Mol:COX00070
From Metabolomics.JP
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
