Mol:COX00035
From Metabolomics.JP
98255
CDK 9/16/09,17:2
84 91 0 0 0 0 0 0 0 0999 V2000
2.9606 1.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 2.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4763 1.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1130 5.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 -1.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3540 2.6673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5335 4.4912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2058 0.3315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8777 -1.1721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8657 -5.3623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9488 3.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3590 2.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 3.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7025 1.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 4.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5619 1.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5284 4.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0362 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9335 3.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 -1.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 -0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5182 4.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8616 -2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9797 -0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9956 -2.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0856 -2.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7277 -2.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9956 -3.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7277 -3.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8616 -4.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5131 4.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1079 5.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7495 -0.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8777 -5.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3456 -4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0856 -4.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0978 4.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6926 5.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9797 -5.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 -5.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6875 5.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 3.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3862 4.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 3.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2873 2.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 5.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 5.8567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 5.5859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3836 4.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8423 1.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7649 2.7812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4918 3.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7415 0.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 2.3657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4503 0.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 0.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 -0.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 -1.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9378 -0.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0760 -0.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6010 -1.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3806 -0.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5824 -0.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 -2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3383 -2.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9397 -2.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7675 3.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4911 5.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0532 -1.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2899 -0.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4457 -0.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9634 -4.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 -3.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1517 -5.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7146 4.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4383 6.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9821 -6.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5395 -5.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0500 6.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 58 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 25 2 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
8 57 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
10 79 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 46 1 0 0 0 0
13 17 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
21 26 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
24 30 1 0 0 0 0
24 65 1 0 0 0 0
26 35 2 0 0 0 0
26 36 1 0 0 0 0
27 29 1 0 0 0 0
27 31 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 69 1 0 0 0 0
31 33 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 34 2 0 0 0 0
32 40 1 0 0 0 0
33 34 1 0 0 0 0
33 39 2 0 0 0 0
34 38 1 0 0 0 0
35 41 1 0 0 0 0
35 72 1 0 0 0 0
36 42 2 0 0 0 0
36 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 43 2 0 0 0 0
39 77 1 0 0 0 0
40 44 2 0 0 0 0
40 78 1 0 0 0 0
41 45 2 0 0 0 0
41 80 1 0 0 0 0
42 45 1 0 0 0 0
42 81 1 0 0 0 0
43 44 1 0 0 0 0
43 82 1 0 0 0 0
44 83 1 0 0 0 0
45 84 1 0 0 0 0
S SKP 6
NAME Ergocristine
ID COX00035
FORMULA C35H39N5O5
EXACTMASS 609.2951193829999
AVERAGEMASS 609.7148599999999
SMILES C(C8=O)([H])(N(C2=O)C(C(N87)(C([H])([H])C([H])([H])C7([H])[H])[H])(OC2(N([H])C(C([H])(C([H])=3)C(N(C(C([H])([H])6)([H])C(c(c5[H])c(c64)c(c(c5[H])[H])n(c4[H])[H])3)C([H])([H])[H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])[H])O[H])C(c(c([H])1)c([H])c([H])c([H])c([H])1)([H])[H]
M END
