Showing NP-Card for 16E-18-Oxo-18-CoA-dinor-LTE4 (NP0339058)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 19:29:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 19:29:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339058 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 16E-18-Oxo-18-CoA-dinor-LTE4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 16E-18-Oxo-18-CoA-dinor-LTE4 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 16E-18-Oxo-18-CoA-dinor-LTE4 is a very strong basic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339058 (16E-18-Oxo-18-CoA-dinor-LTE4)
Mrv0541 02251208072D
77 79 0 0 1 0 999 V2000
14.9550 -6.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1345 -6.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3141 -6.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2208 -7.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9744 -7.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0607 -8.5674 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.8811 -8.4811 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.2402 -8.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1469 -9.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9006 -9.7234 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.2361 -8.9697 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.5650 -10.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6543 -10.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3217 -9.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0754 -9.9096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7899 -9.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4030 -10.0491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0674 -10.8028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4799 -11.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2469 -10.7165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6949 -11.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8879 -11.1581 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.0595 -10.3512 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.7164 -11.9651 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.0809 -10.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2100 -9.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.5455 -9.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3660 -9.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5375 -10.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2520 -10.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9665 -10.0171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2520 -11.2547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5375 -11.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8231 -11.2547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8231 -10.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0483 -5.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7157 -5.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2946 -5.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2084 -4.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6271 -5.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7134 -6.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0460 -7.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1322 -8.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8859 -8.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4647 -8.5305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5510 -9.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8835 -9.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9698 -10.6564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.3024 -11.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3886 -11.9619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5486 -10.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4624 -9.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7087 -9.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6225 -8.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8688 -8.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7825 -7.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0289 -7.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3614 -7.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6078 -7.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9403 -7.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1866 -7.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 -8.1213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6054 -8.9418 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 -9.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0242 -10.2472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7779 -10.5828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3568 -10.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 -10.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 -11.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 -7.7858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0981 -8.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6793 -6.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9256 -6.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 -5.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0857 -5.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -4.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 -5.9586 0.0000 O 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
2 4 1 0 0 0 0
2 36 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 1 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
26 27 1 0 0 0 0
26 35 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 35 2 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 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
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 1 1 0 0 0
62 70 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
70 71 1 1 0 0 0
70 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
75 76 1 0 0 0 0
75 77 2 0 0 0 0
M CHG 4 7 -1 11 -1 23 -1 24 -1
M END
3D SDF for NP0339058 (16E-18-Oxo-18-CoA-dinor-LTE4)
Mrv0541 02251208072D
77 79 0 0 1 0 999 V2000
14.9550 -6.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1345 -6.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3141 -6.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2208 -7.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9744 -7.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0607 -8.5674 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.8811 -8.4811 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.2402 -8.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1469 -9.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9006 -9.7234 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.2361 -8.9697 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.5650 -10.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6543 -10.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3217 -9.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0754 -9.9096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7899 -9.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4030 -10.0491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0674 -10.8028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4799 -11.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2469 -10.7165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6949 -11.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8879 -11.1581 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.0595 -10.3512 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.7164 -11.9651 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.0809 -10.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2100 -9.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.5455 -9.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3660 -9.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5375 -10.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2520 -10.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9665 -10.0171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2520 -11.2547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5375 -11.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8231 -11.2547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8231 -10.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0483 -5.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7157 -5.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2946 -5.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2084 -4.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6271 -5.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7134 -6.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0460 -7.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1322 -8.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8859 -8.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4647 -8.5305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5510 -9.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8835 -9.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9698 -10.6564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.3024 -11.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3886 -11.9619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5486 -10.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4624 -9.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7087 -9.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6225 -8.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8688 -8.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7825 -7.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0289 -7.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3614 -7.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6078 -7.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9403 -7.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1866 -7.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 -8.1213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6054 -8.9418 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 -9.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0242 -10.2472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7779 -10.5828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3568 -10.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 -10.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 -11.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 -7.7858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0981 -8.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6793 -6.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9256 -6.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 -5.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0857 -5.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -4.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 -5.9586 0.0000 O 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
2 4 1 0 0 0 0
2 36 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 1 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
26 27 1 0 0 0 0
26 35 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 35 2 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 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
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 1 1 0 0 0
62 70 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
70 71 1 1 0 0 0
70 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
75 76 1 0 0 0 0
75 77 2 0 0 0 0
M CHG 4 7 -1 11 -1 23 -1 24 -1
M END
> <DATABASE_ID>
NP0339058
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@@H](CCCC(O)=O)[C@H](SC[C@@H](N)C(O)=O)\C=C\C=C\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6,8,10-11,14,16,24-29,34-36,40,51,56-57H,5,7,9,12-13,15,17-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63)/p-4/b4-3-,8-6+,14-10+,16-11+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1
> <INCHI_KEY>
UNMYUSONOSUPAJ-WCKJHTGZSA-J
> <FORMULA>
C42H61N8O22P3S2
> <MOLECULAR_WEIGHT>
1187.025
> <EXACT_MASS>
1186.255466592
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
114.557238252297
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-({2-[(2-{[(2E,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-17-carboxy-14-hydroxyheptadeca-2,7,9,11-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
> <ALOGPS_LOGP>
0.34
> <JCHEM_LOGP>
-5.097511532383152
> <ALOGPS_LOGS>
-3.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.7775672420106492
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8090584452853564
> <JCHEM_PKA_STRONGEST_BASIC>
9.130328366113016
> <JCHEM_POLAR_SURFACE_AREA>
495.79999999999995
> <JCHEM_REFRACTIVITY>
275.1373000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.38e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(2-{[(2E,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-17-carboxy-14-hydroxyheptadeca-2,7,9,11-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339058 (16E-18-Oxo-18-CoA-dinor-LTE4)HEADER PROTEIN 25-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-FEB-12 0 HETATM 1 C UNK 0 27.916 -12.142 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 26.384 -12.303 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 24.853 -12.464 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 26.545 -13.834 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 27.952 -14.461 0.000 0.00 0.00 O+0 HETATM 6 P UNK 0 28.113 -15.992 0.000 0.00 0.00 P+0 HETATM 7 O UNK 0 29.645 -15.831 0.000 0.00 0.00 O-1 HETATM 8 O UNK 0 26.582 -16.153 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 28.274 -17.524 0.000 0.00 0.00 O+0 HETATM 10 P UNK 0 29.681 -18.150 0.000 0.00 0.00 P+0 HETATM 11 O UNK 0 30.307 -16.743 0.000 0.00 0.00 O-1 HETATM 12 O UNK 0 29.055 -19.557 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 31.088 -18.777 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 32.334 -17.871 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 33.741 -18.498 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 35.074 -17.728 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 36.219 -18.758 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 35.592 -20.165 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 36.362 -21.499 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 34.061 -20.004 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 33.030 -21.149 0.000 0.00 0.00 O+0 HETATM 22 P UNK 0 31.524 -20.828 0.000 0.00 0.00 P+0 HETATM 23 O UNK 0 31.844 -19.322 0.000 0.00 0.00 O-1 HETATM 24 O UNK 0 31.204 -22.335 0.000 0.00 0.00 O-1 HETATM 25 O UNK 0 30.018 -20.508 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 37.725 -18.438 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 38.352 -17.031 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 39.883 -17.192 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 40.203 -18.699 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 41.537 -19.469 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 42.871 -18.699 0.000 0.00 0.00 N+0 HETATM 32 N UNK 0 41.537 -21.009 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 40.203 -21.779 0.000 0.00 0.00 C+0 HETATM 34 N UNK 0 38.870 -21.009 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 38.870 -19.469 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 26.223 -10.771 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 27.469 -9.866 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 24.817 -10.145 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 24.656 -8.613 0.000 0.00 0.00 O+0 HETATM 40 N UNK 0 23.571 -11.050 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 23.732 -12.582 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 22.486 -13.487 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 22.647 -15.018 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 24.054 -15.645 0.000 0.00 0.00 O+0 HETATM 45 N UNK 0 21.401 -15.924 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 21.562 -17.455 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 20.316 -18.360 0.000 0.00 0.00 C+0 HETATM 48 S UNK 0 20.477 -19.892 0.000 0.00 0.00 S+0 HETATM 49 C UNK 0 19.231 -20.797 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 19.392 -22.329 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 17.824 -20.171 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 17.663 -18.639 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.256 -18.013 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.095 -16.481 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 14.688 -15.855 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 14.527 -14.323 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 13.121 -13.697 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 11.875 -14.602 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 10.468 -13.976 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 9.222 -14.881 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 7.815 -14.255 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 6.569 -15.160 0.000 0.00 0.00 C+0 HETATM 63 S UNK 0 6.730 -16.691 0.000 0.00 0.00 S+0 HETATM 64 C UNK 0 5.484 -17.597 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 5.645 -19.128 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 7.052 -19.755 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 4.399 -20.033 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 2.992 -19.407 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 4.560 -21.565 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 5.162 -14.533 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 3.916 -15.439 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 5.001 -13.002 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 3.594 -12.375 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 3.433 -10.844 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.027 -10.217 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 1.866 -8.686 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 0.781 -11.123 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 36 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 8 9 CONECT 7 6 CONECT 8 6 CONECT 9 6 10 CONECT 10 9 11 12 13 CONECT 11 10 CONECT 12 10 CONECT 13 10 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 26 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 15 18 21 CONECT 21 20 22 CONECT 22 21 23 24 25 CONECT 23 22 CONECT 24 22 CONECT 25 22 CONECT 26 17 27 35 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 35 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 26 29 34 CONECT 36 2 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 70 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 62 71 72 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 MASTER 0 0 0 0 0 0 0 0 77 0 158 0 END SMILES for NP0339058 (16E-18-Oxo-18-CoA-dinor-LTE4)O[C@@H](CCCC(O)=O)[C@H](SC[C@@H](N)C(O)=O)\C=C\C=C\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N INCHI for NP0339058 (16E-18-Oxo-18-CoA-dinor-LTE4)InChI=1S/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6,8,10-11,14,16,24-29,34-36,40,51,56-57H,5,7,9,12-13,15,17-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63)/p-4/b4-3-,8-6+,14-10+,16-11+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1 3D Structure for NP0339058 (16E-18-Oxo-18-CoA-dinor-LTE4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C42H61N8O22P3S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1187.0250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1186.25547 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-({2-[(2-{[(2E,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-17-carboxy-14-hydroxyheptadeca-2,7,9,11-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-({2-[(2-{[(2E,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-17-carboxy-14-hydroxyheptadeca-2,7,9,11-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@@H](CCCC(O)=O)[C@H](SC[C@@H](N)C(O)=O)\C=C\C=C\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6,8,10-11,14,16,24-29,34-36,40,51,56-57H,5,7,9,12-13,15,17-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63)/p-4/b4-3-,8-6+,14-10+,16-11+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UNMYUSONOSUPAJ-WCKJHTGZSA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acid esters | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Fatty acid esters | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB029140 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 53481482 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
