Showing NP-Card for 3-oxocholest-4-en-26-oyl-CoA (NP0334329)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 23:11:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 23:11:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334329 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-oxocholest-4-en-26-oyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-Oxocholest-4-en-26-oyl-coa, also known as delta(4)-dafachronoyl-coenzyme a(4-), is a member of the class of compounds known as 2,3,4-saturated fatty acyl coas. 2,3,4-Saturated fatty acyl coas are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. 3-Oxocholest-4-en-26-oyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 3-Oxocholest-4-en-26-oyl-coa can be found in a number of food items such as pulses, cocoa bean, lovage, and chinese water chestnut, which makes 3-oxocholest-4-en-26-oyl-coa a potential biomarker for the consumption of these food products. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)
Mrv2104 05252301432D
88 94 0 0 1 0 999 V2000
-1.4201 2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4378 2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9786 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3286 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7571 2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 1.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6062 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7992 0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2208 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0277 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3710 2.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 2.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7246 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 2.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1432 1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7246 -1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2957 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6681 1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2970 -8.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1536 -4.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4683 -10.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8277 -11.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 1.2055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4378 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8612 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9231 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2472 0.6870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1345 0.7930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4402 0.5155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5022 1.4716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0115 -8.6945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0102 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1334 -11.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3172 -8.9720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7651 -8.3589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1536 -2.9195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8871 -11.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0472 -10.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4391 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9047 -9.6865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1523 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1536 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3091 1.6431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8882 1.1286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9734 -12.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0102 0.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4391 -1.6820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5546 -11.2828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7146 -10.1268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3798 -11.7677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2402 -10.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7300 2.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2957 -0.4445 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
12.1377 -8.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8681 -2.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7246 -2.9195 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.1523 -0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9762 -8.0816 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
11.4664 -6.5124 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
12.5059 -7.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9950 -6.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1700 -7.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6931 -5.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0431 -5.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2970 -7.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8681 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0977 -9.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9367 -7.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8681 -6.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7213 -7.2970 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.5825 -7.0445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.8681 -5.8070 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8668 1.2055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 1.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 1.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 1.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4426 0.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 -0.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0542 0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3196 -9.1438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7665 -9.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1240 -7.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4391 -3.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3855 -10.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27 1 1 0 0 0 0
2 28 1 0 0 0 0
3 46 1 0 0 0 0
4 46 1 0 0 0 0
47 5 1 6 0 0 0
48 6 1 6 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
27 8 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
31 11 1 0 0 0 0
12 13 1 0 0 0 0
32 12 1 0 0 0 0
33 13 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
34 15 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
47 17 1 0 0 0 0
48 18 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 77 1 0 0 0 0
22 29 2 0 0 0 0
22 30 1 0 0 0 0
35 23 1 6 0 0 0
23 69 1 0 0 0 0
24 46 1 0 0 0 0
24 70 1 0 0 0 0
25 52 2 0 0 0 0
25 53 1 0 0 0 0
26 54 2 0 0 0 0
26 55 1 0 0 0 0
27 78 1 1 0 0 0
32 27 1 1 0 0 0
28 79 1 0 0 0 0
28 45 1 0 0 0 0
47 29 1 0 0 0 0
30 56 2 0 0 0 0
31 80 1 1 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 81 1 6 0 0 0
48 32 1 0 0 0 0
33 82 1 6 0 0 0
33 48 1 0 0 0 0
34 83 1 6 0 0 0
34 47 1 0 0 0 0
35 84 1 1 0 0 0
39 35 1 0 0 0 0
35 71 1 0 0 0 0
36 50 2 0 0 0 0
36 57 1 0 0 0 0
37 41 2 0 0 0 0
37 42 1 0 0 0 0
37 54 1 0 0 0 0
38 85 1 6 0 0 0
38 39 1 0 0 0 0
38 44 1 0 0 0 0
38 58 1 1 0 0 0
39 86 1 6 0 0 0
39 72 1 1 0 0 0
40 87 1 1 0 0 0
40 43 1 0 0 0 0
40 46 1 0 0 0 0
40 59 1 0 0 0 0
41 49 1 0 0 0 0
41 52 1 0 0 0 0
42 53 2 0 0 0 0
42 55 1 0 0 0 0
43 51 2 0 0 0 0
43 60 1 0 0 0 0
44 88 1 1 0 0 0
44 55 1 6 0 0 0
44 71 1 0 0 0 0
45 61 2 0 0 0 0
45 77 1 0 0 0 0
62 74 1 0 0 0 0
63 74 1 0 0 0 0
64 74 2 0 0 0 0
65 75 1 0 0 0 0
66 75 2 0 0 0 0
67 76 1 0 0 0 0
68 76 2 0 0 0 0
69 75 1 0 0 0 0
70 76 1 0 0 0 0
72 74 1 0 0 0 0
73 75 1 0 0 0 0
73 76 1 0 0 0 0
M CHG 4 57 -1 60 -1 62 -1 63 -1
M END
3D SDF for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)
Mrv2104 05252301432D
88 94 0 0 1 0 999 V2000
-1.4201 2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4378 2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9786 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3286 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7571 2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 1.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6062 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7992 0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2208 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0277 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3710 2.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 2.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7246 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 2.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1432 1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7246 -1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2957 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6681 1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2970 -8.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1536 -4.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4683 -10.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8277 -11.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 1.2055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4378 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8612 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9231 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2472 0.6870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1345 0.7930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4402 0.5155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5022 1.4716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0115 -8.6945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0102 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1334 -11.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3172 -8.9720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7651 -8.3589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1536 -2.9195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8871 -11.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0472 -10.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4391 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9047 -9.6865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1523 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1536 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3091 1.6431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8882 1.1286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9734 -12.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0102 0.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4391 -1.6820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5546 -11.2828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7146 -10.1268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3798 -11.7677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2402 -10.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7300 2.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2957 -0.4445 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
12.1377 -8.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8681 -2.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7246 -2.9195 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.1523 -0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9762 -8.0816 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
11.4664 -6.5124 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
12.5059 -7.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9950 -6.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1700 -7.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6931 -5.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0431 -5.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2970 -7.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8681 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0977 -9.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9367 -7.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8681 -6.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7213 -7.2970 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.5825 -7.0445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.8681 -5.8070 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8668 1.2055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 1.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 1.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 1.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4426 0.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 -0.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0542 0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3196 -9.1438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7665 -9.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1240 -7.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4391 -3.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3855 -10.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27 1 1 0 0 0 0
2 28 1 0 0 0 0
3 46 1 0 0 0 0
4 46 1 0 0 0 0
47 5 1 6 0 0 0
48 6 1 6 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
27 8 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
31 11 1 0 0 0 0
12 13 1 0 0 0 0
32 12 1 0 0 0 0
33 13 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
34 15 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
47 17 1 0 0 0 0
48 18 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 77 1 0 0 0 0
22 29 2 0 0 0 0
22 30 1 0 0 0 0
35 23 1 6 0 0 0
23 69 1 0 0 0 0
24 46 1 0 0 0 0
24 70 1 0 0 0 0
25 52 2 0 0 0 0
25 53 1 0 0 0 0
26 54 2 0 0 0 0
26 55 1 0 0 0 0
27 78 1 1 0 0 0
32 27 1 1 0 0 0
28 79 1 0 0 0 0
28 45 1 0 0 0 0
47 29 1 0 0 0 0
30 56 2 0 0 0 0
31 80 1 1 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 81 1 6 0 0 0
48 32 1 0 0 0 0
33 82 1 6 0 0 0
33 48 1 0 0 0 0
34 83 1 6 0 0 0
34 47 1 0 0 0 0
35 84 1 1 0 0 0
39 35 1 0 0 0 0
35 71 1 0 0 0 0
36 50 2 0 0 0 0
36 57 1 0 0 0 0
37 41 2 0 0 0 0
37 42 1 0 0 0 0
37 54 1 0 0 0 0
38 85 1 6 0 0 0
38 39 1 0 0 0 0
38 44 1 0 0 0 0
38 58 1 1 0 0 0
39 86 1 6 0 0 0
39 72 1 1 0 0 0
40 87 1 1 0 0 0
40 43 1 0 0 0 0
40 46 1 0 0 0 0
40 59 1 0 0 0 0
41 49 1 0 0 0 0
41 52 1 0 0 0 0
42 53 2 0 0 0 0
42 55 1 0 0 0 0
43 51 2 0 0 0 0
43 60 1 0 0 0 0
44 88 1 1 0 0 0
44 55 1 6 0 0 0
44 71 1 0 0 0 0
45 61 2 0 0 0 0
45 77 1 0 0 0 0
62 74 1 0 0 0 0
63 74 1 0 0 0 0
64 74 2 0 0 0 0
65 75 1 0 0 0 0
66 75 2 0 0 0 0
67 76 1 0 0 0 0
68 76 2 0 0 0 0
69 75 1 0 0 0 0
70 76 1 0 0 0 0
72 74 1 0 0 0 0
73 75 1 0 0 0 0
73 76 1 0 0 0 0
M CHG 4 57 -1 60 -1 62 -1 63 -1
M END
> <DATABASE_ID>
NP0334329
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C)C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47-,48+/m1/s1
> <INCHI_KEY>
QHTNQHCVKNUPEI-VSJXQGOFSA-J
> <FORMULA>
C48H72N7O18P3S
> <MOLECULAR_WEIGHT>
1160.12
> <EXACT_MASS>
1159.388934994
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
115.3158576578036
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(Z,2R)-N-{2-[(Z)-(2-{[(6R)-6-[(1R,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethylbutanimidate
> <JCHEM_LOGP>
2.4091974992994256
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
0.9129045378703284
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196843383334389
> <JCHEM_PKA_STRONGEST_BASIC>
4.860463412307525
> <JCHEM_POLAR_SURFACE_AREA>
399.00000000000006
> <JCHEM_REFRACTIVITY>
300.72129999999987
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(Z,2R)-N-{2-[(Z)-(2-{[(6R)-6-[(1R,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)HEADER PROTEIN 25-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAY-23 0 HETATM 1 C UNK 0 -2.651 3.790 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.684 3.790 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 14.893 -6.990 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.813 -6.990 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.880 4.212 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.247 3.137 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.017 2.250 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.317 1.480 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.350 1.480 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.465 0.458 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.959 0.138 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.145 -0.051 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.652 -0.371 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -11.893 4.852 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.374 3.891 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.686 -0.830 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.386 4.532 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.867 3.571 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.686 -2.370 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.019 2.250 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.685 1.480 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.447 2.243 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 17.354 -15.460 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.353 -8.530 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 25.141 -19.530 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 20.212 -20.822 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.651 2.250 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.684 2.250 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.941 1.923 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -12.923 3.708 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.928 1.282 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.984 1.480 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.422 0.962 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.404 2.747 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 18.688 -16.230 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.352 -0.060 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 22.649 -21.340 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.125 -16.748 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 20.095 -15.603 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 13.353 -5.450 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 24.056 -21.966 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 22.488 -19.809 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 12.020 -4.680 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 20.355 -18.081 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.018 1.480 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 13.353 -6.990 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.910 3.067 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.391 2.107 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 24.217 -23.498 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 9.352 1.480 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 12.020 -3.140 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 25.302 -21.061 0.000 0.00 0.00 N+0 HETATM 53 N UNK 0 23.734 -18.903 0.000 0.00 0.00 N+0 HETATM 54 N UNK 0 21.242 -21.966 0.000 0.00 0.00 N+0 HETATM 55 N UNK 0 20.982 -19.488 0.000 0.00 0.00 N+0 HETATM 56 O UNK 0 -14.429 4.028 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 8.019 -0.830 0.000 0.00 0.00 O-1 HETATM 58 O UNK 0 22.657 -16.587 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 14.687 -4.680 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 10.686 -5.450 0.000 0.00 0.00 O-1 HETATM 61 O UNK 0 4.018 -0.060 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 22.356 -15.086 0.000 0.00 0.00 O-1 HETATM 63 O UNK 0 21.404 -12.156 0.000 0.00 0.00 O-1 HETATM 64 O UNK 0 23.344 -13.145 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 16.791 -11.816 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 15.251 -14.483 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 16.227 -10.840 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 13.147 -10.840 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 17.354 -13.920 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 14.687 -9.300 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 18.849 -17.761 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 20.415 -14.097 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 14.687 -12.380 0.000 0.00 0.00 O+0 HETATM 74 P UNK 0 21.880 -13.621 0.000 0.00 0.00 P+0 HETATM 75 P UNK 0 16.021 -13.150 0.000 0.00 0.00 P+0 HETATM 76 P UNK 0 14.687 -10.840 0.000 0.00 0.00 P+0 HETATM 77 S UNK 0 5.351 2.250 0.000 0.00 0.00 S+0 HETATM 78 H UNK 0 -1.317 3.020 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 1.350 3.020 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.898 2.427 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.693 0.642 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.327 -0.284 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.434 1.603 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 17.397 -17.068 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 21.964 -18.039 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 18.898 -14.634 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 12.020 -6.220 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 19.386 -19.278 0.000 0.00 0.00 H+0 CONECT 1 27 CONECT 2 28 CONECT 3 46 CONECT 4 46 CONECT 5 47 CONECT 6 48 CONECT 7 8 9 CONECT 8 7 27 CONECT 9 7 28 CONECT 10 11 29 CONECT 11 10 31 CONECT 12 13 32 CONECT 13 12 33 CONECT 14 17 30 CONECT 15 18 34 CONECT 16 19 36 CONECT 17 14 47 CONECT 18 15 48 CONECT 19 16 51 CONECT 20 21 50 CONECT 21 20 77 CONECT 22 29 30 CONECT 23 35 69 CONECT 24 46 70 CONECT 25 52 53 CONECT 26 54 55 CONECT 27 1 8 78 32 CONECT 28 2 9 79 45 CONECT 29 10 22 47 CONECT 30 14 22 56 CONECT 31 11 80 33 34 CONECT 32 12 27 81 48 CONECT 33 13 31 82 48 CONECT 34 15 31 83 47 CONECT 35 23 84 39 71 CONECT 36 16 50 57 CONECT 37 41 42 54 CONECT 38 85 39 44 58 CONECT 39 35 38 86 72 CONECT 40 87 43 46 59 CONECT 41 37 49 52 CONECT 42 37 53 55 CONECT 43 40 51 60 CONECT 44 38 88 55 71 CONECT 45 28 61 77 CONECT 46 3 4 24 40 CONECT 47 5 17 29 34 CONECT 48 6 18 32 33 CONECT 49 41 CONECT 50 20 36 CONECT 51 19 43 CONECT 52 25 41 CONECT 53 25 42 CONECT 54 26 37 CONECT 55 26 42 44 CONECT 56 30 CONECT 57 36 CONECT 58 38 CONECT 59 40 CONECT 60 43 CONECT 61 45 CONECT 62 74 CONECT 63 74 CONECT 64 74 CONECT 65 75 CONECT 66 75 CONECT 67 76 CONECT 68 76 CONECT 69 23 75 CONECT 70 24 76 CONECT 71 35 44 CONECT 72 39 74 CONECT 73 75 76 CONECT 74 62 63 64 72 CONECT 75 65 66 69 73 CONECT 76 67 68 70 73 CONECT 77 21 45 CONECT 78 27 CONECT 79 28 CONECT 80 31 CONECT 81 32 CONECT 82 33 CONECT 83 34 CONECT 84 35 CONECT 85 38 CONECT 86 39 CONECT 87 40 CONECT 88 44 MASTER 0 0 0 0 0 0 0 0 88 0 188 0 END SMILES for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C)C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O INCHI for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47-,48+/m1/s1 3D Structure for NP0334329 (3-oxocholest-4-en-26-oyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H72N7O18P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1160.1200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1159.38893 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (Z,2R)-N-{2-[(Z)-(2-{[(6R)-6-[(1R,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethylbutanimidate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (Z,2R)-N-{2-[(Z)-(2-{[(6R)-6-[(1R,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C)C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47-,48+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QHTNQHCVKNUPEI-VSJXQGOFSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
