Mol:COX00070
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 11018 | + | 11018 |
− | CDK 9/16/09,17:10 | + | CDK 9/16/09,17:10 |
− | + | ||
− | 51 53 0 0 0 0 0 0 0 0999 V2000 | + | 51 53 0 0 0 0 0 0 0 0999 V2000 |
− | 4.8100 -0.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8100 -0.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3100 0.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3100 0.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.8100 1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8100 1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.3045 -1.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.3045 -1.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3100 -1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3100 -1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.5124 -2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.5124 -2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.9033 -2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.9033 -2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.6464 -3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.6464 -3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.2827 -1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.2827 -1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.4091 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4091 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8100 -0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8100 -0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3100 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3100 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3100 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3100 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3100 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3100 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3100 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3100 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4440 -1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4440 -1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4440 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4440 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1760 -1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1760 -1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1760 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1760 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4440 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4440 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4440 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4440 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1760 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1760 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1760 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1760 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3100 -2.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3100 -2.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3100 3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3100 3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.7729 -0.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.7729 -0.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.7646 -3.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7646 -3.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1021 -2.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1021 -2.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.3663 -2.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3663 -2.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5388 -2.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5388 -2.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.1857 -3.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1857 -3.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.0108 -3.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.0108 -3.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.4116 -2.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.4116 -2.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.8891 -1.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.8891 -1.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1538 -0.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1538 -0.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.0257 -0.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0257 -0.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.4739 -0.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4739 -0.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.7925 -0.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.7925 -0.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3926 -0.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3926 -0.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.7023 -0.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7023 -0.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 0.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 0.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9070 -1.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9070 -1.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9070 1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9070 1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.7130 -1.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7130 -1.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.7130 1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7130 1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9070 -2.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9070 -2.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9070 2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9070 2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.7130 -2.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7130 -2.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.7130 2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7130 2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3100 -3.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3100 -3.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3100 3.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3100 3.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 11 1 0 0 0 0 | 1 11 1 0 0 0 0 | ||
1 12 1 0 0 0 0 | 1 12 1 0 0 0 0 | ||
Line 107: | Line 107: | ||
24 50 1 0 0 0 0 | 24 50 1 0 0 0 0 | ||
25 51 1 0 0 0 0 | 25 51 1 0 0 0 0 | ||
− | M CHG 1 4 1 | + | M CHG 1 4 1 |
− | S SKP | + | S SKP 6 |
− | NAME Poldine | + | NAME Poldine |
+ | ID COX00070 | ||
+ | FORMULA C21H26NO3 | ||
+ | EXACTMASS 340.191268703 | ||
+ | AVERAGEMASS 340.43607999999995 | ||
+ | SMILES [H]c(c([H])3)c([H])c([H])c(c([H])3)C(O[H])(C(=O)OC([H])([H])C([H])(C([H])([H])2)N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])2)c(c([H])1)c([H])c([H])c([H])c([H])1 | ||
M END | M END |
Latest revision as of 20:47, 21 February 2011
11018 CDK 9/16/09,17:10 51 53 0 0 0 0 0 0 0 0999 V2000 4.8100 -0.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3045 -1.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5124 -2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 -2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 -3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2827 -1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4091 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -2.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 -0.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7646 -3.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1021 -2.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 -2.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -2.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 -3.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 -3.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4116 -2.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8891 -1.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1538 -0.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -0.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4739 -0.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 -0.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 -0.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 -0.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -1.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -1.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -2.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -2.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -3.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 41 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 45 1 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M CHG 1 4 1 S SKP 6 NAME Poldine ID COX00070 FORMULA C21H26NO3 EXACTMASS 340.191268703 AVERAGEMASS 340.43607999999995 SMILES [H]c(c([H])3)c([H])c([H])c(c([H])3)C(O[H])(C(=O)OC([H])([H])C([H])(C([H])([H])2)N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])2)c(c([H])1)c([H])c([H])c([H])c([H])1 M END