Mol:COX00027
From Metabolomics.JP
3078 CDK 9/16/09,17:1 45 47 0 0 0 0 0 0 0 0999 V2000 5.4641 -0.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -0.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0727 -1.7723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -1.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0611 -2.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9444 -1.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 -1.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6032 -1.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4412 -2.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0540 -3.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6811 -2.7794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2482 -1.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4849 -0.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6407 -0.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1701 -0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4003 0.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5542 0.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 23 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 S SKP 6 NAME Dimefline ID COX00027 FORMULA C20H21NO3 EXACTMASS 323.15214354299997 AVERAGEMASS 323.38568 SMILES [H]C([H])([H])Oc(c([H])3)c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(O1)c(c([H])3)C(=O)C(C([H])([H])[H])=C1c(c([H])2)c([H])c([H])c([H])c([H])2 M END