Mol:COX00046
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 3064246 | + | 3064246 |
− | CDK 9/16/09,17:5 | + | CDK 9/16/09,17:5 |
− | + | ||
− | 54 58 0 0 0 0 0 0 0 0999 V2000 | + | 54 58 0 0 0 0 0 0 0 0999 V2000 |
− | 7.8003 -0.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.8003 -0.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.9674 2.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.9674 2.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5381 -1.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5381 -1.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.5124 0.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5124 0.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0683 -1.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0683 -1.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.9343 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9343 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.9343 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9343 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8652 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8652 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 7.8443 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.8443 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.2022 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2022 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.7815 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7815 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0683 0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0683 0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.9502 -2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9502 -2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.8523 -2.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.8523 -2.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.2022 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2022 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.7203 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.7203 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.6713 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.6713 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1253 2.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1253 2.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.5624 1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5624 1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3083 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3083 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.0163 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.0163 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3083 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3083 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4022 -0.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4022 -0.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4022 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4022 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.4712 0.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4712 0.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 5.8342 -2.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8342 -2.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.4559 -1.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.4559 -1.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 5.5899 0.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5899 0.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1751 -0.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1751 -0.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 8.4623 -2.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.4623 -2.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.6340 1.8024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.6340 1.8024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.1007 1.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1007 1.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2687 1.9689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2687 1.9689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.3372 -0.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.3372 -0.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.4068 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.4068 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.5729 2.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.5729 2.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.2809 0.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.2809 0.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.1148 0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.1148 0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3155 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3155 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.4190 1.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.4190 1.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3155 1.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3155 1.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8665 0.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8665 0.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.0963 2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.0963 2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -0.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -0.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 6 1 0 0 0 0 | 1 6 1 0 0 0 0 | ||
1 44 1 0 0 0 0 | 1 44 1 0 0 0 0 | ||
Line 115: | Line 115: | ||
24 25 1 0 0 0 0 | 24 25 1 0 0 0 0 | ||
25 52 1 0 0 0 0 | 25 52 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Hydroxybutorphanol | + | NAME Hydroxybutorphanol |
+ | ID COX00046 | ||
+ | FORMULA C21H29NO3 | ||
+ | EXACTMASS 343.21474379899996 | ||
+ | AVERAGEMASS 343.45989999999995 | ||
+ | SMILES [H]Oc(c([H])5)c([H])c(c(c([H])5)3)C(C([H])([H])4)(C([H])([H])1)C(O[H])(C([H])([H])C([H])([H])C([H])([H])4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])C([H])(O[H])2)C([H])([H])1 | ||
M END | M END |
Latest revision as of 20:47, 21 February 2011
3064246 CDK 9/16/09,17:5 54 58 0 0 0 0 0 0 0 0999 V2000 7.8003 -0.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9674 2.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 0.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 -1.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 -2.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8443 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 -2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 -2.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7203 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1253 2.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5624 1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0163 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 0.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 -0.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 -0.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -2.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8342 -2.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4559 -1.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0488 -0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5899 0.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1751 -0.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 1.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 1.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -3.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3475 -3.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0659 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4623 -2.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 1.8024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 1.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 1.9689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 -0.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4068 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 2.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2809 0.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1148 0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4190 1.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 1.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0963 2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 44 1 0 0 0 0 2 22 1 0 0 0 0 2 53 1 0 0 0 0 3 24 1 0 0 0 0 3 54 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 52 1 0 0 0 0 S SKP 6 NAME Hydroxybutorphanol ID COX00046 FORMULA C21H29NO3 EXACTMASS 343.21474379899996 AVERAGEMASS 343.45989999999995 SMILES [H]Oc(c([H])5)c([H])c(c(c([H])5)3)C(C([H])([H])4)(C([H])([H])1)C(O[H])(C([H])([H])C([H])([H])C([H])([H])4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])C([H])(O[H])2)C([H])([H])1 M END