Showing NP-Card for 3,24-dioxocholest-4-en-26-oyl-CoA (NP0339812)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 23:40:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 23:40:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339812 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3,24-dioxocholest-4-en-26-oyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on 3,24-dioxocholest-4-en-26-oyl-CoA. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339812 (3,24-dioxocholest-4-en-26-oyl-CoA)
Mrv2104 05272302122D
78 84 0 0 0 0 999 V2000
4.8300 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9734 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9734 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6879 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6879 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1168 -1.8186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.8313 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5458 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2602 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9747 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9747 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6892 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4036 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1181 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8326 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5470 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5470 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2615 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6740 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9760 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6905 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4049 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.9924 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.8174 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1194 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8339 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.2464 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.4214 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5483 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2628 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9773 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7310 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2830 -2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8705 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2061 -3.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0130 -3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0993 -4.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.3456 -4.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0906 -5.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2837 -5.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7316 -5.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9866 -4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7936 -4.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6427 -6.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.0635 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1035 -2.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9025 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6871 -0.4211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.9420 -1.2058 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
23.4322 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4717 -0.1662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.8490 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8326 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1155 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 -3.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 -2.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -2.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -2.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 -1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 -0.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 -1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 -1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
42 47 2 0 0 0 0
39 47 1 0 0 0 0
43 48 1 0 0 0 0
38 49 1 0 0 0 0
35 49 1 0 0 0 0
37 50 1 0 0 0 0
36 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
52 55 1 0 0 0 0
22 56 1 0 0 0 0
19 57 2 0 0 0 0
9 58 2 0 0 0 0
2 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
66 72 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
59 77 1 0 0 0 0
62 77 1 0 0 0 0
63 74 1 0 0 0 0
M CHG 4 27 -1 31 -1 53 -1 55 -1
M END
3D SDF for NP0339812 (3,24-dioxocholest-4-en-26-oyl-CoA)
Mrv2104 05272302122D
78 84 0 0 0 0 999 V2000
4.8300 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9734 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9734 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6879 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6879 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1168 -1.8186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.8313 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5458 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2602 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9747 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9747 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6892 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4036 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1181 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8326 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5470 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5470 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2615 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6740 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9760 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6905 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4049 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.9924 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.8174 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1194 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8339 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.2464 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.4214 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5483 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2628 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9773 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7310 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2830 -2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8705 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2061 -3.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0130 -3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0993 -4.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.3456 -4.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0906 -5.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2837 -5.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7316 -5.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9866 -4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7936 -4.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6427 -6.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.0635 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1035 -2.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9025 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6871 -0.4211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.9420 -1.2058 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
23.4322 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4717 -0.1662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.8490 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8326 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1155 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 -3.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 -2.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -2.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -2.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 -1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 -0.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 -1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 -1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
42 47 2 0 0 0 0
39 47 1 0 0 0 0
43 48 1 0 0 0 0
38 49 1 0 0 0 0
35 49 1 0 0 0 0
37 50 1 0 0 0 0
36 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
52 55 1 0 0 0 0
22 56 1 0 0 0 0
19 57 2 0 0 0 0
9 58 2 0 0 0 0
2 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
66 72 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
59 77 1 0 0 0 0
62 77 1 0 0 0 0
63 74 1 0 0 0 0
M CHG 4 27 -1 31 -1 53 -1 55 -1
M END
> <DATABASE_ID>
NP0339812
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4
> <INCHI_KEY>
ZVFUUGBGZMBUAN-UHFFFAOYNA-J
> <FORMULA>
C48H70N7O19P3S
> <MOLECULAR_WEIGHT>
1174.1
> <EXACT_MASS>
1173.36819955
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
115.89997582021607
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(6-{9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate
> <JCHEM_LOGP>
0.1061852818447471
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
0.9219272969791127
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645262761
> <JCHEM_PKA_STRONGEST_BASIC>
4.887053022445674
> <JCHEM_POLAR_SURFACE_AREA>
409.09
> <JCHEM_REFRACTIVITY>
277.0271
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(6-{9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339812 (3,24-dioxocholest-4-en-26-oyl-CoA)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 9.016 -1.855 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.016 -3.395 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.350 -4.165 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.683 -3.395 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 13.017 -4.165 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 13.017 -5.705 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 14.351 -3.395 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 14.351 -1.855 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 15.684 -4.165 0.000 0.00 0.00 C+0 HETATM 10 S UNK 0 17.018 -3.395 0.000 0.00 0.00 S+0 HETATM 11 C UNK 0 18.352 -4.165 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 19.685 -3.395 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 21.019 -4.165 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 22.353 -3.395 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 22.353 -1.855 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 23.686 -4.165 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 25.020 -3.395 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 26.354 -4.165 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 27.687 -3.395 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 29.021 -4.165 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 29.021 -5.705 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 30.355 -3.395 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 31.125 -4.728 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 31.689 -2.625 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 33.022 -3.395 0.000 0.00 0.00 O+0 HETATM 26 P UNK 0 34.356 -2.625 0.000 0.00 0.00 P+0 HETATM 27 O UNK 0 33.586 -1.291 0.000 0.00 0.00 O-1 HETATM 28 O UNK 0 35.126 -3.958 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 35.690 -1.855 0.000 0.00 0.00 O+0 HETATM 30 P UNK 0 37.023 -2.625 0.000 0.00 0.00 P+0 HETATM 31 O UNK 0 37.793 -1.291 0.000 0.00 0.00 O-1 HETATM 32 O UNK 0 36.253 -3.958 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 38.357 -3.395 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 39.691 -2.625 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 41.024 -3.395 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 42.431 -2.768 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 43.462 -3.913 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 42.692 -5.246 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 43.318 -6.653 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 44.824 -6.974 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 44.985 -8.505 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 43.578 -9.131 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 43.103 -10.596 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 41.596 -10.916 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 40.566 -9.772 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 41.042 -8.307 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 42.548 -7.987 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 44.133 -11.741 0.000 0.00 0.00 N+0 HETATM 49 O UNK 0 41.185 -4.926 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 44.993 -3.752 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 42.751 -1.262 0.000 0.00 0.00 O+0 HETATM 52 P UNK 0 44.216 -0.786 0.000 0.00 0.00 P+0 HETATM 53 O UNK 0 44.692 -2.251 0.000 0.00 0.00 O-1 HETATM 54 O UNK 0 43.740 0.679 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 45.681 -0.310 0.000 0.00 0.00 O-1 HETATM 56 C UNK 0 29.585 -2.061 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 27.687 -1.855 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 15.684 -5.705 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 7.682 -4.165 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.521 -5.696 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.015 -6.016 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 5.245 -4.683 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 3.739 -4.363 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 2.708 -5.507 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 1.202 -5.187 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 0.726 -3.722 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.780 -3.402 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.256 -1.937 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.763 -1.617 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.226 -0.793 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 1.281 -1.113 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 1.756 -2.578 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 2.787 -1.433 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 3.263 -2.898 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 4.293 -1.754 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 5.800 -2.074 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 6.275 -3.538 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 7.420 -2.508 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 59 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 58 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 57 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 56 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 28 29 CONECT 27 26 CONECT 28 26 CONECT 29 26 30 CONECT 30 29 31 32 33 CONECT 31 30 CONECT 32 30 CONECT 33 30 34 CONECT 34 33 35 CONECT 35 34 36 49 CONECT 36 35 37 51 CONECT 37 36 38 50 CONECT 38 37 39 49 CONECT 39 38 40 47 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 47 CONECT 43 42 44 48 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 42 39 CONECT 48 43 CONECT 49 38 35 CONECT 50 37 CONECT 51 36 52 CONECT 52 51 53 54 55 CONECT 53 52 CONECT 54 52 CONECT 55 52 CONECT 56 22 CONECT 57 19 CONECT 58 9 CONECT 59 2 60 77 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 77 CONECT 63 62 64 74 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 72 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 CONECT 72 71 73 66 74 CONECT 73 72 CONECT 74 72 75 63 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 59 62 CONECT 78 77 MASTER 0 0 0 0 0 0 0 0 78 0 168 0 END SMILES for NP0339812 (3,24-dioxocholest-4-en-26-oyl-CoA)CC(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI for NP0339812 (3,24-dioxocholest-4-en-26-oyl-CoA)InChI=1/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4 3D Structure for NP0339812 (3,24-dioxocholest-4-en-26-oyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H70N7O19P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1174.1000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1173.36820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(6-{9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(6-{9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZVFUUGBGZMBUAN-UHFFFAOYNA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
