Mol:COX00102
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 39765 | + | 39765 |
− | CDK 9/16/09,17:17 | + | CDK 9/16/09,17:17 |
− | + | ||
− | 97102 0 0 0 0 0 0 0 0999 V2000 | + | 97102 0 0 0 0 0 0 0 0999 V2000 |
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− | 10.2012 4.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2012 4.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.5979 3.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.5979 3.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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13 1 1 1 0 0 0 | 13 1 1 1 0 0 0 | ||
1 34 1 0 0 0 0 | 1 34 1 0 0 0 0 | ||
Line 202: | Line 202: | ||
40 96 1 0 0 0 0 | 40 96 1 0 0 0 0 | ||
40 97 1 0 0 0 0 | 40 97 1 0 0 0 0 | ||
− | M CHG 1 5 1 | + | M CHG 1 5 1 |
− | S SKP | + | S SKP 6 |
− | NAME Vecuronium | + | NAME Vecuronium |
+ | ID COX00102 | ||
+ | FORMULA C34H57N2O4 | ||
+ | EXACTMASS 557.431833322 | ||
+ | AVERAGEMASS 557.82746 | ||
+ | SMILES C(C6([H])[H])(C(C([H])([H])N(C6([H])[H])(C(C([H])([H])1)([H])C([H])(C(C([H])([H])[H])(C([H])([H])5)C1([H])C([H])(C4([H])[H])C(C([H])([H])5)([H])C(C(C([H])([H])4)3[H])(C([H])([H])[H])C([H])([H])C(C(OC(=O)C([H])([H])[H])([H])C3([H])[H])([H])N(C([H])([H])2)C([H])([H])C(C([H])([H])C2([H])[H])([H])[H])OC(=O)C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H] | ||
M END | M END |
Latest revision as of 20:48, 21 February 2011
39765 CDK 9/16/09,17:17 97102 0 0 0 0 0 0 0 0999 V2000 10.3658 2.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -2.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7194 2.5961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 -3.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6387 0.3028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.1579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1089 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1089 0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 -0.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 -0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6387 0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0551 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0551 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2589 -1.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3609 -2.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 -0.1400 0.0000 C 0 0 0 0 0 0 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0 0 9 18 1 0 0 0 0 9 42 1 1 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 43 1 6 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 1 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 48 1 6 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 23 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 25 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 25 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 30 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 31 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 31 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 35 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 36 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 37 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 40 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 40 97 1 0 0 0 0 M CHG 1 5 1 S SKP 6 NAME Vecuronium ID COX00102 FORMULA C34H57N2O4 EXACTMASS 557.431833322 AVERAGEMASS 557.82746 SMILES C(C6([H])[H])(C(C([H])([H])N(C6([H])[H])(C(C([H])([H])1)([H])C([H])(C(C([H])([H])[H])(C([H])([H])5)C1([H])C([H])(C4([H])[H])C(C([H])([H])5)([H])C(C(C([H])([H])4)3[H])(C([H])([H])[H])C([H])([H])C(C(OC(=O)C([H])([H])[H])([H])C3([H])[H])([H])N(C([H])([H])2)C([H])([H])C(C([H])([H])C2([H])[H])([H])[H])OC(=O)C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H] M END