Showing NP-Card for 24-hydroxy-3-oxocholest-4-en-26-oyl-CoA (NP0339810)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 23:39:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 23:39:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339810 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 24-hydroxy-3-oxocholest-4-en-26-oyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on 24-hydroxy-3-oxocholest-4-en-26-oyl-CoA. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339810 (24-hydroxy-3-oxocholest-4-en-26-oyl-CoA)
Mrv2104 05272302112D
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
14.8326 -0.9936 0.0000 O 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
15.8490 -1.1041 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
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
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
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
23.2830 -2.0961 0.0000 C 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
22.8705 -2.8106 0.0000 C 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
23.2061 -3.5643 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
23.3456 -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
23.6427 -6.2896 0.0000 N 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
24.0993 -4.5563 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
20.2464 -0.6916 0.0000 O 0 5 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
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 1 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 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 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
38 40 2 0 0 0 0
38 41 1 0 0 0 0
36 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
35 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
47 53 1 0 0 0 0
48 54 1 0 0 0 0
54 55 2 0 0 0 0
46 55 1 0 0 0 0
31 56 1 0 0 0 0
28 57 1 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 39 -1 41 -1 56 -1 57 -1
M END
3D SDF for NP0339810 (24-hydroxy-3-oxocholest-4-en-26-oyl-CoA)
Mrv2104 05272302112D
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
14.8326 -0.9936 0.0000 O 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
15.8490 -1.1041 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
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
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
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
23.2830 -2.0961 0.0000 C 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
22.8705 -2.8106 0.0000 C 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
23.2061 -3.5643 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
23.3456 -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
23.6427 -6.2896 0.0000 N 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
24.0993 -4.5563 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
20.2464 -0.6916 0.0000 O 0 5 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
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 1 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 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 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
38 40 2 0 0 0 0
38 41 1 0 0 0 0
36 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
35 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
47 53 1 0 0 0 0
48 54 1 0 0 0 0
54 55 2 0 0 0 0
46 55 1 0 0 0 0
31 56 1 0 0 0 0
28 57 1 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 39 -1 41 -1 56 -1 57 -1
M END
> <DATABASE_ID>
NP0339810
> <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/C48H76N7O19P3S/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/h21,24-27,30-35,38-40,44,57,59-60H,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>
LPAPCIXIEIQRQA-UHFFFAOYNA-J
> <FORMULA>
C48H72N7O19P3S
> <MOLECULAR_WEIGHT>
1176.12
> <EXACT_MASS>
1175.383849614
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
116.93728248158823
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <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}-3-hydroxy-2-methylheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate
> <JCHEM_LOGP>
-0.45734242376507145
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
0.9219272969883876
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629557
> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723844
> <JCHEM_POLAR_SURFACE_AREA>
412.2499999999999
> <JCHEM_REFRACTIVITY>
277.84940000000006
> <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}-3-hydroxy-2-methylheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339810 (24-hydroxy-3-oxocholest-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 O UNK 0 27.687 -1.855 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 29.021 -4.165 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 29.021 -5.705 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 30.355 -3.395 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 29.585 -2.061 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 31.125 -4.728 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 31.689 -2.625 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 33.022 -3.395 0.000 0.00 0.00 O+0 HETATM 28 P UNK 0 34.356 -2.625 0.000 0.00 0.00 P+0 HETATM 29 O UNK 0 35.126 -3.958 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 35.690 -1.855 0.000 0.00 0.00 O+0 HETATM 31 P UNK 0 37.023 -2.625 0.000 0.00 0.00 P+0 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 O UNK 0 42.751 -1.262 0.000 0.00 0.00 O+0 HETATM 38 P UNK 0 44.216 -0.786 0.000 0.00 0.00 P+0 HETATM 39 O UNK 0 44.692 -2.251 0.000 0.00 0.00 O-1 HETATM 40 O UNK 0 43.740 0.679 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 45.681 -0.310 0.000 0.00 0.00 O-1 HETATM 42 C UNK 0 43.462 -3.913 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 44.993 -3.752 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 42.692 -5.246 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 41.185 -4.926 0.000 0.00 0.00 O+0 HETATM 46 N UNK 0 43.318 -6.653 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 C UNK 0 43.578 -9.131 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 43.103 -10.596 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 44.133 -11.741 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 41.596 -10.916 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 40.566 -9.772 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 41.042 -8.307 0.000 0.00 0.00 N+0 HETATM 54 N UNK 0 44.985 -8.505 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 44.824 -6.974 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 37.793 -1.291 0.000 0.00 0.00 O-1 HETATM 57 O UNK 0 33.586 -1.291 0.000 0.00 0.00 O-1 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 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 24 25 26 CONECT 24 23 CONECT 25 23 CONECT 26 23 27 CONECT 27 26 28 CONECT 28 27 29 30 57 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 33 56 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 CONECT 35 34 36 45 CONECT 36 35 37 42 CONECT 37 36 38 CONECT 38 37 39 40 41 CONECT 39 38 CONECT 40 38 CONECT 41 38 CONECT 42 36 43 44 CONECT 43 42 CONECT 44 42 45 46 CONECT 45 44 35 CONECT 46 44 47 55 CONECT 47 46 48 53 CONECT 48 47 49 54 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 47 CONECT 54 48 55 CONECT 55 54 46 CONECT 56 31 CONECT 57 28 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 NP0339810 (24-hydroxy-3-oxocholest-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 NP0339810 (24-hydroxy-3-oxocholest-4-en-26-oyl-CoA)InChI=1/C48H76N7O19P3S/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/h21,24-27,30-35,38-40,44,57,59-60H,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 NP0339810 (24-hydroxy-3-oxocholest-4-en-26-oyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H72N7O19P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1176.1200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1175.38385 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}-3-hydroxy-2-methylheptanoyl)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}-3-hydroxy-2-methylheptanoyl)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/C48H76N7O19P3S/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/h21,24-27,30-35,38-40,44,57,59-60H,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 | LPAPCIXIEIQRQA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
