287 | ||
+ | AVERAGEMASS 255.26866 | ||
+ | SMILES [H]OC(=O)C([H])([H])c(c([H])2)c(N([H])[H])c(c([H])c([H])2)C(=O)c(c([H])1)c([H])c([H])c([H])c([H])1 | ||
M END | M END |
Latest revision as of 20:46, 21 February 2011
2136 CDK 9/16/09,16:57 32 33 0 0 0 0 0 0 0 0999 V2000 4.5981 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 0.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 S SKP 6 NAME Amfenac ID COX00009 FORMULA C15H13NO3 EXACTMASS 255.089543287 AVERAGEMASS 255.26866 SMILES [H]OC(=O)C([H])([H])c(c([H])2)c(N([H])[H])c(c([H])c([H])2)C(=O)c(c([H])1)c([H])c([H])c([H])c([H])1 M END