Showing metabocard for CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z)) (HMDB0292254)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-17 05:56:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:07:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0292254 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z)) is an oxidized CDP-diacylglycerol (CDP-DG). Oxidized CDP-diacylglycerols are glycerophospholipids in which a cytidine diphosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized CDP-diacylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z)), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of 8Z,11Z,14Z,17Z-eicosapentaenoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized CDP-DGs can be synthesized via three different routes. In one route, the oxidized CDP-DG is synthetized de novo following the same mechanisms as for CDP-DGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the CDP-DG backbone, mainly through the action of LOX (PMID: 33329396 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0292254 (CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z)))
Mrv1652309172107562D
80 81 0 0 1 0 999 V2000
6.8638 2.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5282 3.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7077 3.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3722 3.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5517 4.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8571 4.6153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6776 4.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0131 3.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5215 5.3689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7146 5.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 6.3610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9139 6.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 7.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 8.0110 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 7.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 8.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 8.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 9.2485 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.6599 9.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 9.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 10.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 10.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 11.3110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0560 11.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0560 12.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3415 12.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 12.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3415 13.7860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0560 14.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 14.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 15.0235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0874 15.4360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0874 16.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 16.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 17.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 17.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 18.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 19.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 18.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6598 19.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 18.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 17.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0887 17.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8032 17.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8032 18.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5177 19.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 15.0235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8019 14.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 15.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 15.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 15.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6598 15.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6598 14.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 15.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 11.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 12.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 12.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 12.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 13.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 14.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 15.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 15.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 15.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0573 15.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0573 16.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 16.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 17.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 17.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 17.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 17.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 17.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 16.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 16.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 15.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 15.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 14.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3820 6.6965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5535 7.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9340 6.0834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7545 6.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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7 8 2 0 0 0 0
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17 18 1 0 0 0 0
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28 29 1 6 0 0 0
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32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
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37 38 2 0 0 0 0
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41 42 1 0 0 0 0
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43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
32 47 1 0 0 0 0
47 48 1 1 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
23 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
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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
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65 66 1 0 0 0 0
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67 68 2 0 0 0 0
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69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
11 77 1 0 0 0 0
77 78 1 1 0 0 0
77 79 1 0 0 0 0
9 79 1 0 0 0 0
79 80 1 1 0 0 0
M END
3D MOL for HMDB0292254 (CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z)))HMDB0292254
RDKit 3D
CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z))
166167 0 0 0 0 0 0 0 0999 V2000
-0.2310 -1.1513 -4.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 -1.7495 -4.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 -1.7026 -5.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9615 -1.0714 -5.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7526 -0.2920 -4.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1291 -0.7999 -4.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6568 -1.1973 -3.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9529 -1.2062 -2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6382 -0.0994 -1.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2889 -0.1693 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6227 -1.2790 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1730 -0.9120 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0458 0.5275 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 1.6936 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 2.7319 1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 2.8697 2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7720 4.0250 2.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 5.0487 3.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 5.0407 4.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 5.0797 5.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7436 5.0520 6.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 6.2187 6.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5568 6.1500 8.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1272 -7.9332 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 -6.8065 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 -7.0207 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 -5.3630 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 -5.7901 -4.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1122 -0.6428 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 0.2055 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 0.3400 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 3.8403 -3.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 5.5109 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 4.9719 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8141 3.2557 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6099 3.3282 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8563 6.3925 -3.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0804 7.3100 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8978 7.2343 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5899 6.0831 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 5.1823 -4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1266 2.5489 -3.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0397 4.2868 -4.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0403 1.9679 -2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
32 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
23 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
57 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
61 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
72 74 2 0
74 75 1 0
75 76 2 0
68 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
79 66 1 0
75 69 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
2 85 1 0
3 86 1 0
4 87 1 0
5 88 1 0
5 89 1 0
6 90 1 0
7 91 1 0
8 92 1 0
8 93 1 0
9 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
13 99 1 0
14100 1 0
14101 1 0
15102 1 0
15103 1 0
16104 1 0
16105 1 0
17106 1 0
17107 1 0
18108 1 0
18109 1 0
19110 1 0
19111 1 0
23112 1 1
24113 1 0
24114 1 0
28115 1 1
29116 1 0
29117 1 0
30118 1 0
30119 1 0
32120 1 1
33121 1 0
34122 1 0
35123 1 0
36124 1 0
37125 1 0
38126 1 0
39127 1 0
39128 1 0
40129 1 0
41130 1 0
42131 1 0
42132 1 0
43133 1 0
43134 1 0
44135 1 0
44136 1 0
45137 1 0
45138 1 0
46139 1 0
46140 1 0
46141 1 0
47142 1 6
48143 1 0
49144 1 0
49145 1 0
50146 1 0
50147 1 0
51148 1 0
51149 1 0
54150 1 0
55151 1 0
55152 1 0
59153 1 0
63154 1 0
65155 1 0
65156 1 0
66157 1 1
68158 1 1
70159 1 0
71160 1 0
73161 1 0
73162 1 0
77163 1 6
78164 1 0
79165 1 6
80166 1 0
M END
3D SDF for HMDB0292254 (CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z)))
Mrv1652309172107562D
80 81 0 0 1 0 999 V2000
6.8638 2.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5282 3.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7077 3.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3722 3.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5517 4.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8571 4.6153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6776 4.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0131 3.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5215 5.3689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7146 5.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 6.3610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9139 6.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 7.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 8.0110 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 7.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 8.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 8.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 9.2485 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.6599 9.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 9.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 10.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 10.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 11.3110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0560 11.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0560 12.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3415 12.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 12.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3415 13.7860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0560 14.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 14.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 15.0235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0874 15.4360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0874 16.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 16.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 17.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 17.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 18.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 19.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 18.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6598 19.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 18.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 17.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0887 17.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8032 17.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8032 18.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5177 19.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 15.0235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8019 14.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 15.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 15.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 15.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6598 15.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6598 14.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 15.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 11.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 12.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 12.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 12.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 13.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 14.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 15.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 15.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 15.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0573 15.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0573 16.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 16.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 17.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 17.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 17.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 17.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 17.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 16.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 16.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 15.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 15.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 14.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3820 6.6965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5535 7.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9340 6.0834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7545 6.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
2 8 1 0 0 0 0
9 6 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
32 47 1 0 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
23 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 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 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
11 77 1 0 0 0 0
77 78 1 1 0 0 0
77 79 1 0 0 0 0
9 79 1 0 0 0 0
79 80 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0292254
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)[C@@H](O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C55H86N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-50(63)75-43(40-73-78(68,69)77-79(70,71)74-41-46-51(64)52(65)53(76-46)59-38-37-48(57)58-55(59)67)39-72-54(66)44(56)42-80-47(45(60)33-32-35-49(61)62)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-22,24,26,28,30,34,37-38,43-47,51-53,60,64-65H,3-4,6,8-10,15-16,19,23,25,27,29,31-33,35-36,39-42,56H2,1-2H3,(H,61,62)(H,68,69)(H,70,71)(H2,57,58,67)/b7-5-,13-11-,14-12-,18-17-,21-20-,24-22-,28-26+,34-30+/t43-,44+,45+,46-,47-,51-,52-,53-/m1/s1
> <INCHI_KEY>
OZNJBGBZYGTFCZ-VLHUWGRMSA-N
> <FORMULA>
C55H86N4O18P2S
> <MOLECULAR_WEIGHT>
1185.31
> <EXACT_MASS>
1184.513307115
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
123.46372999931164
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
3.68
> <JCHEM_LOGP>
6.757871499326584
> <ALOGPS_LOGS>
-5.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.8609628221831853
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.0320398292352424
> <JCHEM_PKA_STRONGEST_BASIC>
7.0294226117183065
> <JCHEM_POLAR_SURFACE_AREA>
346.82000000000005
> <JCHEM_REFRACTIVITY>
313.61699999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.83e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0292254 (CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z)))HMDB0292254
RDKit 3D
CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z))
166167 0 0 0 0 0 0 0 0999 V2000
-0.2310 -1.1513 -4.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 -1.7495 -4.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 -1.7026 -5.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9615 -1.0714 -5.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7526 -0.2920 -4.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1291 -0.7999 -4.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6568 -1.1973 -3.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9529 -1.2062 -2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6382 -0.0994 -1.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2889 -0.1693 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6227 -1.2790 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1730 -0.9120 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5884 -1.6754 2.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 -3.0537 2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9339 -3.6148 2.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3009 -3.6024 3.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7767 -2.4274 4.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5503 -1.7939 3.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1096 -0.6245 4.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1655 -0.0069 4.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6699 0.9954 4.8691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7935 -0.4949 3.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8985 -0.2534 2.4683 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9753 -1.3346 2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4183 -2.6020 2.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0970 -3.8012 2.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3425 -3.7866 2.3731 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2701 -5.0345 2.5722 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9962 -6.1616 1.9824 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 -4.8640 1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 -4.5292 0.2091 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7422 -4.1405 -0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2881 -2.8504 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7557 -1.7418 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3871 -0.5206 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 0.5275 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 1.6936 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 2.7319 1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 2.8697 2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7720 4.0250 2.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 5.0487 3.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 5.0407 4.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 5.0797 5.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7436 5.0520 6.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 6.2187 6.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5568 6.1500 8.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9836 -4.6291 -1.7700 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3166 -4.2316 -2.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 -6.1208 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2872 -6.8143 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4172 -6.4269 -2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0613 -6.7498 -3.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2502 -7.8921 -4.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 -5.7117 -4.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 0.1217 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 1.3181 0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 1.5440 -0.8470 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.3173 1.7046 -1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2712 0.1654 -1.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 2.8449 -1.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 4.1583 -1.8261 P 0 0 0 0 0 5 0 0 0 0 0 0
-0.6880 5.3024 -0.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0278 4.6554 -3.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 3.6461 -2.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 4.6346 -1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5790 4.1230 -2.1640 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5623 5.0655 -1.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6760 4.3626 -2.4574 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9232 4.9779 -2.2724 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4224 5.9668 -2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6917 6.5025 -2.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4567 5.9977 -1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7626 6.4844 -1.4301 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9287 4.9989 -1.0129 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7068 4.4935 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3149 3.5532 -0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1923 4.2196 -3.8797 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8816 3.2337 -4.5758 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7336 3.7681 -3.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7587 2.3861 -3.7616 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 -1.2888 -5.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9168 -1.6461 -3.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 -0.0719 -4.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 -2.8448 -4.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 -1.2439 -3.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 -2.2347 -6.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3996 -1.1003 -6.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8612 0.7609 -5.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 -0.2355 -3.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7438 -0.8647 -5.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6807 -1.5598 -3.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2767 -2.2028 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 -1.1518 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5125 0.9287 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7260 0.8295 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1595 -2.2446 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7232 -1.4659 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3387 0.1411 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3166 -1.2139 3.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 -3.5009 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9635 -3.5994 3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0306 -4.7462 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2695 -3.2370 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4050 -4.3422 3.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0316 -4.1745 4.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5476 -1.6979 4.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4082 -2.7102 5.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 -2.5683 4.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7055 -1.5484 2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 -0.9603 5.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9215 0.1148 4.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 0.6937 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7206 -1.2255 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 -1.1431 3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1958 -5.2406 3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8142 -7.0012 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 -6.3577 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 -3.9860 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 -5.7528 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 -4.8677 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 -2.5082 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 -2.3494 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 -0.2935 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1886 0.3388 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 1.7130 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 3.6110 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 2.7889 3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9029 1.9898 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 4.0474 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0964 5.9279 3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 4.4293 4.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 6.1220 4.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0819 4.2378 5.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2017 6.0062 5.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2852 4.0780 6.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1759 5.0482 7.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3452 6.0826 5.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1507 7.1709 6.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 6.6670 7.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 5.0965 8.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 6.5999 8.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -4.1614 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 -4.8450 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7621 -6.5069 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 -6.4611 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1272 -7.9332 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 -6.8065 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 -7.0207 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 -5.3630 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 -5.7901 -4.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1122 -0.6428 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 0.2055 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 0.3400 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 3.8403 -3.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 5.5109 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 4.9719 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8141 3.2557 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6099 3.3282 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8563 6.3925 -3.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0804 7.3100 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8978 7.2343 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5899 6.0831 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 5.1823 -4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1266 2.5489 -3.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0397 4.2868 -4.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0403 1.9679 -2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
32 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
23 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
57 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
61 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
72 74 2 0
74 75 1 0
75 76 2 0
68 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
79 66 1 0
75 69 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
2 85 1 0
3 86 1 0
4 87 1 0
5 88 1 0
5 89 1 0
6 90 1 0
7 91 1 0
8 92 1 0
8 93 1 0
9 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
13 99 1 0
14100 1 0
14101 1 0
15102 1 0
15103 1 0
16104 1 0
16105 1 0
17106 1 0
17107 1 0
18108 1 0
18109 1 0
19110 1 0
19111 1 0
23112 1 1
24113 1 0
24114 1 0
28115 1 1
29116 1 0
29117 1 0
30118 1 0
30119 1 0
32120 1 1
33121 1 0
34122 1 0
35123 1 0
36124 1 0
37125 1 0
38126 1 0
39127 1 0
39128 1 0
40129 1 0
41130 1 0
42131 1 0
42132 1 0
43133 1 0
43134 1 0
44135 1 0
44136 1 0
45137 1 0
45138 1 0
46139 1 0
46140 1 0
46141 1 0
47142 1 6
48143 1 0
49144 1 0
49145 1 0
50146 1 0
50147 1 0
51148 1 0
51149 1 0
54150 1 0
55151 1 0
55152 1 0
59153 1 0
63154 1 0
65155 1 0
65156 1 0
66157 1 1
68158 1 1
70159 1 0
71160 1 0
73161 1 0
73162 1 0
77163 1 6
78164 1 0
79165 1 6
80166 1 0
M END
PDB for HMDB0292254 (CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z)))HEADER PROTEIN 17-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-SEP-21 0 HETATM 1 N UNK 0 12.812 4.395 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 12.186 5.801 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 10.654 5.962 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 10.028 7.369 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 8.496 7.530 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 10.933 8.615 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 12.465 8.454 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 13.091 7.047 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 10.307 10.022 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 8.801 10.342 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 8.640 11.874 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.306 12.644 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 7.306 14.184 0.000 0.00 0.00 O+0 HETATM 14 P UNK 0 5.972 14.954 0.000 0.00 0.00 P+0 HETATM 15 O UNK 0 5.202 13.620 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 6.742 16.287 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 4.639 15.724 0.000 0.00 0.00 O+0 HETATM 18 P UNK 0 4.639 17.264 0.000 0.00 0.00 P+0 HETATM 19 O UNK 0 3.099 17.264 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 6.179 17.264 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 4.639 18.804 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 3.305 19.574 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.305 21.114 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.971 21.884 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 1.971 23.424 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 0.637 24.194 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.696 23.424 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 0.637 25.734 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 1.971 26.504 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.696 26.504 0.000 0.00 0.00 C+0 HETATM 31 S UNK 0 -0.696 28.044 0.000 0.00 0.00 S+0 HETATM 32 C UNK 0 -2.030 28.814 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.030 30.354 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.364 31.124 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.364 32.664 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.697 33.434 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.697 34.974 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.031 35.744 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.365 34.974 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.698 35.744 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -10.032 34.974 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -10.032 33.434 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -11.366 32.664 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -12.699 33.434 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -12.699 34.974 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -14.033 35.744 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.364 28.044 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.364 26.504 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.697 28.814 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.031 28.044 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.365 28.814 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.698 28.044 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -8.698 26.504 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -10.032 28.814 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 4.639 21.884 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 4.639 23.424 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 3.305 24.194 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 5.972 24.194 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 5.972 25.734 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.306 26.504 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 7.306 28.044 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 8.640 28.814 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 9.973 28.044 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 11.307 28.814 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 11.307 30.354 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 9.973 31.124 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 9.973 32.664 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 8.640 33.434 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 7.306 32.664 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 5.972 33.434 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 4.639 32.664 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.639 31.124 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 3.305 30.354 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 3.305 28.814 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 4.639 28.044 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 4.639 26.504 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 10.046 12.500 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 10.367 14.006 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 11.077 11.356 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 12.608 11.517 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 8 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 9 CONECT 7 6 8 CONECT 8 7 2 CONECT 9 6 10 79 CONECT 10 9 11 CONECT 11 10 12 77 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 17 CONECT 15 14 CONECT 16 14 CONECT 17 14 18 CONECT 18 17 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 22 CONECT 22 21 23 CONECT 23 22 24 55 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 47 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 CONECT 47 32 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 23 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 CONECT 77 11 78 79 CONECT 78 77 CONECT 79 77 9 80 CONECT 80 79 MASTER 0 0 0 0 0 0 0 0 80 0 162 0 END 3D PDB for HMDB0292254 (CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z)))COMPND HMDB0292254 HETATM 1 C1 UNL 1 -0.231 -1.151 -4.560 1.00 0.00 C HETATM 2 C2 UNL 1 1.184 -1.750 -4.383 1.00 0.00 C HETATM 3 C3 UNL 1 1.850 -1.703 -5.680 1.00 0.00 C HETATM 4 C4 UNL 1 2.961 -1.071 -5.911 1.00 0.00 C HETATM 5 C5 UNL 1 3.753 -0.292 -4.927 1.00 0.00 C HETATM 6 C6 UNL 1 5.129 -0.800 -4.847 1.00 0.00 C HETATM 7 C7 UNL 1 5.657 -1.197 -3.716 1.00 0.00 C HETATM 8 C8 UNL 1 4.953 -1.206 -2.383 1.00 0.00 C HETATM 9 C9 UNL 1 5.638 -0.099 -1.654 1.00 0.00 C HETATM 10 C10 UNL 1 6.289 -0.169 -0.592 1.00 0.00 C HETATM 11 C11 UNL 1 6.623 -1.279 0.304 1.00 0.00 C HETATM 12 C12 UNL 1 6.173 -0.912 1.661 1.00 0.00 C HETATM 13 C13 UNL 1 5.588 -1.675 2.543 1.00 0.00 C HETATM 14 C14 UNL 1 5.269 -3.054 2.384 1.00 0.00 C HETATM 15 C15 UNL 1 3.934 -3.615 2.612 1.00 0.00 C HETATM 16 C16 UNL 1 3.301 -3.602 3.920 1.00 0.00 C HETATM 17 C17 UNL 1 2.777 -2.427 4.615 1.00 0.00 C HETATM 18 C18 UNL 1 1.550 -1.794 3.988 1.00 0.00 C HETATM 19 C19 UNL 1 1.110 -0.625 4.846 1.00 0.00 C HETATM 20 C20 UNL 1 -0.166 -0.007 4.300 1.00 0.00 C HETATM 21 O1 UNL 1 -0.670 0.995 4.869 1.00 0.00 O HETATM 22 O2 UNL 1 -0.794 -0.495 3.223 1.00 0.00 O HETATM 23 C21 UNL 1 -1.898 -0.253 2.468 1.00 0.00 C HETATM 24 C22 UNL 1 -2.975 -1.335 2.587 1.00 0.00 C HETATM 25 O3 UNL 1 -2.418 -2.602 2.564 1.00 0.00 O HETATM 26 C23 UNL 1 -3.097 -3.801 2.492 1.00 0.00 C HETATM 27 O4 UNL 1 -4.343 -3.787 2.373 1.00 0.00 O HETATM 28 C24 UNL 1 -2.270 -5.034 2.572 1.00 0.00 C HETATM 29 N1 UNL 1 -2.996 -6.162 1.982 1.00 0.00 N HETATM 30 C25 UNL 1 -0.933 -4.864 1.977 1.00 0.00 C HETATM 31 S1 UNL 1 -0.913 -4.529 0.209 1.00 0.00 S HETATM 32 C26 UNL 1 0.742 -4.140 -0.337 1.00 0.00 C HETATM 33 C27 UNL 1 1.288 -2.850 -0.119 1.00 0.00 C HETATM 34 C28 UNL 1 1.756 -1.742 0.069 1.00 0.00 C HETATM 35 C29 UNL 1 2.387 -0.521 0.206 1.00 0.00 C HETATM 36 C30 UNL 1 2.046 0.527 0.999 1.00 0.00 C HETATM 37 C31 UNL 1 2.881 1.694 0.932 1.00 0.00 C HETATM 38 C32 UNL 1 2.683 2.732 1.667 1.00 0.00 C HETATM 39 C33 UNL 1 1.628 2.870 2.641 1.00 0.00 C HETATM 40 C34 UNL 1 0.772 4.025 2.364 1.00 0.00 C HETATM 41 C35 UNL 1 0.748 5.049 3.210 1.00 0.00 C HETATM 42 C36 UNL 1 1.571 5.041 4.398 1.00 0.00 C HETATM 43 C37 UNL 1 0.803 5.080 5.673 1.00 0.00 C HETATM 44 C38 UNL 1 1.744 5.052 6.878 1.00 0.00 C HETATM 45 C39 UNL 1 2.665 6.219 6.830 1.00 0.00 C HETATM 46 C40 UNL 1 3.557 6.150 8.059 1.00 0.00 C HETATM 47 C41 UNL 1 0.984 -4.629 -1.770 1.00 0.00 C HETATM 48 O5 UNL 1 2.317 -4.232 -2.046 1.00 0.00 O HETATM 49 C42 UNL 1 0.979 -6.121 -1.844 1.00 0.00 C HETATM 50 C43 UNL 1 -0.287 -6.814 -1.521 1.00 0.00 C HETATM 51 C44 UNL 1 -1.417 -6.427 -2.452 1.00 0.00 C HETATM 52 C45 UNL 1 -1.061 -6.750 -3.876 1.00 0.00 C HETATM 53 O6 UNL 1 -1.250 -7.892 -4.300 1.00 0.00 O HETATM 54 O7 UNL 1 -0.521 -5.712 -4.652 1.00 0.00 O HETATM 55 C46 UNL 1 -1.710 0.122 1.067 1.00 0.00 C HETATM 56 O8 UNL 1 -1.077 1.318 0.849 1.00 0.00 O HETATM 57 P1 UNL 1 -0.940 1.544 -0.847 1.00 0.00 P HETATM 58 O9 UNL 1 -2.317 1.705 -1.425 1.00 0.00 O HETATM 59 O10 UNL 1 -0.271 0.165 -1.584 1.00 0.00 O HETATM 60 O11 UNL 1 0.071 2.845 -1.094 1.00 0.00 O HETATM 61 P2 UNL 1 -0.718 4.158 -1.826 1.00 0.00 P HETATM 62 O12 UNL 1 -0.688 5.302 -0.826 1.00 0.00 O HETATM 63 O13 UNL 1 0.028 4.655 -3.247 1.00 0.00 O HETATM 64 O14 UNL 1 -2.263 3.646 -2.176 1.00 0.00 O HETATM 65 C47 UNL 1 -3.207 4.635 -1.911 1.00 0.00 C HETATM 66 C48 UNL 1 -4.579 4.123 -2.164 1.00 0.00 C HETATM 67 O15 UNL 1 -5.562 5.066 -1.899 1.00 0.00 O HETATM 68 C49 UNL 1 -6.676 4.363 -2.457 1.00 0.00 C HETATM 69 N2 UNL 1 -7.923 4.978 -2.272 1.00 0.00 N HETATM 70 C50 UNL 1 -8.422 5.967 -2.997 1.00 0.00 C HETATM 71 C51 UNL 1 -9.692 6.503 -2.748 1.00 0.00 C HETATM 72 C52 UNL 1 -10.457 5.998 -1.728 1.00 0.00 C HETATM 73 N3 UNL 1 -11.763 6.484 -1.430 1.00 0.00 N HETATM 74 N4 UNL 1 -9.929 4.999 -1.013 1.00 0.00 N HETATM 75 C53 UNL 1 -8.707 4.494 -1.261 1.00 0.00 C HETATM 76 O16 UNL 1 -8.315 3.553 -0.519 1.00 0.00 O HETATM 77 C54 UNL 1 -6.192 4.220 -3.880 1.00 0.00 C HETATM 78 O17 UNL 1 -6.882 3.234 -4.576 1.00 0.00 O HETATM 79 C55 UNL 1 -4.734 3.768 -3.630 1.00 0.00 C HETATM 80 O18 UNL 1 -4.759 2.386 -3.762 1.00 0.00 O HETATM 81 H1 UNL 1 -0.601 -1.289 -5.578 1.00 0.00 H HETATM 82 H2 UNL 1 -0.917 -1.646 -3.843 1.00 0.00 H HETATM 83 H3 UNL 1 -0.224 -0.072 -4.272 1.00 0.00 H HETATM 84 H4 UNL 1 0.965 -2.845 -4.162 1.00 0.00 H HETATM 85 H5 UNL 1 1.633 -1.244 -3.551 1.00 0.00 H HETATM 86 H6 UNL 1 1.403 -2.235 -6.554 1.00 0.00 H HETATM 87 H7 UNL 1 3.400 -1.100 -6.956 1.00 0.00 H HETATM 88 H8 UNL 1 3.861 0.761 -5.369 1.00 0.00 H HETATM 89 H9 UNL 1 3.228 -0.236 -3.983 1.00 0.00 H HETATM 90 H10 UNL 1 5.744 -0.865 -5.780 1.00 0.00 H HETATM 91 H11 UNL 1 6.681 -1.560 -3.776 1.00 0.00 H HETATM 92 H12 UNL 1 5.277 -2.203 -1.949 1.00 0.00 H HETATM 93 H13 UNL 1 3.890 -1.152 -2.466 1.00 0.00 H HETATM 94 H14 UNL 1 5.513 0.929 -2.184 1.00 0.00 H HETATM 95 H15 UNL 1 6.726 0.830 -0.226 1.00 0.00 H HETATM 96 H16 UNL 1 6.160 -2.245 -0.037 1.00 0.00 H HETATM 97 H17 UNL 1 7.723 -1.466 0.243 1.00 0.00 H HETATM 98 H18 UNL 1 6.339 0.141 2.017 1.00 0.00 H HETATM 99 H19 UNL 1 5.317 -1.214 3.541 1.00 0.00 H HETATM 100 H20 UNL 1 5.730 -3.501 1.429 1.00 0.00 H HETATM 101 H21 UNL 1 5.963 -3.599 3.158 1.00 0.00 H HETATM 102 H22 UNL 1 4.031 -4.746 2.319 1.00 0.00 H HETATM 103 H23 UNL 1 3.270 -3.237 1.780 1.00 0.00 H HETATM 104 H24 UNL 1 2.405 -4.342 3.860 1.00 0.00 H HETATM 105 H25 UNL 1 4.032 -4.175 4.621 1.00 0.00 H HETATM 106 H26 UNL 1 3.548 -1.698 4.828 1.00 0.00 H HETATM 107 H27 UNL 1 2.408 -2.710 5.674 1.00 0.00 H HETATM 108 H28 UNL 1 0.767 -2.568 4.048 1.00 0.00 H HETATM 109 H29 UNL 1 1.706 -1.548 2.951 1.00 0.00 H HETATM 110 H30 UNL 1 0.945 -0.960 5.879 1.00 0.00 H HETATM 111 H31 UNL 1 1.922 0.115 4.856 1.00 0.00 H HETATM 112 H32 UNL 1 -2.429 0.694 2.948 1.00 0.00 H HETATM 113 H33 UNL 1 -3.721 -1.225 1.804 1.00 0.00 H HETATM 114 H34 UNL 1 -3.537 -1.143 3.564 1.00 0.00 H HETATM 115 H35 UNL 1 -2.196 -5.241 3.698 1.00 0.00 H HETATM 116 H36 UNL 1 -2.814 -7.001 2.624 1.00 0.00 H HETATM 117 H37 UNL 1 -2.649 -6.358 1.016 1.00 0.00 H HETATM 118 H38 UNL 1 -0.458 -3.986 2.479 1.00 0.00 H HETATM 119 H39 UNL 1 -0.281 -5.753 2.177 1.00 0.00 H HETATM 120 H40 UNL 1 1.441 -4.868 0.263 1.00 0.00 H HETATM 121 H41 UNL 1 0.307 -2.508 0.790 1.00 0.00 H HETATM 122 H42 UNL 1 2.947 -2.349 -0.506 1.00 0.00 H HETATM 123 H43 UNL 1 3.269 -0.294 -0.384 1.00 0.00 H HETATM 124 H44 UNL 1 1.189 0.339 1.587 1.00 0.00 H HETATM 125 H45 UNL 1 3.744 1.713 0.225 1.00 0.00 H HETATM 126 H46 UNL 1 3.366 3.611 1.559 1.00 0.00 H HETATM 127 H47 UNL 1 2.033 2.789 3.675 1.00 0.00 H HETATM 128 H48 UNL 1 0.903 1.990 2.615 1.00 0.00 H HETATM 129 H49 UNL 1 0.179 4.047 1.479 1.00 0.00 H HETATM 130 H50 UNL 1 0.096 5.928 3.032 1.00 0.00 H HETATM 131 H51 UNL 1 2.488 4.429 4.411 1.00 0.00 H HETATM 132 H52 UNL 1 2.058 6.122 4.378 1.00 0.00 H HETATM 133 H53 UNL 1 0.082 4.238 5.689 1.00 0.00 H HETATM 134 H54 UNL 1 0.202 6.006 5.784 1.00 0.00 H HETATM 135 H55 UNL 1 2.285 4.078 6.824 1.00 0.00 H HETATM 136 H56 UNL 1 1.176 5.048 7.824 1.00 0.00 H HETATM 137 H57 UNL 1 3.345 6.083 5.940 1.00 0.00 H HETATM 138 H58 UNL 1 2.151 7.171 6.793 1.00 0.00 H HETATM 139 H59 UNL 1 4.509 6.667 7.779 1.00 0.00 H HETATM 140 H60 UNL 1 3.803 5.097 8.217 1.00 0.00 H HETATM 141 H61 UNL 1 3.050 6.600 8.921 1.00 0.00 H HETATM 142 H62 UNL 1 0.248 -4.161 -2.448 1.00 0.00 H HETATM 143 H63 UNL 1 2.864 -4.845 -1.482 1.00 0.00 H HETATM 144 H64 UNL 1 1.762 -6.507 -1.090 1.00 0.00 H HETATM 145 H65 UNL 1 1.451 -6.461 -2.814 1.00 0.00 H HETATM 146 H66 UNL 1 -0.127 -7.933 -1.750 1.00 0.00 H HETATM 147 H67 UNL 1 -0.617 -6.806 -0.489 1.00 0.00 H HETATM 148 H68 UNL 1 -2.328 -7.021 -2.196 1.00 0.00 H HETATM 149 H69 UNL 1 -1.671 -5.363 -2.432 1.00 0.00 H HETATM 150 H70 UNL 1 0.418 -5.790 -4.992 1.00 0.00 H HETATM 151 H71 UNL 1 -1.112 -0.643 0.526 1.00 0.00 H HETATM 152 H72 UNL 1 -2.696 0.206 0.526 1.00 0.00 H HETATM 153 H73 UNL 1 0.655 0.340 -1.865 1.00 0.00 H HETATM 154 H74 UNL 1 0.445 3.840 -3.669 1.00 0.00 H HETATM 155 H75 UNL 1 -2.968 5.511 -2.554 1.00 0.00 H HETATM 156 H76 UNL 1 -3.058 4.972 -0.849 1.00 0.00 H HETATM 157 H77 UNL 1 -4.814 3.256 -1.499 1.00 0.00 H HETATM 158 H78 UNL 1 -6.610 3.328 -2.020 1.00 0.00 H HETATM 159 H79 UNL 1 -7.856 6.393 -3.798 1.00 0.00 H HETATM 160 H80 UNL 1 -10.080 7.310 -3.336 1.00 0.00 H HETATM 161 H81 UNL 1 -11.898 7.234 -0.736 1.00 0.00 H HETATM 162 H82 UNL 1 -12.590 6.083 -1.899 1.00 0.00 H HETATM 163 H83 UNL 1 -6.107 5.182 -4.392 1.00 0.00 H HETATM 164 H84 UNL 1 -7.127 2.549 -3.891 1.00 0.00 H HETATM 165 H85 UNL 1 -4.040 4.287 -4.284 1.00 0.00 H HETATM 166 H86 UNL 1 -5.040 1.968 -2.895 1.00 0.00 H CONECT 1 2 81 82 83 CONECT 2 3 84 85 CONECT 3 4 4 86 CONECT 4 5 87 CONECT 5 6 88 89 CONECT 6 7 7 90 CONECT 7 8 91 CONECT 8 9 92 93 CONECT 9 10 10 94 CONECT 10 11 95 CONECT 11 12 96 97 CONECT 12 13 13 98 CONECT 13 14 99 CONECT 14 15 100 101 CONECT 15 16 102 103 CONECT 16 17 104 105 CONECT 17 18 106 107 CONECT 18 19 108 109 CONECT 19 20 110 111 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 55 112 CONECT 24 25 113 114 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 30 115 CONECT 29 116 117 CONECT 30 31 118 119 CONECT 31 32 CONECT 32 33 47 120 CONECT 33 34 34 121 CONECT 34 35 122 CONECT 35 36 36 123 CONECT 36 37 124 CONECT 37 38 38 125 CONECT 38 39 126 CONECT 39 40 127 128 CONECT 40 41 41 129 CONECT 41 42 130 CONECT 42 43 131 132 CONECT 43 44 133 134 CONECT 44 45 135 136 CONECT 45 46 137 138 CONECT 46 139 140 141 CONECT 47 48 49 142 CONECT 48 143 CONECT 49 50 144 145 CONECT 50 51 146 147 CONECT 51 52 148 149 CONECT 52 53 53 54 CONECT 54 150 CONECT 55 56 151 152 CONECT 56 57 CONECT 57 58 58 59 60 CONECT 59 153 CONECT 60 61 CONECT 61 62 62 63 64 CONECT 63 154 CONECT 64 65 CONECT 65 66 155 156 CONECT 66 67 79 157 CONECT 67 68 CONECT 68 69 77 158 CONECT 69 70 75 CONECT 70 71 71 159 CONECT 71 72 160 CONECT 72 73 74 74 CONECT 73 161 162 CONECT 74 75 CONECT 75 76 76 CONECT 77 78 79 163 CONECT 78 164 CONECT 79 80 165 CONECT 80 166 END SMILES for HMDB0292254 (CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z)))CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)[C@@H](O)CCCC(O)=O INCHI for HMDB0292254 (CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z)))InChI=1S/C55H86N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-50(63)75-43(40-73-78(68,69)77-79(70,71)74-41-46-51(64)52(65)53(76-46)59-38-37-48(57)58-55(59)67)39-72-54(66)44(56)42-80-47(45(60)33-32-35-49(61)62)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-22,24,26,28,30,34,37-38,43-47,51-53,60,64-65H,3-4,6,8-10,15-16,19,23,25,27,29,31-33,35-36,39-42,56H2,1-2H3,(H,61,62)(H,68,69)(H,70,71)(H2,57,58,67)/b7-5-,13-11-,14-12-,18-17-,21-20-,24-22-,28-26+,34-30+/t43-,44+,45+,46-,47-,51-,52-,53-/m1/s1 3D Structure for HMDB0292254 (CDP-DG(LTE4/20:4(8Z,11Z,14Z,17Z))) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H86N4O18P2S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1185.31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1184.513307115 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)[C@@H](O)CCCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H86N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-50(63)75-43(40-73-78(68,69)77-79(70,71)74-41-46-51(64)52(65)53(76-46)59-38-37-48(57)58-55(59)67)39-72-54(66)44(56)42-80-47(45(60)33-32-35-49(61)62)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-22,24,26,28,30,34,37-38,43-47,51-53,60,64-65H,3-4,6,8-10,15-16,19,23,25,27,29,31-33,35-36,39-42,56H2,1-2H3,(H,61,62)(H,68,69)(H,70,71)(H2,57,58,67)/b7-5-,13-11-,14-12-,18-17-,21-20-,24-22-,28-26+,34-30+/t43-,44+,45+,46-,47-,51-,52-,53-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OZNJBGBZYGTFCZ-VLHUWGRMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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