Showing metabocard for CDP-DG(18:3(6Z,9Z,12Z)/LTE4) (HMDB0291525)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-17 00:32:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:07:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0291525 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDP-DG(18:3(6Z,9Z,12Z)/LTE4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDP-DG(18:3(6Z,9Z,12Z)/LTE4) 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(18:3(6Z,9Z,12Z)/LTE4), in particular, consists of one chain of one 6Z,9Z,12Z-octadecatrienoyl at the C-1 position and one chain of Leukotriene E4 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 HMDB0291525 (CDP-DG(18:3(6Z,9Z,12Z)/LTE4))
Mrv1652309172102322D
78 79 0 0 1 0 999 V2000
-3.7819 -1.1468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1060 0.2449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4300 1.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 1.2214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8230 2.0107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3207 2.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8488 3.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1188 4.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2526 8.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9825 6.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3623 2.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0120 11.1409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2019 11.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.2821 12.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 13.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 13.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 14.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11 75 1 0 0 0 0
75 76 1 1 0 0 0
75 77 1 0 0 0 0
9 77 1 0 0 0 0
77 78 1 1 0 0 0
M END
3D MOL for HMDB0291525 (CDP-DG(18:3(6Z,9Z,12Z)/LTE4))HMDB0291525
RDKit 3D
CDP-DG(18:3(6Z,9Z,12Z)/LTE4)
162163 0 0 0 0 0 0 0 0999 V2000
-10.4585 -3.5332 2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3193 -2.7417 1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9892 -4.7744 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9971 -4.5458 2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1600 -6.1735 2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1388 -4.9192 3.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8614 -5.1345 2.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8739 4.4284 3.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 3.4073 4.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 4.0239 5.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7807 3.7704 3.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4497 5.0084 3.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1480 8.0155 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3236 8.8278 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7412 3.8246 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 3.2006 -3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 2.8033 -2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0627 2.4860 -5.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 -5.3332 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3676 -5.9047 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5848 -6.0918 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3138 -7.7163 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 -6.5760 -4.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4837 -7.4725 -4.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6030 -9.4997 -3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -8.9683 -3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 -10.0922 -5.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 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 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 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
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
23 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
47 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
51 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
62 64 2 0
64 65 1 0
65 66 2 0
58 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
15 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
69 56 1 0
65 59 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 0
3 85 1 0
4 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
12 97 1 0
13 98 1 0
14 99 1 0
15100 1 1
17101 1 0
17102 1 0
18103 1 1
19104 1 0
19105 1 0
23106 1 6
24107 1 0
24108 1 0
28109 1 0
28110 1 0
29111 1 0
29112 1 0
30113 1 0
30114 1 0
31115 1 0
31116 1 0
32117 1 0
33118 1 0
34119 1 0
34120 1 0
35121 1 0
36122 1 0
37123 1 0
37124 1 0
38125 1 0
39126 1 0
40127 1 0
40128 1 0
41129 1 0
41130 1 0
42131 1 0
42132 1 0
43133 1 0
43134 1 0
44135 1 0
44136 1 0
44137 1 0
45138 1 0
45139 1 0
49140 1 0
53141 1 0
55142 1 0
55143 1 0
56144 1 6
58145 1 6
60146 1 0
61147 1 0
63148 1 0
63149 1 0
67150 1 1
68151 1 0
69152 1 1
70153 1 0
71154 1 6
72155 1 0
73156 1 0
73157 1 0
74158 1 0
74159 1 0
75160 1 0
75161 1 0
78162 1 0
M END
3D SDF for HMDB0291525 (CDP-DG(18:3(6Z,9Z,12Z)/LTE4))
Mrv1652309172102322D
78 79 0 0 1 0 999 V2000
-3.7819 -1.1468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1060 0.2449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4300 1.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 1.2214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8230 2.0107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3207 2.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8488 3.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1188 4.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 4.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8488 5.5281 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.6283 5.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0692 5.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 6.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 6.9313 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 7.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 6.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0386 7.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3087 8.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7686 8.9582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0386 9.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4986 10.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7686 11.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 11.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2285 11.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4986 12.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 13.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2285 13.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6884 14.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 15.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7686 15.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0386 16.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8488 16.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3889 15.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 15.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6589 14.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 14.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7391 15.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5492 15.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8193 16.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6294 16.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 8.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4184 9.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6884 10.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3918 9.2700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6618 8.4904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 9.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 9.7377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 10.3613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0922 10.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 9.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1724 9.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4424 8.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 8.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5226 7.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9825 6.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1724 7.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6323 6.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 5.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 5.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6323 4.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 3.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 2.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0120 11.1409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2019 11.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 11.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 12.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 13.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 13.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 14.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 14.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 3.1056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4014 3.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0434 2.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3668 1.8089 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 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 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 1 0 0 0 0
38 39 2 0 0 0 0
39 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 1 0 0 0 0
23 45 1 1 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 1 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 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 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
52 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
11 75 1 0 0 0 0
75 76 1 1 0 0 0
75 77 1 0 0 0 0
9 77 1 0 0 0 0
77 78 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0291525
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=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)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C53H84N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-48(61)70-37-41(38-71-76(66,67)75-77(68,69)72-39-44-49(62)50(63)51(74-44)57-36-35-46(55)56-53(57)65)73-52(64)42(54)40-78-45(43(58)31-30-33-47(59)60)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,20-24,26,28,32,35-36,41-45,49-51,58,62-63H,3-10,15-16,19,25,27,29-31,33-34,37-40,54H2,1-2H3,(H,59,60)(H,66,67)(H,68,69)(H2,55,56,65)/b13-11-,14-12-,18-17-,22-20-,23-21-,26-24+,32-28+/t41-,42+,43+,44-,45-,49-,50-,51-/m1/s1
> <INCHI_KEY>
CXQGLWBSKUCTJS-ARGRAONZSA-N
> <FORMULA>
C53H84N4O18P2S
> <MOLECULAR_WEIGHT>
1159.27
> <EXACT_MASS>
1158.497657051
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
119.8068388892594
> <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)-1-({[({[(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)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
3.48
> <JCHEM_LOGP>
6.230655786138678
> <ALOGPS_LOGS>
-5.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.8609627094683763
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03203983071634742
> <JCHEM_PKA_STRONGEST_BASIC>
7.029045478831094
> <JCHEM_POLAR_SURFACE_AREA>
346.82000000000005
> <JCHEM_REFRACTIVITY>
303.2984
> <JCHEM_ROTATABLE_BOND_COUNT>
45
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.54e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0291525 (CDP-DG(18:3(6Z,9Z,12Z)/LTE4))HMDB0291525
RDKit 3D
CDP-DG(18:3(6Z,9Z,12Z)/LTE4)
162163 0 0 0 0 0 0 0 0999 V2000
-10.4585 -3.5332 2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3193 -2.7417 1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5843 -3.4552 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9892 -4.7744 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9971 -4.5458 2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4278 -5.8429 2.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1600 -6.1735 2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1268 -5.2166 2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 -4.9192 3.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8614 -5.1345 2.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 -5.6919 1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0336 -5.8928 1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6131 -6.4718 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 -6.6498 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 -7.2431 -0.8846 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2550 -7.1911 -2.1781 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -5.4793 -2.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 -5.4393 -3.6678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0318 -6.1928 -4.8805 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 -4.0637 -3.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0298 -3.8428 -5.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6858 -2.9955 -3.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1418 -1.7460 -3.5457 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0044 -0.7770 -3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 -0.4256 -2.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3513 -1.2016 -1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 -2.4166 -1.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0244 -0.6160 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 -0.4490 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5915 0.1496 1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5760 0.3581 2.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5067 1.2612 2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7925 2.4275 3.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 2.9771 4.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5909 4.2507 3.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 4.4284 3.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 3.4073 4.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 4.0239 5.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9746 4.1763 5.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7807 3.7704 3.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4497 5.0084 3.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2816 4.6096 2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9291 5.8555 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7702 5.4958 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 -1.2212 -2.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7298 0.0154 -3.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9469 0.4684 -2.0078 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.3401 1.1602 -0.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7961 -0.8689 -1.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0536 1.5328 -2.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8622 3.1076 -2.0856 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.6730 4.0239 -2.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5203 3.2327 -0.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2310 3.5771 -2.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0275 4.2445 -3.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 4.7350 -3.5134 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2062 5.6271 -2.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1763 5.7144 -2.7275 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7688 6.3424 -1.5651 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7601 7.2383 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 7.8696 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9150 7.5530 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 8.1895 1.7522 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 6.6666 0.7378 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3636 6.0637 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 5.2387 -0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 4.2522 -2.8559 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6823 4.1567 -3.6803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6325 3.5808 -3.4495 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3775 3.1153 -4.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 -6.3946 -1.2704 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5138 -6.3488 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 -6.8960 -2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4707 -7.3815 -3.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 -8.6884 -3.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5331 -9.0018 -5.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 -8.1482 -6.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 -10.1367 -5.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4432 -3.0289 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2927 -3.6273 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5741 -4.5384 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7276 -1.8089 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6040 -2.3976 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3291 -3.6878 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8282 -2.7693 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8092 -5.4426 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4693 -5.2050 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6578 -4.2028 2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3309 -3.7700 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1315 -6.6300 2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8838 -7.1802 2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6906 -5.6746 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6022 -4.2556 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5554 -4.4918 4.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2263 -4.8814 3.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 -5.9847 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 -5.6281 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0176 -6.7621 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5166 -6.3579 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 -8.2553 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 -4.9926 -3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 -4.9502 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 -5.9848 -3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 -6.7236 -5.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 -6.8710 -4.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4893 -1.8619 -4.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3858 0.1967 -4.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 -1.1412 -4.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4939 0.3459 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 -1.3638 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5025 -1.4048 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1740 0.2028 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3913 -0.5772 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1405 1.1050 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -0.6462 3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 0.6435 3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1158 0.9152 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 2.9896 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5688 2.3106 4.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 3.3095 4.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 5.0809 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 5.3821 3.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4694 3.2029 3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4519 2.4864 4.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1347 4.3453 6.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4709 4.6507 5.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3092 3.2066 3.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6554 3.1353 4.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1507 5.4339 4.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 5.7627 3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6214 4.1258 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0278 3.8612 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1725 6.6098 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5927 6.2764 2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7531 5.1160 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2115 4.7174 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9319 6.4040 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 -1.9050 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 -1.0747 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5091 -0.4816 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0848 3.9652 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 5.1328 -3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2752 3.5923 -4.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 5.1739 -4.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4351 6.2551 -3.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1007 7.4726 -2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1571 8.5831 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 8.0155 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3236 8.8278 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7412 3.8246 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 3.2006 -3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 2.8033 -2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0627 2.4860 -5.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 -5.3332 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3676 -5.9047 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5848 -6.0918 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3138 -7.7163 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 -6.5760 -4.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4837 -7.4725 -4.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6030 -9.4997 -3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -8.9683 -3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 -10.0922 -5.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 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 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 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
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
23 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
47 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
51 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
62 64 2 0
64 65 1 0
65 66 2 0
58 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
15 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
69 56 1 0
65 59 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 0
3 85 1 0
4 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
12 97 1 0
13 98 1 0
14 99 1 0
15100 1 1
17101 1 0
17102 1 0
18103 1 1
19104 1 0
19105 1 0
23106 1 6
24107 1 0
24108 1 0
28109 1 0
28110 1 0
29111 1 0
29112 1 0
30113 1 0
30114 1 0
31115 1 0
31116 1 0
32117 1 0
33118 1 0
34119 1 0
34120 1 0
35121 1 0
36122 1 0
37123 1 0
37124 1 0
38125 1 0
39126 1 0
40127 1 0
40128 1 0
41129 1 0
41130 1 0
42131 1 0
42132 1 0
43133 1 0
43134 1 0
44135 1 0
44136 1 0
44137 1 0
45138 1 0
45139 1 0
49140 1 0
53141 1 0
55142 1 0
55143 1 0
56144 1 6
58145 1 6
60146 1 0
61147 1 0
63148 1 0
63149 1 0
67150 1 1
68151 1 0
69152 1 1
70153 1 0
71154 1 6
72155 1 0
73156 1 0
73157 1 0
74158 1 0
74159 1 0
75160 1 0
75161 1 0
78162 1 0
M END
PDB for HMDB0291525 (CDP-DG(18:3(6Z,9Z,12Z)/LTE4))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 -7.060 -2.141 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 -6.612 -0.667 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -7.664 0.457 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -7.217 1.931 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -8.269 3.055 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 -5.717 2.280 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.665 1.156 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.112 -0.318 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.270 3.753 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -6.199 4.982 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.318 6.245 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.822 7.700 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.814 8.864 0.000 0.00 0.00 O+0 HETATM 14 P UNK 0 -5.318 10.319 0.000 0.00 0.00 P+0 HETATM 15 O UNK 0 -6.773 9.815 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -3.863 10.823 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -5.822 11.774 0.000 0.00 0.00 O+0 HETATM 18 P UNK 0 -4.814 12.938 0.000 0.00 0.00 P+0 HETATM 19 O UNK 0 -5.978 13.947 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -3.650 11.930 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 -3.805 14.103 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.310 15.558 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.301 16.722 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.805 18.177 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.797 19.341 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.301 20.796 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.814 21.087 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.293 21.960 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.797 23.416 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.789 24.580 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.293 26.035 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.285 27.199 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.789 28.654 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.301 28.945 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.805 30.400 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.318 30.691 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.326 29.527 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.822 28.072 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.830 26.908 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.342 27.199 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.846 28.654 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -10.359 28.945 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -10.863 30.400 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -12.375 30.691 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.789 16.431 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.781 17.595 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.285 19.050 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 0.731 17.304 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 1.235 15.849 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 1.739 18.468 0.000 0.00 0.00 C+0 HETATM 51 S UNK 0 3.252 18.177 0.000 0.00 0.00 S+0 HETATM 52 C UNK 0 4.260 19.341 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 5.772 19.050 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 6.276 17.595 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 7.788 17.304 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 8.293 15.849 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 9.805 15.558 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 10.309 14.103 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 9.301 12.938 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.788 13.229 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.780 12.065 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 7.284 10.610 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 6.276 9.446 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 6.780 7.991 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 5.772 6.827 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 6.276 5.372 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 3.756 20.796 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 2.244 21.087 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 4.764 21.960 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 4.260 23.416 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 5.268 24.580 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.764 26.035 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 3.252 26.326 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 5.772 27.199 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -3.844 5.797 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.616 6.726 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -3.814 4.257 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -2.551 3.377 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 77 CONECT 10 9 11 CONECT 11 10 12 75 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 45 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 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 CONECT 45 23 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 CONECT 52 51 53 67 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 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 CONECT 67 52 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 CONECT 75 11 76 77 CONECT 76 75 CONECT 77 75 9 78 CONECT 78 77 MASTER 0 0 0 0 0 0 0 0 78 0 158 0 END 3D PDB for HMDB0291525 (CDP-DG(18:3(6Z,9Z,12Z)/LTE4))COMPND HMDB0291525 HETATM 1 C1 UNL 1 -10.459 -3.533 2.186 1.00 0.00 C HETATM 2 C2 UNL 1 -9.319 -2.742 1.631 1.00 0.00 C HETATM 3 C3 UNL 1 -8.584 -3.455 0.524 1.00 0.00 C HETATM 4 C4 UNL 1 -7.989 -4.774 0.969 1.00 0.00 C HETATM 5 C5 UNL 1 -6.997 -4.546 2.110 1.00 0.00 C HETATM 6 C6 UNL 1 -6.428 -5.843 2.522 1.00 0.00 C HETATM 7 C7 UNL 1 -5.160 -6.174 2.500 1.00 0.00 C HETATM 8 C8 UNL 1 -4.127 -5.217 2.031 1.00 0.00 C HETATM 9 C9 UNL 1 -3.139 -4.919 3.092 1.00 0.00 C HETATM 10 C10 UNL 1 -1.861 -5.135 2.979 1.00 0.00 C HETATM 11 C11 UNL 1 -1.290 -5.692 1.790 1.00 0.00 C HETATM 12 C12 UNL 1 0.034 -5.893 1.689 1.00 0.00 C HETATM 13 C13 UNL 1 0.613 -6.472 0.456 1.00 0.00 C HETATM 14 C14 UNL 1 1.917 -6.650 0.364 1.00 0.00 C HETATM 15 C15 UNL 1 2.570 -7.243 -0.885 1.00 0.00 C HETATM 16 S1 UNL 1 1.255 -7.191 -2.178 1.00 0.00 S HETATM 17 C16 UNL 1 0.897 -5.479 -2.673 1.00 0.00 C HETATM 18 C17 UNL 1 -0.231 -5.439 -3.668 1.00 0.00 C HETATM 19 N1 UNL 1 0.032 -6.193 -4.881 1.00 0.00 N HETATM 20 C18 UNL 1 -0.651 -4.064 -3.952 1.00 0.00 C HETATM 21 O1 UNL 1 -1.030 -3.843 -5.152 1.00 0.00 O HETATM 22 O2 UNL 1 -0.686 -2.996 -3.092 1.00 0.00 O HETATM 23 C19 UNL 1 -1.142 -1.746 -3.546 1.00 0.00 C HETATM 24 C20 UNL 1 0.004 -0.777 -3.639 1.00 0.00 C HETATM 25 O3 UNL 1 0.659 -0.426 -2.502 1.00 0.00 O HETATM 26 C21 UNL 1 1.351 -1.202 -1.647 1.00 0.00 C HETATM 27 O4 UNL 1 1.454 -2.417 -1.841 1.00 0.00 O HETATM 28 C22 UNL 1 2.024 -0.616 -0.425 1.00 0.00 C HETATM 29 C23 UNL 1 0.948 -0.449 0.657 1.00 0.00 C HETATM 30 C24 UNL 1 1.592 0.150 1.884 1.00 0.00 C HETATM 31 C25 UNL 1 0.576 0.358 2.963 1.00 0.00 C HETATM 32 C26 UNL 1 -0.507 1.261 2.497 1.00 0.00 C HETATM 33 C27 UNL 1 -0.792 2.427 3.026 1.00 0.00 C HETATM 34 C28 UNL 1 -0.034 2.977 4.179 1.00 0.00 C HETATM 35 C29 UNL 1 0.591 4.251 3.727 1.00 0.00 C HETATM 36 C30 UNL 1 1.874 4.428 3.700 1.00 0.00 C HETATM 37 C31 UNL 1 2.880 3.407 4.110 1.00 0.00 C HETATM 38 C32 UNL 1 3.677 4.024 5.201 1.00 0.00 C HETATM 39 C33 UNL 1 4.975 4.176 5.098 1.00 0.00 C HETATM 40 C34 UNL 1 5.781 3.770 3.937 1.00 0.00 C HETATM 41 C35 UNL 1 6.450 5.008 3.354 1.00 0.00 C HETATM 42 C36 UNL 1 7.282 4.610 2.138 1.00 0.00 C HETATM 43 C37 UNL 1 7.929 5.855 1.569 1.00 0.00 C HETATM 44 C38 UNL 1 8.770 5.496 0.339 1.00 0.00 C HETATM 45 C39 UNL 1 -2.255 -1.221 -2.661 1.00 0.00 C HETATM 46 O5 UNL 1 -2.730 0.015 -3.074 1.00 0.00 O HETATM 47 P1 UNL 1 -3.947 0.468 -2.008 1.00 0.00 P HETATM 48 O6 UNL 1 -3.340 1.160 -0.786 1.00 0.00 O HETATM 49 O7 UNL 1 -4.796 -0.869 -1.400 1.00 0.00 O HETATM 50 O8 UNL 1 -5.054 1.533 -2.673 1.00 0.00 O HETATM 51 P2 UNL 1 -4.862 3.108 -2.086 1.00 0.00 P HETATM 52 O9 UNL 1 -5.673 4.024 -2.999 1.00 0.00 O HETATM 53 O10 UNL 1 -5.520 3.233 -0.534 1.00 0.00 O HETATM 54 O11 UNL 1 -3.231 3.577 -2.119 1.00 0.00 O HETATM 55 C40 UNL 1 -3.028 4.244 -3.305 1.00 0.00 C HETATM 56 C41 UNL 1 -1.627 4.735 -3.513 1.00 0.00 C HETATM 57 O12 UNL 1 -1.206 5.627 -2.530 1.00 0.00 O HETATM 58 C42 UNL 1 0.176 5.714 -2.728 1.00 0.00 C HETATM 59 N2 UNL 1 0.769 6.342 -1.565 1.00 0.00 N HETATM 60 C43 UNL 1 1.760 7.238 -1.718 1.00 0.00 C HETATM 61 C44 UNL 1 2.364 7.870 -0.653 1.00 0.00 C HETATM 62 C45 UNL 1 1.915 7.553 0.611 1.00 0.00 C HETATM 63 N3 UNL 1 2.516 8.189 1.752 1.00 0.00 N HETATM 64 N4 UNL 1 0.936 6.667 0.738 1.00 0.00 N HETATM 65 C46 UNL 1 0.364 6.064 -0.325 1.00 0.00 C HETATM 66 O13 UNL 1 -0.556 5.239 -0.097 1.00 0.00 O HETATM 67 C47 UNL 1 0.576 4.252 -2.856 1.00 0.00 C HETATM 68 O14 UNL 1 1.682 4.157 -3.680 1.00 0.00 O HETATM 69 C48 UNL 1 -0.632 3.581 -3.449 1.00 0.00 C HETATM 70 O15 UNL 1 -0.378 3.115 -4.725 1.00 0.00 O HETATM 71 C49 UNL 1 3.720 -6.395 -1.270 1.00 0.00 C HETATM 72 O16 UNL 1 4.514 -6.349 -0.003 1.00 0.00 O HETATM 73 C50 UNL 1 4.755 -6.896 -2.206 1.00 0.00 C HETATM 74 C51 UNL 1 4.471 -7.382 -3.554 1.00 0.00 C HETATM 75 C52 UNL 1 3.789 -8.688 -3.729 1.00 0.00 C HETATM 76 C53 UNL 1 3.533 -9.002 -5.168 1.00 0.00 C HETATM 77 O17 UNL 1 3.921 -8.148 -6.008 1.00 0.00 O HETATM 78 O18 UNL 1 2.916 -10.137 -5.613 1.00 0.00 O HETATM 79 H1 UNL 1 -11.443 -3.029 2.059 1.00 0.00 H HETATM 80 H2 UNL 1 -10.293 -3.627 3.288 1.00 0.00 H HETATM 81 H3 UNL 1 -10.574 -4.538 1.734 1.00 0.00 H HETATM 82 H4 UNL 1 -9.728 -1.809 1.181 1.00 0.00 H HETATM 83 H5 UNL 1 -8.604 -2.398 2.418 1.00 0.00 H HETATM 84 H6 UNL 1 -9.329 -3.688 -0.266 1.00 0.00 H HETATM 85 H7 UNL 1 -7.828 -2.769 0.108 1.00 0.00 H HETATM 86 H8 UNL 1 -8.809 -5.443 1.243 1.00 0.00 H HETATM 87 H9 UNL 1 -7.469 -5.205 0.090 1.00 0.00 H HETATM 88 H10 UNL 1 -7.658 -4.203 2.968 1.00 0.00 H HETATM 89 H11 UNL 1 -6.331 -3.770 1.785 1.00 0.00 H HETATM 90 H12 UNL 1 -7.132 -6.630 2.890 1.00 0.00 H HETATM 91 H13 UNL 1 -4.884 -7.180 2.838 1.00 0.00 H HETATM 92 H14 UNL 1 -3.691 -5.675 1.115 1.00 0.00 H HETATM 93 H15 UNL 1 -4.602 -4.256 1.785 1.00 0.00 H HETATM 94 H16 UNL 1 -3.555 -4.492 4.013 1.00 0.00 H HETATM 95 H17 UNL 1 -1.226 -4.881 3.814 1.00 0.00 H HETATM 96 H18 UNL 1 -1.838 -5.985 0.913 1.00 0.00 H HETATM 97 H19 UNL 1 0.649 -5.628 2.509 1.00 0.00 H HETATM 98 H20 UNL 1 -0.018 -6.762 -0.371 1.00 0.00 H HETATM 99 H21 UNL 1 2.517 -6.358 1.215 1.00 0.00 H HETATM 100 H22 UNL 1 2.818 -8.255 -0.687 1.00 0.00 H HETATM 101 H23 UNL 1 1.773 -4.993 -3.101 1.00 0.00 H HETATM 102 H24 UNL 1 0.514 -4.950 -1.766 1.00 0.00 H HETATM 103 H25 UNL 1 -1.084 -5.985 -3.152 1.00 0.00 H HETATM 104 H26 UNL 1 -0.793 -6.724 -5.228 1.00 0.00 H HETATM 105 H27 UNL 1 0.791 -6.871 -4.699 1.00 0.00 H HETATM 106 H28 UNL 1 -1.489 -1.862 -4.611 1.00 0.00 H HETATM 107 H29 UNL 1 -0.386 0.197 -4.106 1.00 0.00 H HETATM 108 H30 UNL 1 0.713 -1.141 -4.461 1.00 0.00 H HETATM 109 H31 UNL 1 2.494 0.346 -0.646 1.00 0.00 H HETATM 110 H32 UNL 1 2.728 -1.364 -0.060 1.00 0.00 H HETATM 111 H33 UNL 1 0.503 -1.405 0.930 1.00 0.00 H HETATM 112 H34 UNL 1 0.174 0.203 0.228 1.00 0.00 H HETATM 113 H35 UNL 1 2.391 -0.577 2.189 1.00 0.00 H HETATM 114 H36 UNL 1 2.140 1.105 1.648 1.00 0.00 H HETATM 115 H37 UNL 1 0.103 -0.646 3.150 1.00 0.00 H HETATM 116 H38 UNL 1 1.052 0.643 3.906 1.00 0.00 H HETATM 117 H39 UNL 1 -1.116 0.915 1.635 1.00 0.00 H HETATM 118 H40 UNL 1 -1.620 2.990 2.585 1.00 0.00 H HETATM 119 H41 UNL 1 0.569 2.311 4.743 1.00 0.00 H HETATM 120 H42 UNL 1 -0.870 3.309 4.903 1.00 0.00 H HETATM 121 H43 UNL 1 -0.041 5.081 3.400 1.00 0.00 H HETATM 122 H44 UNL 1 2.302 5.382 3.361 1.00 0.00 H HETATM 123 H45 UNL 1 3.469 3.203 3.203 1.00 0.00 H HETATM 124 H46 UNL 1 2.452 2.486 4.533 1.00 0.00 H HETATM 125 H47 UNL 1 3.135 4.345 6.094 1.00 0.00 H HETATM 126 H48 UNL 1 5.471 4.651 5.971 1.00 0.00 H HETATM 127 H49 UNL 1 5.309 3.207 3.153 1.00 0.00 H HETATM 128 H50 UNL 1 6.655 3.135 4.288 1.00 0.00 H HETATM 129 H51 UNL 1 7.151 5.434 4.101 1.00 0.00 H HETATM 130 H52 UNL 1 5.721 5.763 3.052 1.00 0.00 H HETATM 131 H53 UNL 1 6.621 4.126 1.371 1.00 0.00 H HETATM 132 H54 UNL 1 8.028 3.861 2.444 1.00 0.00 H HETATM 133 H55 UNL 1 7.172 6.610 1.296 1.00 0.00 H HETATM 134 H56 UNL 1 8.593 6.276 2.346 1.00 0.00 H HETATM 135 H57 UNL 1 9.753 5.116 0.649 1.00 0.00 H HETATM 136 H58 UNL 1 8.211 4.717 -0.244 1.00 0.00 H HETATM 137 H59 UNL 1 8.932 6.404 -0.269 1.00 0.00 H HETATM 138 H60 UNL 1 -3.112 -1.905 -2.625 1.00 0.00 H HETATM 139 H61 UNL 1 -1.808 -1.075 -1.652 1.00 0.00 H HETATM 140 H62 UNL 1 -5.509 -0.482 -0.814 1.00 0.00 H HETATM 141 H63 UNL 1 -5.085 3.965 -0.013 1.00 0.00 H HETATM 142 H64 UNL 1 -3.705 5.133 -3.404 1.00 0.00 H HETATM 143 H65 UNL 1 -3.275 3.592 -4.174 1.00 0.00 H HETATM 144 H66 UNL 1 -1.561 5.174 -4.514 1.00 0.00 H HETATM 145 H67 UNL 1 0.435 6.255 -3.643 1.00 0.00 H HETATM 146 H68 UNL 1 2.101 7.473 -2.737 1.00 0.00 H HETATM 147 H69 UNL 1 3.157 8.583 -0.823 1.00 0.00 H HETATM 148 H70 UNL 1 2.148 8.016 2.700 1.00 0.00 H HETATM 149 H71 UNL 1 3.324 8.828 1.634 1.00 0.00 H HETATM 150 H72 UNL 1 0.741 3.825 -1.847 1.00 0.00 H HETATM 151 H73 UNL 1 1.923 3.201 -3.758 1.00 0.00 H HETATM 152 H74 UNL 1 -1.077 2.803 -2.807 1.00 0.00 H HETATM 153 H75 UNL 1 -1.063 2.486 -5.043 1.00 0.00 H HETATM 154 H76 UNL 1 3.471 -5.333 -1.442 1.00 0.00 H HETATM 155 H77 UNL 1 5.368 -5.905 -0.245 1.00 0.00 H HETATM 156 H78 UNL 1 5.585 -6.092 -2.220 1.00 0.00 H HETATM 157 H79 UNL 1 5.314 -7.716 -1.622 1.00 0.00 H HETATM 158 H80 UNL 1 3.981 -6.576 -4.210 1.00 0.00 H HETATM 159 H81 UNL 1 5.484 -7.472 -4.082 1.00 0.00 H HETATM 160 H82 UNL 1 4.603 -9.500 -3.473 1.00 0.00 H HETATM 161 H83 UNL 1 3.000 -8.968 -3.060 1.00 0.00 H HETATM 162 H84 UNL 1 1.932 -10.092 -5.851 1.00 0.00 H CONECT 1 2 79 80 81 CONECT 2 3 82 83 CONECT 3 4 84 85 CONECT 4 5 86 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 12 96 CONECT 12 13 97 CONECT 13 14 14 98 CONECT 14 15 99 CONECT 15 16 71 100 CONECT 16 17 CONECT 17 18 101 102 CONECT 18 19 20 103 CONECT 19 104 105 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 45 106 CONECT 24 25 107 108 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 109 110 CONECT 29 30 111 112 CONECT 30 31 113 114 CONECT 31 32 115 116 CONECT 32 33 33 117 CONECT 33 34 118 CONECT 34 35 119 120 CONECT 35 36 36 121 CONECT 36 37 122 CONECT 37 38 123 124 CONECT 38 39 39 125 CONECT 39 40 126 CONECT 40 41 127 128 CONECT 41 42 129 130 CONECT 42 43 131 132 CONECT 43 44 133 134 CONECT 44 135 136 137 CONECT 45 46 138 139 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 49 140 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 141 CONECT 54 55 CONECT 55 56 142 143 CONECT 56 57 69 144 CONECT 57 58 CONECT 58 59 67 145 CONECT 59 60 65 CONECT 60 61 61 146 CONECT 61 62 147 CONECT 62 63 64 64 CONECT 63 148 149 CONECT 64 65 CONECT 65 66 66 CONECT 67 68 69 150 CONECT 68 151 CONECT 69 70 152 CONECT 70 153 CONECT 71 72 73 154 CONECT 72 155 CONECT 73 74 156 157 CONECT 74 75 158 159 CONECT 75 76 160 161 CONECT 76 77 77 78 CONECT 78 162 END SMILES for HMDB0291525 (CDP-DG(18:3(6Z,9Z,12Z)/LTE4))CCCCC\C=C/C\C=C/C\C=C/CCCCC(=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)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O INCHI for HMDB0291525 (CDP-DG(18:3(6Z,9Z,12Z)/LTE4))InChI=1S/C53H84N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-48(61)70-37-41(38-71-76(66,67)75-77(68,69)72-39-44-49(62)50(63)51(74-44)57-36-35-46(55)56-53(57)65)73-52(64)42(54)40-78-45(43(58)31-30-33-47(59)60)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,20-24,26,28,32,35-36,41-45,49-51,58,62-63H,3-10,15-16,19,25,27,29-31,33-34,37-40,54H2,1-2H3,(H,59,60)(H,66,67)(H,68,69)(H2,55,56,65)/b13-11-,14-12-,18-17-,22-20-,23-21-,26-24+,32-28+/t41-,42+,43+,44-,45-,49-,50-,51-/m1/s1 3D Structure for HMDB0291525 (CDP-DG(18:3(6Z,9Z,12Z)/LTE4)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H84N4O18P2S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1159.27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1158.497657051 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[({[(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)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl]oxy}-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)-1-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl]oxy}-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/CCCCC(=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)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H84N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-48(61)70-37-41(38-71-76(66,67)75-77(68,69)72-39-44-49(62)50(63)51(74-44)57-36-35-46(55)56-53(57)65)73-52(64)42(54)40-78-45(43(58)31-30-33-47(59)60)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,20-24,26,28,32,35-36,41-45,49-51,58,62-63H,3-10,15-16,19,25,27,29-31,33-34,37-40,54H2,1-2H3,(H,59,60)(H,66,67)(H,68,69)(H2,55,56,65)/b13-11-,14-12-,18-17-,22-20-,23-21-,26-24+,32-28+/t41-,42+,43+,44-,45-,49-,50-,51-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CXQGLWBSKUCTJS-ARGRAONZSA-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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