Showing metabocard for CDP-DG(LTE4/18:1(11Z)) (HMDB0291110)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-16 21:23:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:07:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0291110 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDP-DG(LTE4/18:1(11Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDP-DG(LTE4/18:1(11Z)) 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(LTE4/18:1(11Z)), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of 11Z-octadecenoyl 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 HMDB0291110 (CDP-DG(LTE4/18:1(11Z)))
Mrv1652309162123232D
78 79 0 0 1 0 999 V2000
4.5858 0.7123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2503 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4298 1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 2.9733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3996 2.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7352 2.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2436 3.7270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4366 3.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 4.7190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6359 5.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 5.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 6.3690 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.5089 5.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3339 7.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 6.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 7.6065 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 7.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0320 7.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 8.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 8.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 9.6690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2220 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2632 9.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9777 10.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1660 10.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3654 9.6690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3654 8.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 10.9065 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3654 11.3190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3654 12.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 12.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 13.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7943 13.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7943 14.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5088 15.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2233 14.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9377 15.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6522 14.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6522 13.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3667 13.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3667 12.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0812 12.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0812 11.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 10.9065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9365 11.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 8.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 8.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4015 8.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 7.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 10.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 8.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0648 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7793 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2083 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6372 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6372 8.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 8.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0661 8.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0661 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 10.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6372 11.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6372 12.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 12.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1041 5.0546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2756 5.8616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 4.4415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4766 4.5277 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 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 6 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 1 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 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
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 HMDB0291110 (CDP-DG(LTE4/18:1(11Z)))HMDB0291110
RDKit 3D
CDP-DG(LTE4/18:1(11Z))
166167 0 0 0 0 0 0 0 0999 V2000
-8.2275 0.2221 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1870 -0.4360 3.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4029 -1.5509 2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1056 -2.7698 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0808 -2.6246 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3209 -2.1800 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3038 -2.8329 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9989 -4.0338 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4145 -5.3093 -2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1759 -5.6100 -2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 -4.7181 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8254 -5.1578 -2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -4.3567 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 -4.8478 -1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 -4.2432 -1.7843 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2178 -2.6768 -0.9513 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 -2.8003 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4416 -1.5308 1.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9805 -0.3972 0.7647 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -1.4491 1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 -2.3755 2.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7509 -0.3837 1.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1733 -0.3512 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 0.9210 0.8849 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2188 1.0253 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7739 -0.1096 0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4699 -0.0957 0.6242 P 0 0 0 0 0 5 0 0 0 0 0 0
7.8614 0.5771 1.9436 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1294 -1.6326 0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0782 0.8627 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2940 0.0808 -1.5023 P 0 0 0 0 0 5 0 0 0 0 0 0
10.2336 1.1475 -2.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1298 -1.0272 -0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5633 -0.6402 -2.8172 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3768 -0.7477 -3.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5838 -1.4168 -5.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4408 -0.6512 -5.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9845 -1.2965 -6.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8489 -0.6742 -7.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7278 -1.3741 -7.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 -0.8174 -7.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6188 0.5405 -8.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 1.1630 -8.8657 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7596 1.2055 -7.9903 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8324 0.6232 -7.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8432 1.3643 -7.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2017 -1.3561 -7.3647 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1489 -2.4274 -8.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3314 -1.4840 -6.3424 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8745 -2.7702 -6.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0737 2.0521 1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4593 3.0227 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4953 2.8637 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7854 4.2025 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 3.8962 2.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6688 5.1198 3.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 4.7988 4.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 5.9613 5.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1059 5.7003 6.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 4.5300 6.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7445 4.1855 7.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 2.9529 7.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 1.7897 7.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9333 1.1799 6.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8498 1.5713 4.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 1.8716 3.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 2.2934 2.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 3.5552 2.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2204 4.0044 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2034 3.0125 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 -5.2412 -1.0744 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8421 -6.3745 -1.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 -4.6775 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8814 -4.2405 -1.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2047 -3.7016 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0550 -3.2416 -2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6406 -3.3254 -3.8131 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3103 -2.7148 -2.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9914 0.1825 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2618 -0.1190 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1930 1.3425 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4172 0.3748 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6094 -0.7178 4.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6487 -1.8455 3.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8320 -1.1451 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3579 -3.5424 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6072 -3.2546 2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8950 -1.9736 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4829 -3.6867 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7273 -1.2550 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7117 -2.3201 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8263 -4.2193 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7612 -3.8276 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1684 -6.1505 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9631 -6.6762 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1397 -3.7045 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7080 -6.1885 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 -3.3229 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 -5.9186 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9476 -2.8131 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5340 -3.7122 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9762 -1.5849 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 -0.6187 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3423 -0.0992 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6541 -1.2406 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 -0.3620 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5421 0.9566 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5181 1.0966 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5391 1.8907 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4295 -1.9878 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9849 -1.9488 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7932 0.2170 -4.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2249 -1.4155 -3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3274 -2.4422 -4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7464 -2.3402 -6.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 -2.4257 -7.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -1.3651 -8.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 2.1334 -8.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 0.6468 -9.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3877 -0.4139 -7.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2153 -2.7430 -8.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0859 -0.6955 -6.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1550 -3.4253 -6.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 4.4331 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 5.0991 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7548 2.9943 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3166 3.7988 3.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4466 5.9153 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1559 5.4698 2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 4.6875 5.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3632 3.8700 4.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 6.9049 5.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4537 6.1148 4.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 5.4857 7.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 6.5757 6.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 3.6263 6.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7827 4.7088 5.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 5.0089 8.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 3.8927 8.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0538 2.7196 8.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4839 3.2058 6.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 1.4226 7.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 0.3010 5.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 0.6618 4.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5620 2.3568 5.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2187 2.6300 3.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 0.9339 3.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9307 2.5529 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 1.4755 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8354 4.3899 3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 3.4136 3.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4953 4.2269 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7581 4.9449 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0276 2.7962 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 2.0254 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2513 3.4314 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 -5.5065 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0963 -7.1677 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 -5.4794 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 -3.8519 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 -3.4564 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0757 -5.0875 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7145 -4.4981 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 -2.8428 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3172 -1.8788 -1.8070 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 1 0
27 28 2 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
31 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 2 0
38 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
24 51 1 0
51 52 1 0
52 53 2 0
52 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 1 0
61 62 1 0
62 63 1 0
63 64 2 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
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
49 36 1 0
45 39 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 6
17101 1 0
17102 1 0
18103 1 1
19104 1 0
19105 1 0
23106 1 0
23107 1 0
24108 1 6
25109 1 0
25110 1 0
29111 1 0
33112 1 0
35113 1 0
35114 1 0
36115 1 1
38116 1 1
40117 1 0
41118 1 0
43119 1 0
43120 1 0
47121 1 6
48122 1 0
49123 1 1
50124 1 0
54125 1 0
54126 1 0
55127 1 0
55128 1 0
56129 1 0
56130 1 0
57131 1 0
57132 1 0
58133 1 0
58134 1 0
59135 1 0
59136 1 0
60137 1 0
60138 1 0
61139 1 0
61140 1 0
62141 1 0
62142 1 0
63143 1 0
64144 1 0
65145 1 0
65146 1 0
66147 1 0
66148 1 0
67149 1 0
67150 1 0
68151 1 0
68152 1 0
69153 1 0
69154 1 0
70155 1 0
70156 1 0
70157 1 0
71158 1 1
72159 1 0
73160 1 0
73161 1 0
74162 1 0
74163 1 0
75164 1 0
75165 1 0
78166 1 0
M END
3D SDF for HMDB0291110 (CDP-DG(LTE4/18:1(11Z)))
Mrv1652309162123232D
78 79 0 0 1 0 999 V2000
4.5858 0.7123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2503 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4298 1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 2.9733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3996 2.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7352 2.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2436 3.7270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4366 3.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 4.7190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6359 5.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 5.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 6.3690 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.5089 5.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3339 7.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 6.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 7.6065 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 7.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0320 7.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 8.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 8.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 9.6690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2220 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2632 9.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9777 10.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1660 10.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3654 9.6690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3654 8.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 10.9065 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3654 11.3190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3654 12.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 12.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 13.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7943 13.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7943 14.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5088 15.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2233 14.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9377 15.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6522 14.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6522 13.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3667 13.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3667 12.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0812 12.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0812 11.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 10.9065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9365 11.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 8.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 8.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4015 8.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 7.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 10.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 8.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0648 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7793 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2083 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6372 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6372 8.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 8.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0661 8.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0661 9.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 10.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 10.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6372 11.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6372 12.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 12.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1041 5.0546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2756 5.8616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 4.4415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4766 4.5277 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 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 6 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 1 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 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
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>
HMDB0291110
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C53H88N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-48(61)73-41(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)37-70-52(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/h12-15,20,22,24,26,28,32,35-36,41-45,49-51,58,62-63H,3-11,16-19,21,23,25,27,29-31,33-34,37-40,54H2,1-2H3,(H,59,60)(H,66,67)(H,68,69)(H2,55,56,65)/b14-12-,15-13-,22-20-,26-24+,32-28+/t41-,42+,43+,44-,45-,49-,50-,51-/m1/s1
> <INCHI_KEY>
DBOXVZKNIAFCEU-JTRYQXAHSA-N
> <FORMULA>
C53H88N4O18P2S
> <MOLECULAR_WEIGHT>
1163.3
> <EXACT_MASS>
1162.52895718
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
122.96768515619017
> <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-[(11Z)-octadec-11-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
3.44
> <JCHEM_LOGP>
6.954499139326584
> <ALOGPS_LOGS>
-5.47
> <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>
301.0652
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.99e-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-[(11Z)-octadec-11-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0291110 (CDP-DG(LTE4/18:1(11Z)))HMDB0291110
RDKit 3D
CDP-DG(LTE4/18:1(11Z))
166167 0 0 0 0 0 0 0 0999 V2000
-8.2275 0.2221 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1870 -0.4360 3.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4029 -1.5509 2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1056 -2.7698 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0808 -2.6246 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3209 -2.1800 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3038 -2.8329 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9989 -4.0338 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4145 -5.3093 -2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1759 -5.6100 -2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 -4.7181 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8254 -5.1578 -2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -4.3567 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 -4.8478 -1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 -4.2432 -1.7843 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2178 -2.6768 -0.9513 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 -2.8003 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4416 -1.5308 1.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9805 -0.3972 0.7647 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -1.4491 1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 -2.3755 2.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7509 -0.3837 1.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1733 -0.3512 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 0.9210 0.8849 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2188 1.0253 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7739 -0.1096 0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4699 -0.0957 0.6242 P 0 0 0 0 0 5 0 0 0 0 0 0
7.8614 0.5771 1.9436 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1294 -1.6326 0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0782 0.8627 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2940 0.0808 -1.5023 P 0 0 0 0 0 5 0 0 0 0 0 0
10.2336 1.1475 -2.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1298 -1.0272 -0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5633 -0.6402 -2.8172 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3768 -0.7477 -3.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5838 -1.4168 -5.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4408 -0.6512 -5.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9845 -1.2965 -6.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8489 -0.6742 -7.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7278 -1.3741 -7.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 -0.8174 -7.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6188 0.5405 -8.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 1.1630 -8.8657 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7596 1.2055 -7.9903 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8324 0.6232 -7.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8432 1.3643 -7.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2017 -1.3561 -7.3647 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1489 -2.4274 -8.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3314 -1.4840 -6.3424 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8745 -2.7702 -6.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0737 2.0521 1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4593 3.0227 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4953 2.8637 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7854 4.2025 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 3.8962 2.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6688 5.1198 3.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 4.7988 4.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 5.9613 5.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1059 5.7003 6.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 4.5300 6.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7445 4.1855 7.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 2.9529 7.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 1.7897 7.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9333 1.1799 6.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8498 1.5713 4.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 1.8716 3.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 2.2934 2.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 3.5552 2.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2204 4.0044 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2034 3.0125 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 -5.2412 -1.0744 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8421 -6.3745 -1.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 -4.6775 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8814 -4.2405 -1.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2047 -3.7016 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0550 -3.2416 -2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6406 -3.3254 -3.8131 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3103 -2.7148 -2.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9914 0.1825 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2618 -0.1190 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1930 1.3425 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4172 0.3748 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6094 -0.7178 4.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6487 -1.8455 3.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8320 -1.1451 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3579 -3.5424 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6072 -3.2546 2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8950 -1.9736 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4829 -3.6867 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7273 -1.2550 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7117 -2.3201 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8263 -4.2193 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7612 -3.8276 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1684 -6.1505 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9631 -6.6762 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1397 -3.7045 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7080 -6.1885 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 -3.3229 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 -5.9186 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 -4.1616 -2.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 -2.8131 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5340 -3.7122 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9762 -1.5849 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 -0.6187 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3423 -0.0992 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6541 -1.2406 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 -0.3620 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5421 0.9566 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5181 1.0966 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5391 1.8907 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4295 -1.9878 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9849 -1.9488 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7932 0.2170 -4.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2249 -1.4155 -3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3274 -2.4422 -4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7464 -2.3402 -6.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 -2.4257 -7.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -1.3651 -8.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 2.1334 -8.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 0.6468 -9.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3877 -0.4139 -7.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2153 -2.7430 -8.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0859 -0.6955 -6.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1550 -3.4253 -6.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 4.4331 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 5.0991 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7548 2.9943 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3166 3.7988 3.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4466 5.9153 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1559 5.4698 2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 4.6875 5.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3632 3.8700 4.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 6.9049 5.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4537 6.1148 4.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 5.4857 7.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 6.5757 6.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 3.6263 6.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7827 4.7088 5.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 5.0089 8.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 3.8927 8.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0538 2.7196 8.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4839 3.2058 6.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 1.4226 7.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 0.3010 5.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 0.6618 4.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5620 2.3568 5.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2187 2.6300 3.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 0.9339 3.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9307 2.5529 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 1.4755 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8354 4.3899 3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 3.4136 3.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4953 4.2269 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7581 4.9449 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0276 2.7962 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 2.0254 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2513 3.4314 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 -5.5065 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0963 -7.1677 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 -5.4794 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 -3.8519 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 -3.4564 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0757 -5.0875 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7145 -4.4981 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 -2.8428 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3172 -1.8788 -1.8070 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 1 0
27 28 2 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
31 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 2 0
38 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
24 51 1 0
51 52 1 0
52 53 2 0
52 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 1 0
61 62 1 0
62 63 1 0
63 64 2 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
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
49 36 1 0
45 39 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 6
17101 1 0
17102 1 0
18103 1 1
19104 1 0
19105 1 0
23106 1 0
23107 1 0
24108 1 6
25109 1 0
25110 1 0
29111 1 0
33112 1 0
35113 1 0
35114 1 0
36115 1 1
38116 1 1
40117 1 0
41118 1 0
43119 1 0
43120 1 0
47121 1 6
48122 1 0
49123 1 1
50124 1 0
54125 1 0
54126 1 0
55127 1 0
55128 1 0
56129 1 0
56130 1 0
57131 1 0
57132 1 0
58133 1 0
58134 1 0
59135 1 0
59136 1 0
60137 1 0
60138 1 0
61139 1 0
61140 1 0
62141 1 0
62142 1 0
63143 1 0
64144 1 0
65145 1 0
65146 1 0
66147 1 0
66148 1 0
67149 1 0
67150 1 0
68151 1 0
68152 1 0
69153 1 0
69154 1 0
70155 1 0
70156 1 0
70157 1 0
71158 1 1
72159 1 0
73160 1 0
73161 1 0
74162 1 0
74163 1 0
75164 1 0
75165 1 0
78166 1 0
M END
PDB for HMDB0291110 (CDP-DG(LTE4/18:1(11Z)))HEADER PROTEIN 16-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-SEP-21 0 HETATM 1 N UNK 0 8.560 1.330 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 7.934 2.737 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 6.402 2.897 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 5.776 4.304 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 4.244 4.465 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 6.681 5.550 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 8.213 5.389 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.839 3.982 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.055 6.957 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 4.548 7.277 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 4.387 8.809 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.054 9.579 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 3.054 11.119 0.000 0.00 0.00 O+0 HETATM 14 P UNK 0 1.720 11.889 0.000 0.00 0.00 P+0 HETATM 15 O UNK 0 0.950 10.555 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 2.490 13.223 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 0.386 12.659 0.000 0.00 0.00 O+0 HETATM 18 P UNK 0 0.386 14.199 0.000 0.00 0.00 P+0 HETATM 19 O UNK 0 -1.154 14.199 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 1.926 14.199 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 0.386 15.739 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.947 16.509 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.947 18.049 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.281 18.819 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.225 18.283 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.558 19.053 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.043 20.065 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -6.282 18.049 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 -6.282 16.509 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 -7.616 18.819 0.000 0.00 0.00 C+0 HETATM 31 S UNK 0 -7.616 20.359 0.000 0.00 0.00 S+0 HETATM 32 C UNK 0 -6.282 21.129 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.282 22.669 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.616 23.439 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.616 24.979 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.949 25.749 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.949 27.289 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -10.283 28.059 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -11.617 27.289 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -12.950 28.059 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -14.284 27.289 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -14.284 25.749 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -15.618 24.979 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -15.618 23.439 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -16.951 22.669 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -16.951 21.129 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.948 20.359 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.615 21.129 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.948 18.819 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.615 18.049 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.615 16.509 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.281 15.739 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.749 15.578 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -2.281 14.199 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 0.386 18.819 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 1.720 18.049 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 1.720 16.509 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 3.054 18.819 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 4.387 18.049 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 5.721 18.819 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 7.055 18.049 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 8.388 18.819 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 9.722 18.049 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 11.056 18.819 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 12.389 18.049 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 12.389 16.509 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 13.723 15.739 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 15.057 16.509 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 15.057 18.049 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 13.723 18.819 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 13.723 20.359 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 12.389 21.129 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 12.389 22.669 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 11.056 23.439 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 5.794 9.435 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 6.114 10.942 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 6.825 8.291 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 8.356 8.452 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 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 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 HMDB0291110 (CDP-DG(LTE4/18:1(11Z)))COMPND HMDB0291110 HETATM 1 C1 UNL 1 -8.228 0.222 2.292 1.00 0.00 C HETATM 2 C2 UNL 1 -7.187 -0.436 3.111 1.00 0.00 C HETATM 3 C3 UNL 1 -6.403 -1.551 2.527 1.00 0.00 C HETATM 4 C4 UNL 1 -7.106 -2.770 2.089 1.00 0.00 C HETATM 5 C5 UNL 1 -8.081 -2.625 0.945 1.00 0.00 C HETATM 6 C6 UNL 1 -7.321 -2.180 -0.247 1.00 0.00 C HETATM 7 C7 UNL 1 -7.304 -2.833 -1.412 1.00 0.00 C HETATM 8 C8 UNL 1 -7.999 -4.034 -1.702 1.00 0.00 C HETATM 9 C9 UNL 1 -7.415 -5.309 -2.054 1.00 0.00 C HETATM 10 C10 UNL 1 -6.176 -5.610 -2.138 1.00 0.00 C HETATM 11 C11 UNL 1 -5.079 -4.718 -1.887 1.00 0.00 C HETATM 12 C12 UNL 1 -3.825 -5.158 -2.023 1.00 0.00 C HETATM 13 C13 UNL 1 -2.637 -4.357 -1.800 1.00 0.00 C HETATM 14 C14 UNL 1 -1.443 -4.848 -1.950 1.00 0.00 C HETATM 15 C15 UNL 1 -0.133 -4.243 -1.784 1.00 0.00 C HETATM 16 S1 UNL 1 -0.218 -2.677 -0.951 1.00 0.00 S HETATM 17 C16 UNL 1 -0.839 -2.800 0.711 1.00 0.00 C HETATM 18 C17 UNL 1 -0.442 -1.531 1.457 1.00 0.00 C HETATM 19 N1 UNL 1 -0.980 -0.397 0.765 1.00 0.00 N HETATM 20 C18 UNL 1 1.007 -1.449 1.658 1.00 0.00 C HETATM 21 O1 UNL 1 1.645 -2.375 2.256 1.00 0.00 O HETATM 22 O2 UNL 1 1.751 -0.384 1.223 1.00 0.00 O HETATM 23 C19 UNL 1 3.173 -0.351 1.454 1.00 0.00 C HETATM 24 C20 UNL 1 3.704 0.921 0.885 1.00 0.00 C HETATM 25 C21 UNL 1 5.219 1.025 1.063 1.00 0.00 C HETATM 26 O3 UNL 1 5.774 -0.110 0.480 1.00 0.00 O HETATM 27 P1 UNL 1 7.470 -0.096 0.624 1.00 0.00 P HETATM 28 O4 UNL 1 7.861 0.577 1.944 1.00 0.00 O HETATM 29 O5 UNL 1 8.129 -1.633 0.541 1.00 0.00 O HETATM 30 O6 UNL 1 8.078 0.863 -0.612 1.00 0.00 O HETATM 31 P2 UNL 1 9.294 0.081 -1.502 1.00 0.00 P HETATM 32 O7 UNL 1 10.234 1.148 -2.011 1.00 0.00 O HETATM 33 O8 UNL 1 10.130 -1.027 -0.518 1.00 0.00 O HETATM 34 O9 UNL 1 8.563 -0.640 -2.817 1.00 0.00 O HETATM 35 C22 UNL 1 9.377 -0.748 -3.940 1.00 0.00 C HETATM 36 C23 UNL 1 8.584 -1.417 -5.046 1.00 0.00 C HETATM 37 O10 UNL 1 7.441 -0.651 -5.356 1.00 0.00 O HETATM 38 C24 UNL 1 6.984 -1.296 -6.481 1.00 0.00 C HETATM 39 N2 UNL 1 5.849 -0.674 -7.085 1.00 0.00 N HETATM 40 C25 UNL 1 4.728 -1.374 -7.346 1.00 0.00 C HETATM 41 C26 UNL 1 3.607 -0.817 -7.927 1.00 0.00 C HETATM 42 C27 UNL 1 3.619 0.541 -8.268 1.00 0.00 C HETATM 43 N3 UNL 1 2.502 1.163 -8.866 1.00 0.00 N HETATM 44 N4 UNL 1 4.760 1.205 -7.990 1.00 0.00 N HETATM 45 C28 UNL 1 5.832 0.623 -7.421 1.00 0.00 C HETATM 46 O11 UNL 1 6.843 1.364 -7.213 1.00 0.00 O HETATM 47 C29 UNL 1 8.202 -1.356 -7.365 1.00 0.00 C HETATM 48 O12 UNL 1 8.149 -2.427 -8.229 1.00 0.00 O HETATM 49 C30 UNL 1 9.331 -1.484 -6.342 1.00 0.00 C HETATM 50 O13 UNL 1 9.875 -2.770 -6.535 1.00 0.00 O HETATM 51 O14 UNL 1 3.074 2.052 1.461 1.00 0.00 O HETATM 52 C31 UNL 1 2.459 3.023 0.674 1.00 0.00 C HETATM 53 O15 UNL 1 2.495 2.864 -0.567 1.00 0.00 O HETATM 54 C32 UNL 1 1.785 4.202 1.274 1.00 0.00 C HETATM 55 C33 UNL 1 1.371 3.896 2.713 1.00 0.00 C HETATM 56 C34 UNL 1 0.669 5.120 3.258 1.00 0.00 C HETATM 57 C35 UNL 1 0.199 4.799 4.678 1.00 0.00 C HETATM 58 C36 UNL 1 -0.551 5.961 5.261 1.00 0.00 C HETATM 59 C37 UNL 1 -1.106 5.700 6.638 1.00 0.00 C HETATM 60 C38 UNL 1 -2.028 4.530 6.537 1.00 0.00 C HETATM 61 C39 UNL 1 -2.744 4.185 7.830 1.00 0.00 C HETATM 62 C40 UNL 1 -3.627 2.953 7.547 1.00 0.00 C HETATM 63 C41 UNL 1 -2.831 1.790 7.174 1.00 0.00 C HETATM 64 C42 UNL 1 -2.933 1.180 6.031 1.00 0.00 C HETATM 65 C43 UNL 1 -3.850 1.571 4.965 1.00 0.00 C HETATM 66 C44 UNL 1 -2.983 1.872 3.749 1.00 0.00 C HETATM 67 C45 UNL 1 -3.717 2.293 2.534 1.00 0.00 C HETATM 68 C46 UNL 1 -4.499 3.555 2.754 1.00 0.00 C HETATM 69 C47 UNL 1 -5.220 4.004 1.497 1.00 0.00 C HETATM 70 C48 UNL 1 -6.203 3.013 0.968 1.00 0.00 C HETATM 71 C49 UNL 1 0.765 -5.241 -1.074 1.00 0.00 C HETATM 72 O16 UNL 1 0.842 -6.375 -1.856 1.00 0.00 O HETATM 73 C50 UNL 1 2.117 -4.678 -0.764 1.00 0.00 C HETATM 74 C51 UNL 1 2.881 -4.241 -1.987 1.00 0.00 C HETATM 75 C52 UNL 1 4.205 -3.702 -1.530 1.00 0.00 C HETATM 76 C53 UNL 1 5.055 -3.242 -2.641 1.00 0.00 C HETATM 77 O17 UNL 1 4.641 -3.325 -3.813 1.00 0.00 O HETATM 78 O18 UNL 1 6.310 -2.715 -2.415 1.00 0.00 O HETATM 79 H1 UNL 1 -7.991 0.183 1.227 1.00 0.00 H HETATM 80 H2 UNL 1 -9.262 -0.119 2.531 1.00 0.00 H HETATM 81 H3 UNL 1 -8.193 1.342 2.545 1.00 0.00 H HETATM 82 H4 UNL 1 -6.417 0.375 3.355 1.00 0.00 H HETATM 83 H5 UNL 1 -7.609 -0.718 4.122 1.00 0.00 H HETATM 84 H6 UNL 1 -5.649 -1.846 3.328 1.00 0.00 H HETATM 85 H7 UNL 1 -5.832 -1.145 1.648 1.00 0.00 H HETATM 86 H8 UNL 1 -6.358 -3.542 1.731 1.00 0.00 H HETATM 87 H9 UNL 1 -7.607 -3.255 2.963 1.00 0.00 H HETATM 88 H10 UNL 1 -8.895 -1.974 1.243 1.00 0.00 H HETATM 89 H11 UNL 1 -8.483 -3.687 0.824 1.00 0.00 H HETATM 90 H12 UNL 1 -6.727 -1.255 -0.177 1.00 0.00 H HETATM 91 H13 UNL 1 -6.712 -2.320 -2.207 1.00 0.00 H HETATM 92 H14 UNL 1 -8.826 -4.219 -0.914 1.00 0.00 H HETATM 93 H15 UNL 1 -8.761 -3.828 -2.603 1.00 0.00 H HETATM 94 H16 UNL 1 -8.168 -6.151 -2.288 1.00 0.00 H HETATM 95 H17 UNL 1 -5.963 -6.676 -2.432 1.00 0.00 H HETATM 96 H18 UNL 1 -5.140 -3.704 -1.574 1.00 0.00 H HETATM 97 H19 UNL 1 -3.708 -6.188 -2.321 1.00 0.00 H HETATM 98 H20 UNL 1 -2.710 -3.323 -1.507 1.00 0.00 H HETATM 99 H21 UNL 1 -1.426 -5.919 -2.263 1.00 0.00 H HETATM 100 H22 UNL 1 0.310 -4.162 -2.816 1.00 0.00 H HETATM 101 H23 UNL 1 -1.948 -2.813 0.698 1.00 0.00 H HETATM 102 H24 UNL 1 -0.534 -3.712 1.253 1.00 0.00 H HETATM 103 H25 UNL 1 -0.976 -1.585 2.456 1.00 0.00 H HETATM 104 H26 UNL 1 -1.942 -0.619 0.407 1.00 0.00 H HETATM 105 H27 UNL 1 -0.342 -0.099 -0.023 1.00 0.00 H HETATM 106 H28 UNL 1 3.654 -1.241 1.046 1.00 0.00 H HETATM 107 H29 UNL 1 3.259 -0.362 2.570 1.00 0.00 H HETATM 108 H30 UNL 1 3.542 0.957 -0.201 1.00 0.00 H HETATM 109 H31 UNL 1 5.518 1.097 2.112 1.00 0.00 H HETATM 110 H32 UNL 1 5.539 1.891 0.441 1.00 0.00 H HETATM 111 H33 UNL 1 8.430 -1.988 1.430 1.00 0.00 H HETATM 112 H34 UNL 1 9.985 -1.949 -0.844 1.00 0.00 H HETATM 113 H35 UNL 1 9.793 0.217 -4.255 1.00 0.00 H HETATM 114 H36 UNL 1 10.225 -1.415 -3.636 1.00 0.00 H HETATM 115 H37 UNL 1 8.327 -2.442 -4.733 1.00 0.00 H HETATM 116 H38 UNL 1 6.746 -2.340 -6.190 1.00 0.00 H HETATM 117 H39 UNL 1 4.718 -2.426 -7.082 1.00 0.00 H HETATM 118 H40 UNL 1 2.701 -1.365 -8.143 1.00 0.00 H HETATM 119 H41 UNL 1 2.264 2.133 -8.613 1.00 0.00 H HETATM 120 H42 UNL 1 1.932 0.647 -9.550 1.00 0.00 H HETATM 121 H43 UNL 1 8.388 -0.414 -7.914 1.00 0.00 H HETATM 122 H44 UNL 1 7.215 -2.743 -8.255 1.00 0.00 H HETATM 123 H45 UNL 1 10.086 -0.695 -6.464 1.00 0.00 H HETATM 124 H46 UNL 1 9.155 -3.425 -6.446 1.00 0.00 H HETATM 125 H47 UNL 1 0.842 4.433 0.728 1.00 0.00 H HETATM 126 H48 UNL 1 2.409 5.099 1.265 1.00 0.00 H HETATM 127 H49 UNL 1 0.755 2.994 2.762 1.00 0.00 H HETATM 128 H50 UNL 1 2.317 3.799 3.309 1.00 0.00 H HETATM 129 H51 UNL 1 1.447 5.915 3.360 1.00 0.00 H HETATM 130 H52 UNL 1 -0.156 5.470 2.616 1.00 0.00 H HETATM 131 H53 UNL 1 1.140 4.688 5.290 1.00 0.00 H HETATM 132 H54 UNL 1 -0.363 3.870 4.670 1.00 0.00 H HETATM 133 H55 UNL 1 0.041 6.905 5.223 1.00 0.00 H HETATM 134 H56 UNL 1 -1.454 6.115 4.598 1.00 0.00 H HETATM 135 H57 UNL 1 -0.284 5.486 7.376 1.00 0.00 H HETATM 136 H58 UNL 1 -1.673 6.576 6.964 1.00 0.00 H HETATM 137 H59 UNL 1 -1.397 3.626 6.324 1.00 0.00 H HETATM 138 H60 UNL 1 -2.783 4.709 5.764 1.00 0.00 H HETATM 139 H61 UNL 1 -3.358 5.009 8.211 1.00 0.00 H HETATM 140 H62 UNL 1 -1.966 3.893 8.563 1.00 0.00 H HETATM 141 H63 UNL 1 -4.054 2.720 8.574 1.00 0.00 H HETATM 142 H64 UNL 1 -4.484 3.206 6.939 1.00 0.00 H HETATM 143 H65 UNL 1 -2.098 1.423 7.939 1.00 0.00 H HETATM 144 H66 UNL 1 -2.299 0.301 5.816 1.00 0.00 H HETATM 145 H67 UNL 1 -4.457 0.662 4.660 1.00 0.00 H HETATM 146 H68 UNL 1 -4.562 2.357 5.162 1.00 0.00 H HETATM 147 H69 UNL 1 -2.219 2.630 3.971 1.00 0.00 H HETATM 148 H70 UNL 1 -2.429 0.934 3.500 1.00 0.00 H HETATM 149 H71 UNL 1 -2.931 2.553 1.763 1.00 0.00 H HETATM 150 H72 UNL 1 -4.340 1.475 2.103 1.00 0.00 H HETATM 151 H73 UNL 1 -3.835 4.390 3.057 1.00 0.00 H HETATM 152 H74 UNL 1 -5.244 3.414 3.575 1.00 0.00 H HETATM 153 H75 UNL 1 -4.495 4.227 0.685 1.00 0.00 H HETATM 154 H76 UNL 1 -5.758 4.945 1.723 1.00 0.00 H HETATM 155 H77 UNL 1 -6.028 2.796 -0.127 1.00 0.00 H HETATM 156 H78 UNL 1 -6.163 2.025 1.457 1.00 0.00 H HETATM 157 H79 UNL 1 -7.251 3.431 0.986 1.00 0.00 H HETATM 158 H80 UNL 1 0.268 -5.506 -0.123 1.00 0.00 H HETATM 159 H81 UNL 1 1.096 -7.168 -1.286 1.00 0.00 H HETATM 160 H82 UNL 1 2.708 -5.479 -0.275 1.00 0.00 H HETATM 161 H83 UNL 1 2.041 -3.852 -0.030 1.00 0.00 H HETATM 162 H84 UNL 1 2.387 -3.456 -2.572 1.00 0.00 H HETATM 163 H85 UNL 1 3.076 -5.087 -2.676 1.00 0.00 H HETATM 164 H86 UNL 1 4.715 -4.498 -0.931 1.00 0.00 H HETATM 165 H87 UNL 1 4.055 -2.843 -0.843 1.00 0.00 H HETATM 166 H88 UNL 1 6.317 -1.879 -1.807 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 24 106 107 CONECT 24 25 51 108 CONECT 25 26 109 110 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 111 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 112 CONECT 34 35 CONECT 35 36 113 114 CONECT 36 37 49 115 CONECT 37 38 CONECT 38 39 47 116 CONECT 39 40 45 CONECT 40 41 41 117 CONECT 41 42 118 CONECT 42 43 44 44 CONECT 43 119 120 CONECT 44 45 CONECT 45 46 46 CONECT 47 48 49 121 CONECT 48 122 CONECT 49 50 123 CONECT 50 124 CONECT 51 52 CONECT 52 53 53 54 CONECT 54 55 125 126 CONECT 55 56 127 128 CONECT 56 57 129 130 CONECT 57 58 131 132 CONECT 58 59 133 134 CONECT 59 60 135 136 CONECT 60 61 137 138 CONECT 61 62 139 140 CONECT 62 63 141 142 CONECT 63 64 64 143 CONECT 64 65 144 CONECT 65 66 145 146 CONECT 66 67 147 148 CONECT 67 68 149 150 CONECT 68 69 151 152 CONECT 69 70 153 154 CONECT 70 155 156 157 CONECT 71 72 73 158 CONECT 72 159 CONECT 73 74 160 161 CONECT 74 75 162 163 CONECT 75 76 164 165 CONECT 76 77 77 78 CONECT 78 166 END SMILES for HMDB0291110 (CDP-DG(LTE4/18:1(11Z)))CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O INCHI for HMDB0291110 (CDP-DG(LTE4/18:1(11Z)))InChI=1S/C53H88N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-48(61)73-41(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)37-70-52(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/h12-15,20,22,24,26,28,32,35-36,41-45,49-51,58,62-63H,3-11,16-19,21,23,25,27,29-31,33-34,37-40,54H2,1-2H3,(H,59,60)(H,66,67)(H,68,69)(H2,55,56,65)/b14-12-,15-13-,22-20-,26-24+,32-28+/t41-,42+,43+,44-,45-,49-,50-,51-/m1/s1 3D Structure for HMDB0291110 (CDP-DG(LTE4/18:1(11Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H88N4O18P2S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1163.3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1162.52895718 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-[(11Z)-octadec-11-enoyloxy]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-[(11Z)-octadec-11-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H88N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-48(61)73-41(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)37-70-52(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/h12-15,20,22,24,26,28,32,35-36,41-45,49-51,58,62-63H,3-11,16-19,21,23,25,27,29-31,33-34,37-40,54H2,1-2H3,(H,59,60)(H,66,67)(H,68,69)(H2,55,56,65)/b14-12-,15-13-,22-20-,26-24+,32-28+/t41-,42+,43+,44-,45-,49-,50-,51-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DBOXVZKNIAFCEU-JTRYQXAHSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Retention TimesUnderivatized
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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
