Mol:COX00079
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 6420073 | + | 6420073 |
− | CDK 9/16/09,17:12 | + | CDK 9/16/09,17:12 |
− | + | ||
− | 71 75 0 0 0 0 0 0 0 0999 V2000 | + | 71 75 0 0 0 0 0 0 0 0999 V2000 |
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15 1 1 6 0 0 0 | 15 1 1 6 0 0 0 | ||
1 47 1 0 0 0 0 | 1 47 1 0 0 0 0 | ||
Line 149: | Line 149: | ||
38 68 1 0 0 0 0 | 38 68 1 0 0 0 0 | ||
38 69 1 0 0 0 0 | 38 69 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Rolitetracycline | + | NAME Rolitetracycline |
+ | ID COX00079 | ||
+ | FORMULA C27H33N3O8 | ||
+ | EXACTMASS 527.226765047 | ||
+ | AVERAGEMASS 527.56634 | ||
+ | SMILES [H]C([H])(N(C5([H])[H])C(C(C([H])([H])5)([H])[H])([H])[H])N(C(O[H])=C(C(=O)1)C(C(C(=O)4)(C(C(C(C4=3)(C(C([H])([H])[H])(O[H])c(c(C(O[H])3)2)c(c(c(c(O[H])2)[H])[H])[H])[H])([H])[H])(C(N(C([H])([H])[H])C([H])([H])[H])1[H])[H])O[H])=O)[H] | ||
M END | M END |
Latest revision as of 20:47, 21 February 2011
6420073 CDK 9/16/09,17:12 71 75 0 0 0 0 0 0 0 0999 V2000 8.8481 1.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9640 -1.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7141 2.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4642 1.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4625 2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2997 2.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 2.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9657 -1.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 0.6095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8481 -0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5801 -0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7141 -0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8481 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9541 -0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4740 -0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5801 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7141 1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9541 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3801 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0480 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4740 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0480 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3801 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9641 -1.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3113 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8374 -2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3113 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2550 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2550 0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5735 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3155 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1126 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4952 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4307 -1.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6479 -2.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4974 -2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5381 2.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6478 -2.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3041 -1.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 -1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 -2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 -3.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5337 -2.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1412 -1.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9958 2.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7908 -0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7908 0.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 -0.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 1.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 1.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 1.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 1.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 -1.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 -0.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 0.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -0.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 -0.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -1.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 2.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8330 2.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 1 47 1 0 0 0 0 17 2 1 1 0 0 0 2 48 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 23 1 0 0 0 0 5 56 1 0 0 0 0 6 22 2 0 0 0 0 7 30 1 0 0 0 0 7 71 1 0 0 0 0 8 31 1 0 0 0 0 8 70 1 0 0 0 0 16 9 1 6 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 10 59 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 2 0 0 0 0 25 30 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 S SKP 6 NAME Rolitetracycline ID COX00079 FORMULA C27H33N3O8 EXACTMASS 527.226765047 AVERAGEMASS 527.56634 SMILES [H]C([H])(N(C5([H])[H])C(C(C([H])([H])5)([H])[H])([H])[H])N(C(O[H])=C(C(=O)1)C(C(C(=O)4)(C(C(C(C4=3)(C(C([H])([H])[H])(O[H])c(c(C(O[H])3)2)c(c(c(c(O[H])2)[H])[H])[H])[H])([H])[H])(C(N(C([H])([H])[H])C([H])([H])[H])1[H])[H])O[H])=O)[H] M END