Mol:COX00078
From Metabolomics.JP
5052
CDK 9/16/09,17:11
84 89 0 0 0 0 0 0 0 0999 V2000
10.9540 -2.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3536 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2094 -2.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9357 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7071 1.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6726 1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6031 -2.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3102 1.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9356 -0.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6152 2.1163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1621 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2698 0.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9668 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2526 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5891 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9460 1.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6372 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0314 0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6486 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3746 -0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9679 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3061 3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3280 3.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9114 -1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6648 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3584 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9313 -2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9832 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0198 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3492 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9689 3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6498 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5317 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9988 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6650 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3114 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2904 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6440 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9566 -0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9368 -2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9975 2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6018 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8496 -0.3027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3763 1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6376 0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2246 -0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7750 -1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5276 0.9156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2503 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6509 2.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6444 0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0451 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2548 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5673 -0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9201 3.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3278 3.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5603 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8022 3.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1611 0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8001 -2.8874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5372 -2.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0625 -1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1811 3.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1650 0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 3.5627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0758 -2.8889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1116 -3.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9877 -3.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4712 1.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8984 -1.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4588 3.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5830 3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5412 2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4745 -2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5237 -3.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3991 -3.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5865 2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8037 2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4086 2.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0642 -0.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0149 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1395 0.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 28 1 0 0 0 0
2 20 1 0 0 0 0
2 30 1 0 0 0 0
3 25 1 0 0 0 0
3 34 1 0 0 0 0
4 25 2 0 0 0 0
5 30 2 0 0 0 0
6 33 1 0 0 0 0
6 40 1 0 0 0 0
7 38 1 0 0 0 0
7 42 1 0 0 0 0
8 39 1 0 0 0 0
8 43 1 0 0 0 0
9 41 1 0 0 0 0
9 44 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
11 21 1 0 0 0 0
11 27 1 0 0 0 0
11 61 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 45 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 20 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 31 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 32 2 0 0 0 0
29 65 1 0 0 0 0
30 35 1 0 0 0 0
31 33 2 0 0 0 0
31 66 1 0 0 0 0
32 33 1 0 0 0 0
32 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 39 1 0 0 0 0
36 71 1 0 0 0 0
37 38 2 0 0 0 0
37 72 1 0 0 0 0
38 41 1 0 0 0 0
39 41 2 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
44 84 1 0 0 0 0
S SKP 6
NAME Reserpine
ID COX00078
FORMULA C33H40N2O9
EXACTMASS 608.273380888
AVERAGEMASS 608.67878
SMILES c(C6([H])[H])(c12)c(C(N(C6([H])[H])5)(C(C([H])(C([H])3C(=O)OC([H])([H])[H])C([H])(C5([H])[H])C(C(OC(=O)c(c4[H])c(c(OC([H])([H])[H])c(c(OC([H])([H])[H])4)OC([H])([H])[H])[H])([H])C3(OC([H])([H])[H])[H])([H])[H])([H])[H])[H])n(c1c([H])c(c(c([H])2)[H])OC([H])([H])[H])[H]
M END
