Mol:COX00102
From Metabolomics.JP
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 0 0 0 0 0 0
9.1089 1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5234 -2.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4746 0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5838 -1.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5047 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6387 1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1387 -0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3708 0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5047 1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3708 1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7435 0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8602 -0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6979 2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8833 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7120 -3.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0086 3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1936 -0.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9388 -1.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0697 0.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9204 -0.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6676 1.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8041 -1.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5925 -0.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4619 -2.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8443 1.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6414 1.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7663 0.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1648 1.3854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4770 -2.3191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8681 -1.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7619 -2.7394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9636 -2.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9482 0.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1501 0.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4889 1.8028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1089 2.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7289 1.8028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9244 -2.7683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 -2.7713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0522 -0.9727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8546 0.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4793 0.9159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0945 0.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 -2.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9033 -0.6722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1062 -0.6722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0281 1.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4267 1.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6757 -0.8732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8287 -1.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6018 -0.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5828 -0.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9814 0.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1062 2.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9033 2.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5828 1.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9814 1.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 0.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2532 -1.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4562 -1.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2873 1.8223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4903 1.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 -0.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 -0.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 1.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3998 0.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4193 3.9455 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
3.1519 -4.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -4.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5361 -3.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13 1 1 1 0 0 0
1 34 1 0 0 0 0
25 2 1 6 0 0 0
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3 34 2 0 0 0 0
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23 6 1 1 0 0 0
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7 8 1 0 0 0 0
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8 21 1 1 0 0 0
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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
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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
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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
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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
