Mol:COX00019
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | 2476 | + | 2476 |
| − | CDK 9/16/09,16:59 | + | CDK 9/16/09,16:59 |
| − | + | ||
| − | 75 81 0 0 0 0 0 0 0 0999 V2000 | + | 75 81 0 0 0 0 0 0 0 0999 V2000 |
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1 9 1 0 0 0 0 | 1 9 1 0 0 0 0 | ||
1 21 1 0 0 0 0 | 1 21 1 0 0 0 0 | ||
| Line 159: | Line 159: | ||
34 73 1 0 0 0 0 | 34 73 1 0 0 0 0 | ||
34 74 1 0 0 0 0 | 34 74 1 0 0 0 0 | ||
| − | S SKP | + | S SKP 6 |
| − | NAME Buprenorphine | + | NAME Buprenorphine |
| + | ID COX00019 | ||
| + | FORMULA C29H41NO4 | ||
| + | EXACTMASS 467.30355880499997 | ||
| + | AVERAGEMASS 467.64017999999993 | ||
| + | SMILES C(O[H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(C([H])([H])6)([H])C(C([H])([H])7)(C(C514)(Oc(c(O[H])2)c1c(C(C(C56C7([H])[H])([H])N(C([H])([H])C4([H])[H])C([H])([H])C(C3([H])[H])(C3([H])[H])[H])([H])[H])c([H])c([H])2)[H])OC([H])([H])[H])C([H])([H])[H] | ||
M END | M END | ||
Latest revision as of 20:46, 21 February 2011
2476
CDK 9/16/09,16:59
75 81 0 0 0 0 0 0 0 0999 V2000
5.0395 -2.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6200 -2.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0154 -0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5328 -1.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9805 -1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0154 -1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3478 -1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5328 0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9805 -0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4631 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0503 -0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5677 -1.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5677 0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0514 -2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0395 1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0851 -0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0851 -1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1200 -0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.6081 -1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6374 -1.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6439 -3.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3828 0.6053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8729 0.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.9380 -0.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 -0.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6487 -0.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6754 1.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9851 0.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1109 2.2305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4205 1.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0821 1.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1457 3.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
S SKP 6
NAME Buprenorphine
ID COX00019
FORMULA C29H41NO4
EXACTMASS 467.30355880499997
AVERAGEMASS 467.64017999999993
SMILES C(O[H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(C([H])([H])6)([H])C(C([H])([H])7)(C(C514)(Oc(c(O[H])2)c1c(C(C(C56C7([H])[H])([H])N(C([H])([H])C4([H])[H])C([H])([H])C(C3([H])[H])(C3([H])[H])[H])([H])[H])c([H])c([H])2)[H])OC([H])([H])[H])C([H])([H])[H]
M END
