Mol:COX00051
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 4031 | + | 4031 |
− | CDK 9/16/09,17:6 | + | CDK 9/16/09,17:6 |
− | + | ||
− | 66 67 0 0 0 0 0 0 0 0999 V2000 | + | 66 67 0 0 0 0 0 0 0 0999 V2000 |
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− | 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1962 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.6603 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.6603 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.5263 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5263 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.0622 1.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 1.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.8501 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.8501 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.4516 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4516 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.2521 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2521 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.3913 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.3913 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.7942 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7942 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.7942 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7942 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.1972 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.1972 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1951 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1951 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 2.3100 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3100 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 1.6900 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6900 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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1 16 1 0 0 0 0 | 1 16 1 0 0 0 0 | ||
1 22 1 0 0 0 0 | 1 22 1 0 0 0 0 | ||
Line 136: | Line 136: | ||
31 65 1 0 0 0 0 | 31 65 1 0 0 0 0 | ||
31 66 1 0 0 0 0 | 31 66 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Mebeverine | + | NAME Mebeverine |
+ | ID COX00051 | ||
+ | FORMULA C25H35NO5 | ||
+ | EXACTMASS 429.251523235 | ||
+ | AVERAGEMASS 429.54913999999997 | ||
+ | SMILES C([H])(C([H])([H])[H])(C([H])([H])c(c([H])2)c([H])c([H])c(OC([H])([H])[H])c([H])2)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])1)c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])1 | ||
M END | M END |
Latest revision as of 20:47, 21 February 2011
4031 CDK 9/16/09,17:6 66 67 0 0 0 0 0 0 0 0999 V2000 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 29 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 18 20 2 0 0 0 0 18 52 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 S SKP 6 NAME Mebeverine ID COX00051 FORMULA C25H35NO5 EXACTMASS 429.251523235 AVERAGEMASS 429.54913999999997 SMILES C([H])(C([H])([H])[H])(C([H])([H])c(c([H])2)c([H])c([H])c(OC([H])([H])[H])c([H])2)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])1)c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])1 M END