Mol:COX00090
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 5403 | + | 5403 |
− | CDK 9/16/09,17:14 | + | CDK 9/16/09,17:14 |
− | + | ||
− | 35 35 0 0 0 0 0 0 0 0999 V2000 | + | 35 35 0 0 0 0 0 0 0 0999 V2000 |
− | 2.8660 0.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 0.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -2.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -2.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 -2.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -2.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 1.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 1.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 2.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 2.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 2.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 2.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9641 3.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9641 3.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.9641 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.9641 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 -1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 -2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0611 2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0611 2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.8101 0.2944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8101 0.2944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.2087 0.9846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2087 0.9846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 0.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 0.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.6401 2.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.6401 2.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.8671 3.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.8671 3.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0201 3.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0201 3.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5010 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5010 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6541 3.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6541 3.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.4272 2.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4272 2.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4272 1.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4272 1.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.2741 0.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.2741 0.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.5010 1.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5010 1.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1350 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3291 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3291 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 1.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 1.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 7 1 0 0 0 0 | 1 7 1 0 0 0 0 | ||
1 32 1 0 0 0 0 | 1 32 1 0 0 0 0 | ||
Line 73: | Line 73: | ||
15 16 2 0 0 0 0 | 15 16 2 0 0 0 0 | ||
16 33 1 0 0 0 0 | 16 33 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Terbutaline | + | NAME Terbutaline |
+ | ID COX00090 | ||
+ | FORMULA C12H19NO3 | ||
+ | EXACTMASS 225.136493479 | ||
+ | AVERAGEMASS 225.2842 | ||
+ | SMILES [H]Oc(c([H])1)c([H])c(c([H])c(O[H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | ||
M END | M END |
Latest revision as of 20:48, 21 February 2011
5403 CDK 9/16/09,17:14 35 35 0 0 0 0 0 0 0 0999 V2000 2.8660 0.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.2944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.9846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 1.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 0.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 32 1 0 0 0 0 2 14 1 0 0 0 0 2 34 1 0 0 0 0 3 15 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 33 1 0 0 0 0 S SKP 6 NAME Terbutaline ID COX00090 FORMULA C12H19NO3 EXACTMASS 225.136493479 AVERAGEMASS 225.2842 SMILES [H]Oc(c([H])1)c([H])c(c([H])c(O[H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] M END