Showing NP-Card for 3,22-dioxochol-4-en-24-oyl-CoA (NP0339811)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 23:39:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 23:39:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339811 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3,22-dioxochol-4-en-24-oyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on 3,22-dioxochol-4-en-24-oyl-CoA. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339811 (3,22-dioxochol-4-en-24-oyl-CoA)
Mrv2104 05272302122D
75 81 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
5.5445 -3.0561 0.0000 O 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
7.6879 -1.8186 0.0000 S 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 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8313 -2.2311 0.0000 N 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
10.5458 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2602 -2.2311 0.0000 C 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
12.6892 -2.2311 0.0000 N 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
13.4036 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1181 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1181 -3.0561 0.0000 O 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
14.4201 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2451 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5470 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2615 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9760 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.3885 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6905 -0.9936 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 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1194 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8339 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5483 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3020 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4735 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2582 -0.4211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.5131 -1.2058 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.0032 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0428 -0.1662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.8541 -2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6745 -2.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4416 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6346 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7771 -3.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.3646 -4.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9166 -4.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6617 -5.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2137 -6.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8547 -5.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.3027 -5.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5576 -4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.6703 -4.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5841 -3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8174 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.5635 -0.6916 0.0000 O 0 5 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
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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 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 1 0 0 0 0
32 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
35 37 2 0 0 0 0
35 38 1 0 0 0 0
33 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
32 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
44 50 1 0 0 0 0
45 51 1 0 0 0 0
51 52 2 0 0 0 0
43 52 1 0 0 0 0
28 53 1 0 0 0 0
25 54 1 0 0 0 0
6 55 2 0 0 0 0
2 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 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 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
63 69 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
56 74 1 0 0 0 0
59 74 1 0 0 0 0
60 71 1 0 0 0 0
M CHG 4 36 -1 38 -1 53 -1 54 -1
M END
3D SDF for NP0339811 (3,22-dioxochol-4-en-24-oyl-CoA)
Mrv2104 05272302122D
75 81 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
5.5445 -3.0561 0.0000 O 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
7.6879 -1.8186 0.0000 S 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 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8313 -2.2311 0.0000 N 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
10.5458 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2602 -2.2311 0.0000 C 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
12.6892 -2.2311 0.0000 N 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
13.4036 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1181 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1181 -3.0561 0.0000 O 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
14.4201 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2451 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5470 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2615 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9760 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.3885 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6905 -0.9936 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 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1194 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8339 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5483 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3020 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4735 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2582 -0.4211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.5131 -1.2058 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.0032 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0428 -0.1662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.8541 -2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6745 -2.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4416 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6346 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7771 -3.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.3646 -4.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9166 -4.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6617 -5.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2137 -6.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8547 -5.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.3027 -5.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5576 -4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.6703 -4.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5841 -3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8174 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.5635 -0.6916 0.0000 O 0 5 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
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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 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 1 0 0 0 0
32 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
35 37 2 0 0 0 0
35 38 1 0 0 0 0
33 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
32 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
44 50 1 0 0 0 0
45 51 1 0 0 0 0
51 52 2 0 0 0 0
43 52 1 0 0 0 0
28 53 1 0 0 0 0
25 54 1 0 0 0 0
6 55 2 0 0 0 0
2 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 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 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
63 69 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
56 74 1 0 0 0 0
59 74 1 0 0 0 0
60 71 1 0 0 0 0
M CHG 4 36 -1 38 -1 53 -1 54 -1
M END
> <DATABASE_ID>
NP0339811
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(=O)CC(=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
> <INCHI_IDENTIFIER>
InChI=1/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4
> <INCHI_KEY>
MUOUYOUSQGFFIP-UHFFFAOYNA-J
> <FORMULA>
C45H64N7O19P3S
> <MOLECULAR_WEIGHT>
1132.02
> <EXACT_MASS>
1131.321249356
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
139
> <JCHEM_AVERAGE_POLARIZABILITY>
110.19715192792872
> <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-[(4-{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-oxopentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate
> <JCHEM_LOGP>
-1.069971144862387
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
0.9219272969171276
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.825756564279487
> <JCHEM_PKA_STRONGEST_BASIC>
4.887050212373116
> <JCHEM_POLAR_SURFACE_AREA>
409.0899999999999
> <JCHEM_REFRACTIVITY>
263.27650000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(4-{9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-3-oxopentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339811 (3,22-dioxochol-4-en-24-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 O UNK 0 10.350 -5.705 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 11.683 -3.395 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 13.017 -4.165 0.000 0.00 0.00 C+0 HETATM 7 S UNK 0 14.351 -3.395 0.000 0.00 0.00 S+0 HETATM 8 C UNK 0 15.684 -4.165 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 17.018 -3.395 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 18.352 -4.165 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 19.685 -3.395 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 19.685 -1.855 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 21.019 -4.165 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 22.353 -3.395 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 23.686 -4.165 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 25.020 -3.395 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 25.020 -1.855 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 26.354 -4.165 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 26.354 -5.705 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 27.687 -3.395 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 26.917 -2.061 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 28.457 -4.728 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 29.021 -2.625 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 30.355 -3.395 0.000 0.00 0.00 O+0 HETATM 25 P UNK 0 31.689 -2.625 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 32.459 -3.958 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 33.022 -1.855 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 33.586 -3.958 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 35.690 -3.395 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 37.023 -2.625 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 38.357 -3.395 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 39.764 -2.768 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 40.084 -1.262 0.000 0.00 0.00 O+0 HETATM 35 P UNK 0 41.549 -0.786 0.000 0.00 0.00 P+0 HETATM 36 O UNK 0 42.024 -2.251 0.000 0.00 0.00 O-1 HETATM 37 O UNK 0 41.073 0.679 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 43.013 -0.310 0.000 0.00 0.00 O-1 HETATM 39 C UNK 0 40.794 -3.913 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 42.326 -3.752 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 40.024 -5.246 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 38.518 -4.926 0.000 0.00 0.00 O+0 HETATM 43 N UNK 0 40.651 -6.653 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 39.881 -7.987 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 40.911 -9.131 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 40.435 -10.596 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 41.466 -11.741 0.000 0.00 0.00 N+0 HETATM 48 N UNK 0 38.929 -10.916 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 37.898 -9.772 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 38.374 -8.307 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 42.318 -8.505 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 42.157 -6.974 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 35.126 -1.291 0.000 0.00 0.00 O-1 HETATM 54 O UNK 0 30.919 -1.291 0.000 0.00 0.00 O-1 HETATM 55 O UNK 0 13.017 -5.705 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 7.682 -4.165 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 7.521 -5.696 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.015 -6.016 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 5.245 -4.683 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 3.739 -4.363 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 2.708 -5.507 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 1.202 -5.187 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 0.726 -3.722 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.780 -3.402 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.256 -1.937 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.763 -1.617 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.226 -0.793 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 1.281 -1.113 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 1.756 -2.578 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.787 -1.433 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 3.263 -2.898 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.293 -1.754 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 5.800 -2.074 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 6.275 -3.538 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 7.420 -2.508 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 56 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 55 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 CONECT 19 18 CONECT 20 18 21 22 23 CONECT 21 20 CONECT 22 20 CONECT 23 20 24 CONECT 24 23 25 CONECT 25 24 26 27 54 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 30 53 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 42 CONECT 33 32 34 39 CONECT 34 33 35 CONECT 35 34 36 37 38 CONECT 36 35 CONECT 37 35 CONECT 38 35 CONECT 39 33 40 41 CONECT 40 39 CONECT 41 39 42 43 CONECT 42 41 32 CONECT 43 41 44 52 CONECT 44 43 45 50 CONECT 45 44 46 51 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 44 CONECT 51 45 52 CONECT 52 51 43 CONECT 53 28 CONECT 54 25 CONECT 55 6 CONECT 56 2 57 74 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 74 CONECT 60 59 61 71 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 69 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 69 CONECT 69 68 70 63 71 CONECT 70 69 CONECT 71 69 72 60 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 56 59 CONECT 75 74 MASTER 0 0 0 0 0 0 0 0 75 0 162 0 END SMILES for NP0339811 (3,22-dioxochol-4-en-24-oyl-CoA)CC(C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(=O)CC(=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 INCHI for NP0339811 (3,22-dioxochol-4-en-24-oyl-CoA)InChI=1/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4 3D Structure for NP0339811 (3,22-dioxochol-4-en-24-oyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H64N7O19P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1132.0200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1131.32125 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(4-{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-oxopentanoyl)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-[(4-{9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-3-oxopentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(=O)CC(=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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MUOUYOUSQGFFIP-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
