Showing metabocard for CDP-DG(LTE4/a-25:0) (HMDB0293190)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-17 12:46:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:08:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0293190 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDP-DG(LTE4/a-25:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDP-DG(LTE4/a-25:0) 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/a-25:0), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of 22-methyltetracosanoyl 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 HMDB0293190 (CDP-DG(LTE4/a-25:0))
Mrv1652309172114472D
85 86 0 0 1 0 999 V2000
-1.5317 -5.0762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 -4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 -4.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0791 -3.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 -5.3350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4448 -6.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 -5.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 -5.4212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3022 -4.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 -5.1437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7704 -4.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 -3.9062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4848 -3.4937 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.1993 -3.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0723 -2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8973 -4.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 -4.2081 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 -5.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5473 -4.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 -3.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4368 -2.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4368 -2.1456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7223 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2934 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5789 -2.1456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5789 -2.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8645 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 -2.1456 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 -1.7331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7210 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7210 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0066 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8513 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5658 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2803 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7210 -2.1456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.0066 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7079 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4224 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1513 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8657 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8657 -2.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5802 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.0092 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7236 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4381 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.8670 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5815 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2960 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0105 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.4394 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1539 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9697 -5.9641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5828 -6.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 -6.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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9 6 1 6 0 0 0
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21 22 1 0 0 0 0
22 23 1 0 0 0 0
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32 31 1 1 0 0 0
32 33 1 0 0 0 0
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80 81 1 0 0 0 0
11 82 1 0 0 0 0
82 83 1 1 0 0 0
82 84 1 0 0 0 0
9 84 1 0 0 0 0
84 85 1 1 0 0 0
M END
3D MOL for HMDB0293190 (CDP-DG(LTE4/a-25:0))HMDB0293190
RDKit 3D
CDP-DG(LTE4/a-25:0)
189190 0 0 0 0 0 0 0 0999 V2000
6.0837 6.1693 -4.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3438 4.8559 -4.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2622 3.7771 -3.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5708 2.4788 -3.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 2.4890 -2.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 2.8827 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9765 2.1914 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 0.8535 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4136 -0.0871 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3145 -0.7829 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -0.6741 2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 -1.4362 3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 -1.3929 4.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0047 -2.1464 5.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8804 -2.1214 6.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4465 -3.0638 5.8706 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 -3.0294 7.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 -3.7637 6.7132 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7914 -5.1398 6.3951 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 -2.9985 5.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 -1.8352 5.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3830 -2.6331 3.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9013 -3.6194 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 -2.3988 1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 -2.5382 1.0607 P 0 0 0 0 0 5 0 0 0 0 0 0
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1.0502 -1.0478 0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1597 0.1658 1.5020 P 0 0 0 0 0 5 0 0 0 0 0 0
-0.9947 0.5252 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 -0.5246 2.9321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 1.5182 1.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8714 2.1336 3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 3.3188 3.2213 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5798 4.3344 2.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 5.3851 2.8851 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3269 6.5939 2.1549 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 6.9872 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7325 8.1458 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 8.9325 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8052 10.1278 -0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4395 8.4917 1.1487 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 7.3575 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 6.9663 2.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5175 5.4512 4.2038 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2595 6.1511 5.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 3.9501 4.5433 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.2873 4.2371 -4.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4285 -2.5942 7.7549 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.6212 -1.6961 8.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2746 -2.0425 9.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3156 -1.9020 10.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7827 -0.5522 10.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 0.4063 10.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 -0.2891 11.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9663 6.0480 -5.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3871 6.6396 -3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5305 4.9974 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9040 4.5652 -5.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0242 3.6262 -4.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8569 4.0959 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2214 2.1326 -4.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3446 1.7179 -3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7363 3.3149 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 1.5193 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4789 3.8793 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4523 2.6348 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0389 0.4455 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4349 0.8354 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2804 -0.1801 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1199 -1.4901 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 -0.0621 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 -2.1076 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 -0.7398 4.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8503 -2.7943 5.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5814 -1.0392 6.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7139 -5.6410 6.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0538 -1.3455 3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1975 2.3790 3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1123 1.3761 3.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 3.0503 3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 4.9911 3.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4437 6.3640 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7186 8.4608 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 10.3964 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 10.7262 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4788 5.7670 4.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 5.7883 5.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5226 3.6779 5.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 3.2820 6.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1366 -6.1014 -3.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0104 -5.2706 -5.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6430 -4.6019 -6.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1811 -6.3124 -6.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9909 -6.9943 -4.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3790 -5.3274 -3.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7338 -7.0274 -6.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 -6.6339 -4.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -4.5221 -6.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1415 -5.2897 -6.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 -4.5943 -4.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 -3.8338 -4.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 -3.0808 -6.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 -2.2441 -6.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4275 -2.4943 -4.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9899 -1.7410 -3.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 -0.9782 -5.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1264 -0.1008 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8979 1.1847 -6.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8542 -0.1114 -6.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 1.5076 -5.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 0.0157 -4.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 0.6880 -3.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4184 2.2423 -4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8103 2.4016 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9343 1.1553 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9839 3.2672 -3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4986 2.5296 -4.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9496 4.8679 -4.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 3.8686 -4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 5.8195 -3.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9379 4.3973 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1398 6.5248 -2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 3.9680 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5726 4.9889 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6344 5.5159 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2227 7.1900 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0331 7.2661 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 5.9288 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8449 5.9354 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 4.6082 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6555 -2.5148 8.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 -4.5441 8.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3894 -1.7814 7.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3426 -0.6332 8.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6962 -3.0782 9.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1645 -1.3736 9.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4413 -2.6085 10.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 -2.2770 11.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 -0.0735 11.4853 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 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
15 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 2 0
83 85 1 0
49 36 1 0
45 39 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 0
2 90 1 0
3 91 1 0
3 92 1 0
4 93 1 0
4 94 1 0
5 95 1 0
5 96 1 0
6 97 1 0
7 98 1 0
8 99 1 0
8100 1 0
9101 1 0
10102 1 0
11103 1 0
12104 1 0
13105 1 0
14106 1 0
15107 1 1
17108 1 0
17109 1 0
18110 1 1
19111 1 0
19112 1 0
23113 1 0
23114 1 0
24115 1 1
25116 1 0
25117 1 0
29118 1 0
33119 1 0
35120 1 0
35121 1 0
36122 1 1
38123 1 1
40124 1 0
41125 1 0
43126 1 0
43127 1 0
47128 1 6
48129 1 0
49130 1 1
50131 1 0
54132 1 0
54133 1 0
55134 1 0
55135 1 0
56136 1 0
56137 1 0
57138 1 0
57139 1 0
58140 1 0
58141 1 0
59142 1 0
59143 1 0
60144 1 0
60145 1 0
61146 1 0
61147 1 0
62148 1 0
62149 1 0
63150 1 0
63151 1 0
64152 1 0
64153 1 0
65154 1 0
65155 1 0
66156 1 0
66157 1 0
67158 1 0
67159 1 0
68160 1 0
68161 1 0
69162 1 0
69163 1 0
70164 1 0
70165 1 0
71166 1 0
71167 1 0
72168 1 0
72169 1 0
73170 1 0
73171 1 0
74172 1 0
75173 1 0
75174 1 0
75175 1 0
76176 1 0
76177 1 0
77178 1 0
77179 1 0
77180 1 0
78181 1 1
79182 1 0
80183 1 0
80184 1 0
81185 1 0
81186 1 0
82187 1 0
82188 1 0
85189 1 0
M END
3D SDF for HMDB0293190 (CDP-DG(LTE4/a-25:0))
Mrv1652309172114472D
85 86 0 0 1 0 999 V2000
-1.5317 -5.0762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 -4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 -4.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0791 -3.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 -5.3350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4448 -6.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 -5.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 -5.4212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3022 -4.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 -5.1437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7704 -4.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 -3.9062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4848 -3.4937 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.1993 -3.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0723 -2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8973 -4.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 -4.2081 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 -5.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5473 -4.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 -3.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4368 -2.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4368 -2.1456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7223 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0079 -2.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 -0.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5789 -2.1456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5789 -2.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8645 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 -2.1456 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 -1.7331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4355 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7210 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7210 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7079 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4224 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5658 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5658 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7210 -2.1456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7210 -2.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7079 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4224 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 -2.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1513 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8657 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8657 -2.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5802 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2947 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0092 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7236 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4381 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1526 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8670 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5815 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2960 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0105 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7249 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4394 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1539 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8683 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5828 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2973 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0118 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7262 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4407 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1552 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8696 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8696 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5841 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2986 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 -5.9641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5828 -6.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 -6.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8271 -6.8893 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 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
32 47 1 0 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
23 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 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
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
11 82 1 0 0 0 0
82 83 1 1 0 0 0
82 84 1 0 0 0 0
9 84 1 0 0 0 0
84 85 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0293190
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C60H104N4O18P2S/c1-4-6-7-8-9-10-11-21-24-27-30-33-38-52(50(65)37-35-39-54(66)67)85-46-49(61)59(71)77-43-48(80-55(68)40-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-36-47(3)5-2)44-78-83(73,74)82-84(75,76)79-45-51-56(69)57(70)58(81-51)64-42-41-53(62)63-60(64)72/h9-10,21,24,27,30,33,38,41-42,47-52,56-58,65,69-70H,4-8,11-20,22-23,25-26,28-29,31-32,34-37,39-40,43-46,61H2,1-3H3,(H,66,67)(H,73,74)(H,75,76)(H2,62,63,72)/b10-9-,24-21-,30-27+,38-33+/t47?,48-,49+,50+,51-,52-,56-,57-,58-/m1/s1
> <INCHI_KEY>
SUJZFHASTDHBDF-RUYTUYKOSA-N
> <FORMULA>
C60H104N4O18P2S
> <MOLECULAR_WEIGHT>
1263.51
> <EXACT_MASS>
1262.654157695
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
139.69509075054407
> <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-[(22-methyltetracosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
4.43
> <JCHEM_LOGP>
10.270851882326584
> <ALOGPS_LOGS>
-5.84
> <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>
332.10319999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.81e-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-[(22-methyltetracosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0293190 (CDP-DG(LTE4/a-25:0))HMDB0293190
RDKit 3D
CDP-DG(LTE4/a-25:0)
189190 0 0 0 0 0 0 0 0999 V2000
6.0837 6.1693 -4.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3438 4.8559 -4.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2622 3.7771 -3.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5708 2.4788 -3.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 2.4890 -2.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 2.8827 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9765 2.1914 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 0.8535 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4136 -0.0871 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3145 -0.7829 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -0.6741 2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 -1.4362 3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 -1.3929 4.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0047 -2.1464 5.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8804 -2.1214 6.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4465 -3.0638 5.8706 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 -3.0294 7.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 -3.7637 6.7132 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7914 -5.1398 6.3951 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 -2.9985 5.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 -1.8352 5.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 -3.4695 4.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3830 -2.6331 3.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3625 -3.3367 1.9499 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9013 -3.6194 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 -2.3988 1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 -2.5382 1.0607 P 0 0 0 0 0 5 0 0 0 0 0 0
1.0873 -3.2213 2.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4962 -3.6049 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0502 -1.0478 0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1597 0.1658 1.5020 P 0 0 0 0 0 5 0 0 0 0 0 0
-0.9947 0.5252 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 -0.5246 2.9321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 1.5182 1.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8714 2.1336 3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0293190 (CDP-DG(LTE4/a-25:0))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 -2.859 -9.476 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 -1.328 -9.637 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -0.422 -8.391 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 1.109 -8.552 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 2.014 -7.306 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 1.735 -9.959 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 0.830 -11.204 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.701 -11.043 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.267 -10.120 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 4.297 -8.975 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 5.704 -9.601 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.038 -8.831 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 7.038 -7.291 0.000 0.00 0.00 O+0 HETATM 14 P UNK 0 8.372 -6.521 0.000 0.00 0.00 P+0 HETATM 15 O UNK 0 9.705 -5.751 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 7.602 -5.188 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 9.142 -7.855 0.000 0.00 0.00 O+0 HETATM 18 P UNK 0 10.682 -7.855 0.000 0.00 0.00 P+0 HETATM 19 O UNK 0 10.682 -9.395 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 12.222 -7.855 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 10.682 -6.315 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 12.015 -5.545 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.015 -4.005 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.682 -3.235 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 9.348 -4.005 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 8.014 -3.235 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 8.014 -1.695 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 6.681 -4.005 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 6.681 -5.545 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 5.347 -3.235 0.000 0.00 0.00 C+0 HETATM 31 S UNK 0 4.013 -4.005 0.000 0.00 0.00 S+0 HETATM 32 C UNK 0 2.680 -3.235 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.680 -1.695 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 1.346 -0.925 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.346 0.615 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.012 1.385 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.012 2.925 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.321 3.695 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.655 2.925 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.989 3.695 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.322 2.925 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.322 1.385 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.656 0.615 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.656 -0.925 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.990 -1.695 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.990 -3.235 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 1.346 -4.005 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 1.346 -5.545 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 0.012 -3.235 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.321 -4.005 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.655 -3.235 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.989 -4.005 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.989 -5.545 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -5.322 -3.235 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 13.349 -3.235 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 14.683 -4.005 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 14.683 -5.545 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 16.016 -3.235 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 17.350 -4.005 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 18.684 -3.235 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 20.017 -4.005 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 21.351 -3.235 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 22.685 -4.005 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 24.018 -3.235 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 25.352 -4.005 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 26.686 -3.235 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 28.020 -4.005 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 29.353 -3.235 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 30.687 -4.005 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 32.021 -3.235 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 33.354 -4.005 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 34.688 -3.235 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 36.022 -4.005 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 37.355 -3.235 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 38.689 -4.005 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 40.023 -3.235 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 41.356 -4.005 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 42.690 -3.235 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 42.690 -1.695 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 44.024 -4.005 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 45.357 -3.235 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 5.543 -11.133 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 6.688 -12.164 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 4.037 -11.453 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 3.411 -12.860 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 84 CONECT 10 9 11 CONECT 11 10 12 82 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 17 CONECT 15 14 CONECT 16 14 CONECT 17 14 18 CONECT 18 17 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 22 CONECT 22 21 23 CONECT 23 22 24 55 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 47 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 CONECT 47 32 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 23 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 CONECT 81 80 CONECT 82 11 83 84 CONECT 83 82 CONECT 84 82 9 85 CONECT 85 84 MASTER 0 0 0 0 0 0 0 0 85 0 172 0 END 3D PDB for HMDB0293190 (CDP-DG(LTE4/a-25:0))COMPND HMDB0293190 HETATM 1 C1 UNL 1 6.084 6.169 -4.382 1.00 0.00 C HETATM 2 C2 UNL 1 5.344 4.856 -4.178 1.00 0.00 C HETATM 3 C3 UNL 1 6.262 3.777 -3.683 1.00 0.00 C HETATM 4 C4 UNL 1 5.571 2.479 -3.498 1.00 0.00 C HETATM 5 C5 UNL 1 4.431 2.489 -2.497 1.00 0.00 C HETATM 6 C6 UNL 1 4.993 2.883 -1.213 1.00 0.00 C HETATM 7 C7 UNL 1 4.976 2.191 -0.115 1.00 0.00 C HETATM 8 C8 UNL 1 4.355 0.854 -0.037 1.00 0.00 C HETATM 9 C9 UNL 1 5.414 -0.087 0.379 1.00 0.00 C HETATM 10 C10 UNL 1 5.315 -0.783 1.468 1.00 0.00 C HETATM 11 C11 UNL 1 4.175 -0.674 2.321 1.00 0.00 C HETATM 12 C12 UNL 1 4.144 -1.436 3.434 1.00 0.00 C HETATM 13 C13 UNL 1 3.019 -1.393 4.368 1.00 0.00 C HETATM 14 C14 UNL 1 3.005 -2.146 5.447 1.00 0.00 C HETATM 15 C15 UNL 1 1.880 -2.121 6.410 1.00 0.00 C HETATM 16 S1 UNL 1 0.446 -3.064 5.871 1.00 0.00 S HETATM 17 C16 UNL 1 -0.815 -3.029 7.163 1.00 0.00 C HETATM 18 C17 UNL 1 -2.075 -3.764 6.713 1.00 0.00 C HETATM 19 N1 UNL 1 -1.791 -5.140 6.395 1.00 0.00 N HETATM 20 C18 UNL 1 -2.667 -2.998 5.589 1.00 0.00 C HETATM 21 O1 UNL 1 -3.072 -1.835 5.820 1.00 0.00 O HETATM 22 O2 UNL 1 -2.802 -3.469 4.299 1.00 0.00 O HETATM 23 C19 UNL 1 -3.383 -2.633 3.295 1.00 0.00 C HETATM 24 C20 UNL 1 -3.362 -3.337 1.950 1.00 0.00 C HETATM 25 C21 UNL 1 -1.901 -3.619 1.557 1.00 0.00 C HETATM 26 O3 UNL 1 -1.230 -2.399 1.487 1.00 0.00 O HETATM 27 P1 UNL 1 0.375 -2.538 1.061 1.00 0.00 P HETATM 28 O4 UNL 1 1.087 -3.221 2.232 1.00 0.00 O HETATM 29 O5 UNL 1 0.496 -3.605 -0.255 1.00 0.00 O HETATM 30 O6 UNL 1 1.050 -1.048 0.692 1.00 0.00 O HETATM 31 P2 UNL 1 0.160 0.166 1.502 1.00 0.00 P HETATM 32 O7 UNL 1 -0.995 0.525 0.564 1.00 0.00 O HETATM 33 O8 UNL 1 -0.424 -0.525 2.932 1.00 0.00 O HETATM 34 O9 UNL 1 1.099 1.518 1.777 1.00 0.00 O HETATM 35 C22 UNL 1 0.871 2.134 3.010 1.00 0.00 C HETATM 36 C23 UNL 1 1.748 3.319 3.221 1.00 0.00 C HETATM 37 O10 UNL 1 1.580 4.334 2.255 1.00 0.00 O HETATM 38 C24 UNL 1 2.248 5.385 2.885 1.00 0.00 C HETATM 39 N2 UNL 1 2.327 6.594 2.155 1.00 0.00 N HETATM 40 C25 UNL 1 3.573 6.987 1.750 1.00 0.00 C HETATM 41 C26 UNL 1 3.733 8.146 1.040 1.00 0.00 C HETATM 42 C27 UNL 1 2.634 8.933 0.723 1.00 0.00 C HETATM 43 N3 UNL 1 2.805 10.128 -0.009 1.00 0.00 N HETATM 44 N4 UNL 1 1.440 8.492 1.149 1.00 0.00 N HETATM 45 C28 UNL 1 1.270 7.357 1.845 1.00 0.00 C HETATM 46 O11 UNL 1 0.135 6.966 2.231 1.00 0.00 O HETATM 47 C29 UNL 1 1.517 5.451 4.204 1.00 0.00 C HETATM 48 O12 UNL 1 2.259 6.151 5.155 1.00 0.00 O HETATM 49 C30 UNL 1 1.483 3.950 4.543 1.00 0.00 C HETATM 50 O13 UNL 1 2.583 3.746 5.389 1.00 0.00 O HETATM 51 O14 UNL 1 -3.878 -2.520 0.949 1.00 0.00 O HETATM 52 C31 UNL 1 -4.909 -2.911 0.099 1.00 0.00 C HETATM 53 O15 UNL 1 -5.421 -4.037 0.227 1.00 0.00 O HETATM 54 C32 UNL 1 -5.390 -1.993 -0.953 1.00 0.00 C HETATM 55 C33 UNL 1 -6.419 -2.477 -1.876 1.00 0.00 C HETATM 56 C34 UNL 1 -6.012 -3.725 -2.685 1.00 0.00 C HETATM 57 C35 UNL 1 -7.094 -4.010 -3.659 1.00 0.00 C HETATM 58 C36 UNL 1 -7.062 -5.192 -4.519 1.00 0.00 C HETATM 59 C37 UNL 1 -5.879 -5.484 -5.373 1.00 0.00 C HETATM 60 C38 UNL 1 -4.703 -5.953 -4.592 1.00 0.00 C HETATM 61 C39 UNL 1 -3.498 -6.236 -5.469 1.00 0.00 C HETATM 62 C40 UNL 1 -2.928 -5.001 -6.137 1.00 0.00 C HETATM 63 C41 UNL 1 -2.405 -4.044 -5.088 1.00 0.00 C HETATM 64 C42 UNL 1 -1.811 -2.805 -5.713 1.00 0.00 C HETATM 65 C43 UNL 1 -1.258 -1.892 -4.627 1.00 0.00 C HETATM 66 C44 UNL 1 -0.642 -0.658 -5.162 1.00 0.00 C HETATM 67 C45 UNL 1 -1.518 0.267 -5.921 1.00 0.00 C HETATM 68 C46 UNL 1 -2.691 0.784 -5.098 1.00 0.00 C HETATM 69 C47 UNL 1 -2.125 1.482 -3.890 1.00 0.00 C HETATM 70 C48 UNL 1 -3.247 2.021 -3.042 1.00 0.00 C HETATM 71 C49 UNL 1 -4.094 3.058 -3.775 1.00 0.00 C HETATM 72 C50 UNL 1 -3.287 4.237 -4.187 1.00 0.00 C HETATM 73 C51 UNL 1 -2.674 5.016 -3.088 1.00 0.00 C HETATM 74 C52 UNL 1 -3.550 5.726 -2.138 1.00 0.00 C HETATM 75 C53 UNL 1 -4.523 4.968 -1.323 1.00 0.00 C HETATM 76 C54 UNL 1 -2.645 6.553 -1.215 1.00 0.00 C HETATM 77 C55 UNL 1 -1.682 5.716 -0.438 1.00 0.00 C HETATM 78 C56 UNL 1 2.429 -2.594 7.755 1.00 0.00 C HETATM 79 O16 UNL 1 2.927 -3.883 7.596 1.00 0.00 O HETATM 80 C57 UNL 1 3.621 -1.696 8.071 1.00 0.00 C HETATM 81 C58 UNL 1 4.275 -2.042 9.379 1.00 0.00 C HETATM 82 C59 UNL 1 3.316 -1.902 10.516 1.00 0.00 C HETATM 83 C60 UNL 1 2.783 -0.552 10.736 1.00 0.00 C HETATM 84 O17 UNL 1 3.164 0.406 10.049 1.00 0.00 O HETATM 85 O18 UNL 1 1.829 -0.289 11.724 1.00 0.00 O HETATM 86 H1 UNL 1 6.966 6.048 -5.025 1.00 0.00 H HETATM 87 H2 UNL 1 6.387 6.640 -3.448 1.00 0.00 H HETATM 88 H3 UNL 1 5.361 6.833 -4.939 1.00 0.00 H HETATM 89 H4 UNL 1 4.530 4.997 -3.435 1.00 0.00 H HETATM 90 H5 UNL 1 4.904 4.565 -5.137 1.00 0.00 H HETATM 91 H6 UNL 1 7.024 3.626 -4.497 1.00 0.00 H HETATM 92 H7 UNL 1 6.857 4.096 -2.801 1.00 0.00 H HETATM 93 H8 UNL 1 5.221 2.133 -4.507 1.00 0.00 H HETATM 94 H9 UNL 1 6.345 1.718 -3.211 1.00 0.00 H HETATM 95 H10 UNL 1 3.736 3.315 -2.816 1.00 0.00 H HETATM 96 H11 UNL 1 3.953 1.519 -2.583 1.00 0.00 H HETATM 97 H12 UNL 1 5.479 3.879 -1.193 1.00 0.00 H HETATM 98 H13 UNL 1 5.452 2.635 0.780 1.00 0.00 H HETATM 99 H14 UNL 1 4.039 0.445 -1.045 1.00 0.00 H HETATM 100 H15 UNL 1 3.435 0.835 0.547 1.00 0.00 H HETATM 101 H16 UNL 1 6.280 -0.180 -0.258 1.00 0.00 H HETATM 102 H17 UNL 1 6.120 -1.490 1.776 1.00 0.00 H HETATM 103 H18 UNL 1 3.307 -0.062 2.224 1.00 0.00 H HETATM 104 H19 UNL 1 4.953 -2.108 3.673 1.00 0.00 H HETATM 105 H20 UNL 1 2.176 -0.740 4.192 1.00 0.00 H HETATM 106 H21 UNL 1 3.850 -2.794 5.599 1.00 0.00 H HETATM 107 H22 UNL 1 1.581 -1.039 6.573 1.00 0.00 H HETATM 108 H23 UNL 1 -1.094 -1.994 7.386 1.00 0.00 H HETATM 109 H24 UNL 1 -0.386 -3.480 8.083 1.00 0.00 H HETATM 110 H25 UNL 1 -2.799 -3.738 7.552 1.00 0.00 H HETATM 111 H26 UNL 1 -1.303 -5.537 7.231 1.00 0.00 H HETATM 112 H27 UNL 1 -2.714 -5.641 6.339 1.00 0.00 H HETATM 113 H28 UNL 1 -2.908 -1.655 3.236 1.00 0.00 H HETATM 114 H29 UNL 1 -4.450 -2.484 3.572 1.00 0.00 H HETATM 115 H30 UNL 1 -3.894 -4.299 1.971 1.00 0.00 H HETATM 116 H31 UNL 1 -1.417 -4.213 2.356 1.00 0.00 H HETATM 117 H32 UNL 1 -1.851 -4.192 0.622 1.00 0.00 H HETATM 118 H33 UNL 1 -0.354 -3.611 -0.729 1.00 0.00 H HETATM 119 H34 UNL 1 0.054 -1.345 3.180 1.00 0.00 H HETATM 120 H35 UNL 1 -0.198 2.379 3.157 1.00 0.00 H HETATM 121 H36 UNL 1 1.112 1.376 3.793 1.00 0.00 H HETATM 122 H37 UNL 1 2.840 3.050 3.137 1.00 0.00 H HETATM 123 H38 UNL 1 3.277 4.991 3.152 1.00 0.00 H HETATM 124 H39 UNL 1 4.444 6.364 2.002 1.00 0.00 H HETATM 125 H40 UNL 1 4.719 8.461 0.720 1.00 0.00 H HETATM 126 H41 UNL 1 2.109 10.396 -0.719 1.00 0.00 H HETATM 127 H42 UNL 1 3.623 10.726 0.169 1.00 0.00 H HETATM 128 H43 UNL 1 0.479 5.767 4.151 1.00 0.00 H HETATM 129 H44 UNL 1 3.170 5.788 5.143 1.00 0.00 H HETATM 130 H45 UNL 1 0.523 3.678 5.010 1.00 0.00 H HETATM 131 H46 UNL 1 2.349 3.282 6.229 1.00 0.00 H HETATM 132 H47 UNL 1 -4.514 -1.505 -1.477 1.00 0.00 H HETATM 133 H48 UNL 1 -5.835 -1.116 -0.383 1.00 0.00 H HETATM 134 H49 UNL 1 -6.607 -1.687 -2.642 1.00 0.00 H HETATM 135 H50 UNL 1 -7.393 -2.664 -1.389 1.00 0.00 H HETATM 136 H51 UNL 1 -5.735 -4.498 -1.997 1.00 0.00 H HETATM 137 H52 UNL 1 -5.140 -3.313 -3.288 1.00 0.00 H HETATM 138 H53 UNL 1 -7.261 -3.108 -4.346 1.00 0.00 H HETATM 139 H54 UNL 1 -8.079 -4.031 -3.075 1.00 0.00 H HETATM 140 H55 UNL 1 -7.137 -6.101 -3.814 1.00 0.00 H HETATM 141 H56 UNL 1 -8.010 -5.271 -5.154 1.00 0.00 H HETATM 142 H57 UNL 1 -5.643 -4.602 -6.025 1.00 0.00 H HETATM 143 H58 UNL 1 -6.181 -6.312 -6.075 1.00 0.00 H HETATM 144 H59 UNL 1 -4.991 -6.994 -4.206 1.00 0.00 H HETATM 145 H60 UNL 1 -4.379 -5.327 -3.781 1.00 0.00 H HETATM 146 H61 UNL 1 -3.734 -7.027 -6.200 1.00 0.00 H HETATM 147 H62 UNL 1 -2.711 -6.634 -4.786 1.00 0.00 H HETATM 148 H63 UNL 1 -3.742 -4.522 -6.712 1.00 0.00 H HETATM 149 H64 UNL 1 -2.142 -5.290 -6.833 1.00 0.00 H HETATM 150 H65 UNL 1 -1.542 -4.594 -4.602 1.00 0.00 H HETATM 151 H66 UNL 1 -3.099 -3.834 -4.283 1.00 0.00 H HETATM 152 H67 UNL 1 -1.014 -3.081 -6.431 1.00 0.00 H HETATM 153 H68 UNL 1 -2.579 -2.244 -6.263 1.00 0.00 H HETATM 154 H69 UNL 1 -0.428 -2.494 -4.153 1.00 0.00 H HETATM 155 H70 UNL 1 -1.990 -1.741 -3.817 1.00 0.00 H HETATM 156 H71 UNL 1 0.200 -0.978 -5.835 1.00 0.00 H HETATM 157 H72 UNL 1 -0.126 -0.101 -4.348 1.00 0.00 H HETATM 158 H73 UNL 1 -0.898 1.185 -6.149 1.00 0.00 H HETATM 159 H74 UNL 1 -1.854 -0.111 -6.891 1.00 0.00 H HETATM 160 H75 UNL 1 -3.225 1.508 -5.778 1.00 0.00 H HETATM 161 H76 UNL 1 -3.420 0.016 -4.847 1.00 0.00 H HETATM 162 H77 UNL 1 -1.620 0.688 -3.286 1.00 0.00 H HETATM 163 H78 UNL 1 -1.418 2.242 -4.238 1.00 0.00 H HETATM 164 H79 UNL 1 -2.810 2.402 -2.102 1.00 0.00 H HETATM 165 H80 UNL 1 -3.934 1.155 -2.842 1.00 0.00 H HETATM 166 H81 UNL 1 -4.984 3.267 -3.161 1.00 0.00 H HETATM 167 H82 UNL 1 -4.499 2.530 -4.689 1.00 0.00 H HETATM 168 H83 UNL 1 -3.950 4.868 -4.846 1.00 0.00 H HETATM 169 H84 UNL 1 -2.469 3.869 -4.856 1.00 0.00 H HETATM 170 H85 UNL 1 -2.023 5.819 -3.574 1.00 0.00 H HETATM 171 H86 UNL 1 -1.938 4.397 -2.505 1.00 0.00 H HETATM 172 H87 UNL 1 -4.140 6.525 -2.698 1.00 0.00 H HETATM 173 H88 UNL 1 -4.157 3.968 -1.075 1.00 0.00 H HETATM 174 H89 UNL 1 -5.573 4.989 -1.716 1.00 0.00 H HETATM 175 H90 UNL 1 -4.634 5.516 -0.328 1.00 0.00 H HETATM 176 H91 UNL 1 -3.223 7.190 -0.521 1.00 0.00 H HETATM 177 H92 UNL 1 -2.033 7.266 -1.832 1.00 0.00 H HETATM 178 H93 UNL 1 -0.619 5.929 -0.624 1.00 0.00 H HETATM 179 H94 UNL 1 -1.845 5.935 0.658 1.00 0.00 H HETATM 180 H95 UNL 1 -1.899 4.608 -0.500 1.00 0.00 H HETATM 181 H96 UNL 1 1.655 -2.515 8.536 1.00 0.00 H HETATM 182 H97 UNL 1 2.308 -4.544 8.015 1.00 0.00 H HETATM 183 H98 UNL 1 4.389 -1.781 7.248 1.00 0.00 H HETATM 184 H99 UNL 1 3.343 -0.633 8.076 1.00 0.00 H HETATM 185 HA0 UNL 1 4.696 -3.078 9.319 1.00 0.00 H HETATM 186 HA1 UNL 1 5.164 -1.374 9.493 1.00 0.00 H HETATM 187 HA2 UNL 1 2.441 -2.609 10.404 1.00 0.00 H HETATM 188 HA3 UNL 1 3.840 -2.277 11.441 1.00 0.00 H HETATM 189 HA4 UNL 1 0.858 -0.073 11.485 1.00 0.00 H CONECT 1 2 86 87 88 CONECT 2 3 89 90 CONECT 3 4 91 92 CONECT 4 5 93 94 CONECT 5 6 95 96 CONECT 6 7 7 97 CONECT 7 8 98 CONECT 8 9 99 100 CONECT 9 10 10 101 CONECT 10 11 102 CONECT 11 12 12 103 CONECT 12 13 104 CONECT 13 14 14 105 CONECT 14 15 106 CONECT 15 16 78 107 CONECT 16 17 CONECT 17 18 108 109 CONECT 18 19 20 110 CONECT 19 111 112 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 113 114 CONECT 24 25 51 115 CONECT 25 26 116 117 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 118 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 119 CONECT 34 35 CONECT 35 36 120 121 CONECT 36 37 49 122 CONECT 37 38 CONECT 38 39 47 123 CONECT 39 40 45 CONECT 40 41 41 124 CONECT 41 42 125 CONECT 42 43 44 44 CONECT 43 126 127 CONECT 44 45 CONECT 45 46 46 CONECT 47 48 49 128 CONECT 48 129 CONECT 49 50 130 CONECT 50 131 CONECT 51 52 CONECT 52 53 53 54 CONECT 54 55 132 133 CONECT 55 56 134 135 CONECT 56 57 136 137 CONECT 57 58 138 139 CONECT 58 59 140 141 CONECT 59 60 142 143 CONECT 60 61 144 145 CONECT 61 62 146 147 CONECT 62 63 148 149 CONECT 63 64 150 151 CONECT 64 65 152 153 CONECT 65 66 154 155 CONECT 66 67 156 157 CONECT 67 68 158 159 CONECT 68 69 160 161 CONECT 69 70 162 163 CONECT 70 71 164 165 CONECT 71 72 166 167 CONECT 72 73 168 169 CONECT 73 74 170 171 CONECT 74 75 76 172 CONECT 75 173 174 175 CONECT 76 77 176 177 CONECT 77 178 179 180 CONECT 78 79 80 181 CONECT 79 182 CONECT 80 81 183 184 CONECT 81 82 185 186 CONECT 82 83 187 188 CONECT 83 84 84 85 CONECT 85 189 END SMILES for HMDB0293190 (CDP-DG(LTE4/a-25:0))CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O INCHI for HMDB0293190 (CDP-DG(LTE4/a-25:0))InChI=1S/C60H104N4O18P2S/c1-4-6-7-8-9-10-11-21-24-27-30-33-38-52(50(65)37-35-39-54(66)67)85-46-49(61)59(71)77-43-48(80-55(68)40-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-36-47(3)5-2)44-78-83(73,74)82-84(75,76)79-45-51-56(69)57(70)58(81-51)64-42-41-53(62)63-60(64)72/h9-10,21,24,27,30,33,38,41-42,47-52,56-58,65,69-70H,4-8,11-20,22-23,25-26,28-29,31-32,34-37,39-40,43-46,61H2,1-3H3,(H,66,67)(H,73,74)(H,75,76)(H2,62,63,72)/b10-9-,24-21-,30-27+,38-33+/t47?,48-,49+,50+,51-,52-,56-,57-,58-/m1/s1 3D Structure for HMDB0293190 (CDP-DG(LTE4/a-25:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H104N4O18P2S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1263.51 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1262.654157695 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-[(22-methyltetracosanoyl)oxy]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-[(22-methyltetracosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H104N4O18P2S/c1-4-6-7-8-9-10-11-21-24-27-30-33-38-52(50(65)37-35-39-54(66)67)85-46-49(61)59(71)77-43-48(80-55(68)40-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-36-47(3)5-2)44-78-83(73,74)82-84(75,76)79-45-51-56(69)57(70)58(81-51)64-42-41-53(62)63-60(64)72/h9-10,21,24,27,30,33,38,41-42,47-52,56-58,65,69-70H,4-8,11-20,22-23,25-26,28-29,31-32,34-37,39-40,43-46,61H2,1-3H3,(H,66,67)(H,73,74)(H,75,76)(H2,62,63,72)/b10-9-,24-21-,30-27+,38-33+/t47?,48-,49+,50+,51-,52-,56-,57-,58-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SUJZFHASTDHBDF-RUYTUYKOSA-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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