Mol:COX00084
From Metabolomics.JP
73393
CDK 9/16/09,17:13
48 54 0 0 0 0 0 0 0 0999 V2000
6.0668 2.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8022 -2.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5351 -2.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8097 1.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 -1.0873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2014 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2014 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 -1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8022 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8022 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5146 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8906 1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6266 0.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6625 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2014 -2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9758 -1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5239 -2.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 -1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7006 1.1506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2039 -1.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6946 -1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4632 -0.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4128 0.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0142 0.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9777 1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1502 0.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 1.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0195 2.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2418 0.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7922 1.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9949 -2.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 -2.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6000 -2.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5957 -1.6088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 1.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4305 -3.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1131 -2.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 -1.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -0.9352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 6 0 0 0
7 11 1 0 0 0 0
7 27 1 6 0 0 0
8 9 1 0 0 0 0
8 28 1 1 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 6 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 6 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 22 2 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 6 0 0 0
17 21 2 0 0 0 0
18 24 2 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
M CHG 1 1 -1
M CHG 1 4 1
S SKP 6
NAME Strychnine_N_Oxide
ID COX00084
FORMULA C21H23N2O3
EXACTMASS 351.17086761200005
AVERAGEMASS 351.419
SMILES [H]c(c([H])7)c([H])c(N61)c(c([H])7)C(C([H])([H])4)(C([H])23)C([H])1C([H])(C([H])5C([H])([H])C(=O)6)C([H])(C(=C([H])C([H])([H])O5)C([H])([H])N(O)(C([H])([H])4)3)C([H])([H])2
M END
