Showing metabocard for CDP-DG(a-25:0/PGE2) (HMDB0293179)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-17 12:42:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:08:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0293179 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDP-DG(a-25:0/PGE2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDP-DG(a-25:0/PGE2) 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(a-25:0/PGE2), in particular, consists of one chain of one 22-methyltetracosanoyl at the C-1 position and one chain of Prostaglandin E2 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 HMDB0293179 (CDP-DG(a-25:0/PGE2))
Mrv1652309172114422D
80 82 0 0 1 0 999 V2000
-2.9768 -1.9121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3305 -1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 -0.5644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0084 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 0.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 -0.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5267 -1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 0.4559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1335 1.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1849 2.0228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3823 2.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 3.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1058 3.8754 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.9672 4.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4386 4.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 4.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 4.0669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 4.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 4.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 3.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 3.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 2.3279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0664 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5528 3.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 4.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4806 4.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0029 3.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7823 4.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2533 3.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9543 3.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5019 3.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1911 3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8045 3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5154 3.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1728 2.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9047 3.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5786 2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3187 3.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9997 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7450 3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4321 2.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1837 3.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8890 2.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6536 2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4071 2.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2195 2.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9245 2.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8391 1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6721 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4358 2.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 1.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1074 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8297 -0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 -0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2258 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 -0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 -0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 0.0094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8436 0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5721 0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5655 0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7003 1.6736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4826 1.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 2.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7435 2.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 3.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 3.9729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8139 3.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 4.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 5.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 6.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5906 7.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 8.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5589 2.6079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3164 3.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 2.6316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4204 3.4587 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
11 10 1 1 0 0 0
11 12 1 0 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 6 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
23 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
9 61 1 0 0 0 0
61 62 1 6 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 0 0 0 0
67 68 1 1 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
11 77 1 0 0 0 0
77 78 1 1 0 0 0
77 79 1 0 0 0 0
67 79 1 0 0 0 0
79 80 1 1 0 0 0
M END
3D MOL for HMDB0293179 (CDP-DG(a-25:0/PGE2))HMDB0293179
RDKit 3D
CDP-DG(a-25:0/PGE2)
179181 0 0 0 0 0 0 0 0999 V2000
-18.2008 1.7455 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2774 2.6990 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0634 2.1038 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4465 0.7562 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1742 0.0388 -1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2375 0.7936 -2.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.0838 0.0026 -3.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9160 1.0395 -2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1383 0.0659 -1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8014 0.3388 -0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7934 -0.4419 -1.7993 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7871 -1.7877 -1.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4302 0.1807 -1.7881 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0336 0.6131 -3.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3737 -0.8018 -1.3240 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3915 -1.1455 -2.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1403 -0.6335 -2.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1391 -0.4550 -3.4436 P 0 0 0 0 0 5 0 0 0 0 0 0
-4.2915 0.7597 -3.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 -0.2513 -4.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 -1.8722 -3.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 -1.8863 -2.7776 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.2431 -3.2974 -2.9037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 -0.8392 -3.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 -1.5228 -1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7061 -1.2940 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 0.1178 -0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3467 0.7925 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 0.1586 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 -0.0240 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4662 0.3953 2.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4652 -0.6926 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -1.1524 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 -0.0854 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 0.9803 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9082 0.5096 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8571 -0.1624 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0917 -0.5722 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1032 -1.2594 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3017 -1.6151 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3672 -2.3134 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8544 -1.4702 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4733 -0.1567 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6693 -0.3773 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2830 0.9209 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7357 1.7237 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3546 2.9994 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6235 3.0681 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8872 2.6666 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1854 1.2997 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2184 0.3229 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5461 -1.0815 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5350 -1.5850 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5007 -1.9632 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8180 -3.3908 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7490 0.8281 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1050 2.0842 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6109 2.8918 -0.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9229 2.5198 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0288 3.4544 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3971 2.9212 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8596 2.1112 2.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1178 1.8048 2.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0745 1.3833 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6362 0.0066 2.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1053 -0.0064 2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6171 -0.7415 3.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0449 0.8038 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8191 -0.1349 0.4738 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1449 -0.2414 0.9189 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1669 -0.9779 0.9682 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2008 -1.9318 1.4985 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5904 -3.0975 2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7053 -4.0236 2.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3432 -3.7576 2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 -4.6672 3.0231 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 -2.5803 1.9503 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8759 -1.6975 1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4319 -0.6409 0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7084 -0.3443 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.9445 2.3045 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8180 1.1403 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6473 1.0206 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7438 3.6898 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2859 2.7231 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3690 2.7807 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0686 2.0649 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5314 0.8951 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1433 0.1421 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8089 -0.9765 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1488 -0.0305 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6520 1.7509 -3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8437 -0.9420 -3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5027 2.0530 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5447 -0.9416 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5728 1.4081 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1643 -0.3898 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6963 -2.1437 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3621 1.0717 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7158 1.2040 -3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8796 -1.7492 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7276 -0.7652 -3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2886 -2.2538 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3259 0.7064 -4.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 -0.1017 -3.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 -1.4029 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4429 -2.0133 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 0.0644 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3186 0.7991 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3640 1.8653 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0084 -0.0748 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1388 -1.6040 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7923 -1.9348 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 -1.7078 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4439 -0.5843 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 0.3709 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9794 1.6793 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0934 1.6113 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7058 -0.2422 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4583 1.3394 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 -1.0953 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2095 0.5376 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5159 0.3174 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7554 -1.2950 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6447 -2.1718 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3670 -0.5309 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9633 -2.3359 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7144 -0.7422 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1937 -2.5596 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9084 -3.2183 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6502 -2.0378 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0597 -1.2251 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7420 0.5439 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8563 0.3000 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3794 -0.9397 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3898 -1.0076 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1260 0.7942 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5038 1.5542 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3657 1.0887 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7800 1.9869 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5663 3.6027 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4651 3.6627 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7619 4.1577 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4904 2.5441 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7133 2.9669 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1121 3.4176 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5957 0.8765 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2524 1.3032 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0560 0.6560 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3115 0.3758 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 -1.1101 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1331 -2.5766 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6941 -0.8790 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0528 -1.7084 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5055 -1.8551 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2971 -1.6090 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4641 -3.3696 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3807 -3.8750 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9082 -3.9949 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 3.1130 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 1.6719 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8580 4.4510 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9177 3.5521 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 2.3110 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0656 3.8111 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1174 1.7367 3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5354 1.8428 3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5502 1.3531 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8381 2.1745 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1915 -0.3417 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7667 1.2611 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5955 1.6381 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4203 -1.1689 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2657 0.1144 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0636 -1.5638 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6705 -3.2970 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0341 -4.9602 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 -5.1293 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 -4.8754 4.0224 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 1 0
6 8 1 0
8 9 2 3
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
18 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
22 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 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 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
27 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
65 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 1 0
75 77 2 0
77 78 1 0
78 79 2 0
71 80 1 0
69 10 1 0
78 72 1 0
80 15 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
2 85 1 0
3 86 1 0
3 87 1 0
4 88 1 0
4 89 1 0
5 90 1 0
5 91 1 0
6 92 1 6
7 93 1 0
8 94 1 0
9 95 1 0
10 96 1 1
11 97 1 6
12 98 1 0
13 99 1 1
14100 1 0
15101 1 1
16102 1 0
16103 1 0
20104 1 0
24105 1 0
26106 1 0
26107 1 0
27108 1 1
28109 1 0
28110 1 0
32111 1 0
32112 1 0
33113 1 0
33114 1 0
34115 1 0
34116 1 0
35117 1 0
35118 1 0
36119 1 0
36120 1 0
37121 1 0
37122 1 0
38123 1 0
38124 1 0
39125 1 0
39126 1 0
40127 1 0
40128 1 0
41129 1 0
41130 1 0
42131 1 0
42132 1 0
43133 1 0
43134 1 0
44135 1 0
44136 1 0
45137 1 0
45138 1 0
46139 1 0
46140 1 0
47141 1 0
47142 1 0
48143 1 0
48144 1 0
49145 1 0
49146 1 0
50147 1 0
50148 1 0
51149 1 0
51150 1 0
52151 1 0
53152 1 0
53153 1 0
53154 1 0
54155 1 0
54156 1 0
55157 1 0
55158 1 0
55159 1 0
59160 1 0
59161 1 0
60162 1 0
60163 1 0
61164 1 0
61165 1 0
62166 1 0
63167 1 0
64168 1 0
64169 1 0
65170 1 1
68171 1 0
68172 1 0
69173 1 6
70174 1 0
71175 1 6
73176 1 0
74177 1 0
76178 1 0
76179 1 0
M END
3D SDF for HMDB0293179 (CDP-DG(a-25:0/PGE2))
Mrv1652309172114422D
80 82 0 0 1 0 999 V2000
-2.9768 -1.9121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3305 -1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 -0.5644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0084 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 0.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 -0.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5267 -1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 0.4559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1335 1.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1849 2.0228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3823 2.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 3.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1058 3.8754 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.9672 4.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4386 4.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 4.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 4.0669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 4.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 4.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 3.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 3.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 2.3279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0664 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5528 3.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 4.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4806 4.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0029 3.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7823 4.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2533 3.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9543 3.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5019 3.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1911 3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8045 3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5154 3.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1728 2.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9047 3.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5786 2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3187 3.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9997 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7450 3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4321 2.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1837 3.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8890 2.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6536 2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4071 2.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2195 2.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9245 2.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8391 1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6721 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4358 2.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 1.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1074 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8297 -0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 -0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2258 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 -0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 -0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 0.0094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8436 0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5721 0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5655 0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7003 1.6736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4826 1.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 2.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7435 2.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 3.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 3.9729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8139 3.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 4.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 5.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 6.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5906 7.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 8.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5589 2.6079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3164 3.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 2.6316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4204 3.4587 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
11 10 1 1 0 0 0
11 12 1 0 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 6 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
23 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
9 61 1 0 0 0 0
61 62 1 6 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 0 0 0 0
67 68 1 1 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
11 77 1 0 0 0 0
77 78 1 1 0 0 0
77 79 1 0 0 0 0
67 79 1 0 0 0 0
79 80 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0293179
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H99N3O18P2/c1-4-6-25-31-44(61)35-36-46-48(62)39-49(63)47-32-27-23-24-29-34-53(65)76-45(40-73-52(64)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-43(3)5-2)41-74-79(69,70)78-80(71,72)75-42-50(55(67)54(46)66)77-56(47)60-38-37-51(58)59-57(60)68/h23,27,35-38,43-48,50,54-56,61-62,66-67H,4-22,24-26,28-34,39-42H2,1-3H3,(H,69,70)(H,71,72)(H2,58,59,68)/b27-23-,36-35?/t43?,44-,45+,46-,47-,48+,50+,54-,55+,56+/m0/s1
> <INCHI_KEY>
ZHJJDPZEXQNIOB-BYLMKEOXSA-N
> <FORMULA>
C57H99N3O18P2
> <MOLECULAR_WEIGHT>
1176.37
> <EXACT_MASS>
1175.639887356
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
131.22044532879335
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 22-methyltetracosanoate
> <ALOGPS_LOGP>
5.63
> <JCHEM_LOGP>
10.11745842112547
> <ALOGPS_LOGS>
-5.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.2718999239461373
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8697147678387385
> <JCHEM_PKA_STRONGEST_BASIC>
0.3038794608558414
> <JCHEM_POLAR_SURFACE_AREA>
320.8
> <JCHEM_REFRACTIVITY>
303.9737999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.56e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 22-methyltetracosanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0293179 (CDP-DG(a-25:0/PGE2))HMDB0293179
RDKit 3D
CDP-DG(a-25:0/PGE2)
179181 0 0 0 0 0 0 0 0999 V2000
-18.2008 1.7455 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2774 2.6990 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0634 2.1038 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4465 0.7562 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1742 0.0388 -1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2375 0.7936 -2.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.0838 0.0026 -3.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9160 1.0395 -2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1383 0.0659 -1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8014 0.3388 -0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7934 -0.4419 -1.7993 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7871 -1.7877 -1.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4302 0.1807 -1.7881 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0336 0.6131 -3.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3737 -0.8018 -1.3240 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3915 -1.1455 -2.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1403 -0.6335 -2.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1391 -0.4550 -3.4436 P 0 0 0 0 0 5 0 0 0 0 0 0
-4.2915 0.7597 -3.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 -0.2513 -4.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 -1.8722 -3.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 -1.8863 -2.7776 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.2431 -3.2974 -2.9037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 -0.8392 -3.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 -1.5228 -1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7061 -1.2940 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 0.1178 -0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3467 0.7925 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 0.1586 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 -0.0240 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4662 0.3953 2.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4652 -0.6926 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -1.1524 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 -0.0854 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 0.9803 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9082 0.5096 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8571 -0.1624 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0917 -0.5722 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1032 -1.2594 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3017 -1.6151 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3672 -2.3134 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8544 -1.4702 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4733 -0.1567 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6693 -0.3773 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2830 0.9209 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7357 1.7237 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3546 2.9994 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6235 3.0681 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8872 2.6666 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1854 1.2997 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2184 0.3229 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5461 -1.0815 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5350 -1.5850 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5007 -1.9632 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8180 -3.3908 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7490 0.8281 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1050 2.0842 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6109 2.8918 -0.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9229 2.5198 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0288 3.4544 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3971 2.9212 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8596 2.1112 2.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1178 1.8048 2.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0745 1.3833 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6362 0.0066 2.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1053 -0.0064 2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6171 -0.7415 3.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0449 0.8038 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8191 -0.1349 0.4738 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1449 -0.2414 0.9189 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1669 -0.9779 0.9682 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2008 -1.9318 1.4985 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5904 -3.0975 2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7053 -4.0236 2.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3432 -3.7576 2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 -4.6672 3.0231 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 -2.5803 1.9503 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8759 -1.6975 1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4319 -0.6409 0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7084 -0.3443 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.9445 2.3045 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8180 1.1403 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6473 1.0206 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7438 3.6898 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2859 2.7231 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3690 2.7807 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0686 2.0649 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5314 0.8951 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1433 0.1421 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8089 -0.9765 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1488 -0.0305 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6520 1.7509 -3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8437 -0.9420 -3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5027 2.0530 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5447 -0.9416 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5728 1.4081 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1643 -0.3898 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6963 -2.1437 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3621 1.0717 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7158 1.2040 -3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8796 -1.7492 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7276 -0.7652 -3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2886 -2.2538 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3259 0.7064 -4.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 -0.1017 -3.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 -1.4029 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4429 -2.0133 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 0.0644 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3186 0.7991 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3640 1.8653 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0084 -0.0748 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1388 -1.6040 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7923 -1.9348 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 -1.7078 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4439 -0.5843 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 0.3709 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9794 1.6793 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0934 1.6113 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7058 -0.2422 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4583 1.3394 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 -1.0953 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2095 0.5376 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5159 0.3174 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7554 -1.2950 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6447 -2.1718 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3670 -0.5309 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9633 -2.3359 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7144 -0.7422 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1937 -2.5596 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9084 -3.2183 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6502 -2.0378 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0597 -1.2251 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7420 0.5439 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8563 0.3000 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3794 -0.9397 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3898 -1.0076 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1260 0.7942 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5038 1.5542 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3657 1.0887 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7800 1.9869 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5663 3.6027 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4651 3.6627 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7619 4.1577 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4904 2.5441 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7133 2.9669 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1121 3.4176 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5957 0.8765 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2524 1.3032 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0560 0.6560 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3115 0.3758 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 -1.1101 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1331 -2.5766 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6941 -0.8790 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0528 -1.7084 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5055 -1.8551 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2971 -1.6090 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4641 -3.3696 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3807 -3.8750 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9082 -3.9949 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 3.1130 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 1.6719 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8580 4.4510 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9177 3.5521 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 2.3110 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0656 3.8111 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1174 1.7367 3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5354 1.8428 3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5502 1.3531 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8381 2.1745 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1915 -0.3417 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7667 1.2611 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5955 1.6381 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4203 -1.1689 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2657 0.1144 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0636 -1.5638 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6705 -3.2970 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0341 -4.9602 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 -5.1293 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 -4.8754 4.0224 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 1 0
6 8 1 0
8 9 2 3
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
18 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
22 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 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 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
27 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
65 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 1 0
75 77 2 0
77 78 1 0
78 79 2 0
71 80 1 0
69 10 1 0
78 72 1 0
80 15 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
2 85 1 0
3 86 1 0
3 87 1 0
4 88 1 0
4 89 1 0
5 90 1 0
5 91 1 0
6 92 1 6
7 93 1 0
8 94 1 0
9 95 1 0
10 96 1 1
11 97 1 6
12 98 1 0
13 99 1 1
14100 1 0
15101 1 1
16102 1 0
16103 1 0
20104 1 0
24105 1 0
26106 1 0
26107 1 0
27108 1 1
28109 1 0
28110 1 0
32111 1 0
32112 1 0
33113 1 0
33114 1 0
34115 1 0
34116 1 0
35117 1 0
35118 1 0
36119 1 0
36120 1 0
37121 1 0
37122 1 0
38123 1 0
38124 1 0
39125 1 0
39126 1 0
40127 1 0
40128 1 0
41129 1 0
41130 1 0
42131 1 0
42132 1 0
43133 1 0
43134 1 0
44135 1 0
44136 1 0
45137 1 0
45138 1 0
46139 1 0
46140 1 0
47141 1 0
47142 1 0
48143 1 0
48144 1 0
49145 1 0
49146 1 0
50147 1 0
50148 1 0
51149 1 0
51150 1 0
52151 1 0
53152 1 0
53153 1 0
53154 1 0
54155 1 0
54156 1 0
55157 1 0
55158 1 0
55159 1 0
59160 1 0
59161 1 0
60162 1 0
60163 1 0
61164 1 0
61165 1 0
62166 1 0
63167 1 0
64168 1 0
64169 1 0
65170 1 1
68171 1 0
68172 1 0
69173 1 6
70174 1 0
71175 1 6
73176 1 0
74177 1 0
76178 1 0
76179 1 0
M END
PDB for HMDB0293179 (CDP-DG(a-25:0/PGE2))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 -5.557 -3.569 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 -4.350 -2.526 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -4.800 -1.053 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -3.749 0.072 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -5.032 1.043 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 -2.249 -0.275 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.799 -1.748 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.850 -2.873 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.198 0.851 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.116 2.158 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.212 3.776 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.714 4.000 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.988 5.866 0.000 0.00 0.00 O+0 HETATM 14 P UNK 0 -0.197 7.234 0.000 0.00 0.00 P+0 HETATM 15 O UNK 0 -1.805 7.825 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -0.819 8.884 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 1.283 7.842 0.000 0.00 0.00 O+0 HETATM 18 P UNK 0 2.843 7.592 0.000 0.00 0.00 P+0 HETATM 19 O UNK 0 3.419 9.164 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 2.192 9.146 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 4.293 6.908 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 5.500 5.872 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.944 4.345 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.591 5.129 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 8.499 6.751 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 9.839 7.725 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 10.230 9.285 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 11.205 6.961 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.660 7.500 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 13.539 6.206 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 14.848 7.064 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 15.870 5.877 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 17.157 6.772 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 18.302 5.710 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 19.629 6.536 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 20.856 5.566 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 22.222 6.328 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 23.480 5.399 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 24.862 6.133 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 26.133 5.219 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 27.524 5.940 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 28.807 5.039 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 30.209 5.740 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 31.526 4.887 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 32.953 5.544 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 34.360 4.844 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 35.876 5.257 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 37.192 4.363 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 37.033 2.784 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 38.588 5.129 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 40.014 4.480 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 6.871 3.058 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 7.667 1.689 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 9.306 1.431 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 8.139 0.172 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 7.149 -1.060 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 5.745 -1.827 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4.155 -2.060 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 2.587 -1.798 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 1.051 -1.341 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.182 0.018 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 1.575 0.769 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 2.935 0.015 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 2.922 1.572 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 3.174 3.124 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 4.634 2.477 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 2.025 4.118 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 3.254 5.092 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 4.493 6.074 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 5.659 7.416 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 7.119 6.336 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 6.020 9.180 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 6.419 10.877 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.883 12.377 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 6.702 13.692 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 5.978 15.051 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.043 4.868 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -2.457 6.068 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 0.655 4.912 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 0.785 6.456 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 61 CONECT 10 9 11 CONECT 11 10 12 77 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 17 CONECT 15 14 CONECT 16 14 CONECT 17 14 18 CONECT 18 17 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 22 CONECT 22 21 23 CONECT 23 22 24 52 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 CONECT 52 23 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 9 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 79 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 CONECT 77 11 78 79 CONECT 78 77 CONECT 79 77 67 80 CONECT 80 79 MASTER 0 0 0 0 0 0 0 0 80 0 164 0 END 3D PDB for HMDB0293179 (CDP-DG(a-25:0/PGE2))COMPND HMDB0293179 HETATM 1 C1 UNL 1 -18.201 1.746 1.479 1.00 0.00 C HETATM 2 C2 UNL 1 -17.277 2.699 0.752 1.00 0.00 C HETATM 3 C3 UNL 1 -17.063 2.104 -0.646 1.00 0.00 C HETATM 4 C4 UNL 1 -16.447 0.756 -0.447 1.00 0.00 C HETATM 5 C5 UNL 1 -16.174 0.039 -1.748 1.00 0.00 C HETATM 6 C6 UNL 1 -15.238 0.794 -2.642 1.00 0.00 C HETATM 7 O1 UNL 1 -15.084 0.003 -3.805 1.00 0.00 O HETATM 8 C7 UNL 1 -13.916 1.039 -2.051 1.00 0.00 C HETATM 9 C8 UNL 1 -13.138 0.066 -1.562 1.00 0.00 C HETATM 10 C9 UNL 1 -11.801 0.339 -0.968 1.00 0.00 C HETATM 11 C10 UNL 1 -10.793 -0.442 -1.799 1.00 0.00 C HETATM 12 O2 UNL 1 -10.787 -1.788 -1.460 1.00 0.00 O HETATM 13 C11 UNL 1 -9.430 0.181 -1.788 1.00 0.00 C HETATM 14 O3 UNL 1 -9.034 0.613 -3.072 1.00 0.00 O HETATM 15 C12 UNL 1 -8.374 -0.802 -1.324 1.00 0.00 C HETATM 16 C13 UNL 1 -7.392 -1.146 -2.424 1.00 0.00 C HETATM 17 O4 UNL 1 -6.140 -0.633 -2.067 1.00 0.00 O HETATM 18 P1 UNL 1 -5.139 -0.455 -3.444 1.00 0.00 P HETATM 19 O5 UNL 1 -4.291 0.760 -3.240 1.00 0.00 O HETATM 20 O6 UNL 1 -6.195 -0.251 -4.770 1.00 0.00 O HETATM 21 O7 UNL 1 -4.271 -1.872 -3.602 1.00 0.00 O HETATM 22 P2 UNL 1 -2.820 -1.886 -2.778 1.00 0.00 P HETATM 23 O8 UNL 1 -2.243 -3.297 -2.904 1.00 0.00 O HETATM 24 O9 UNL 1 -1.679 -0.839 -3.484 1.00 0.00 O HETATM 25 O10 UNL 1 -2.971 -1.523 -1.138 1.00 0.00 O HETATM 26 C14 UNL 1 -1.706 -1.294 -0.630 1.00 0.00 C HETATM 27 C15 UNL 1 -1.609 0.118 -0.095 1.00 0.00 C HETATM 28 C16 UNL 1 -0.347 0.792 -0.574 1.00 0.00 C HETATM 29 O11 UNL 1 0.837 0.159 -0.168 1.00 0.00 O HETATM 30 C17 UNL 1 1.214 -0.024 1.127 1.00 0.00 C HETATM 31 O12 UNL 1 0.466 0.395 2.056 1.00 0.00 O HETATM 32 C18 UNL 1 2.465 -0.693 1.574 1.00 0.00 C HETATM 33 C19 UNL 1 3.349 -1.152 0.468 1.00 0.00 C HETATM 34 C20 UNL 1 3.843 -0.085 -0.450 1.00 0.00 C HETATM 35 C21 UNL 1 4.651 0.980 0.196 1.00 0.00 C HETATM 36 C22 UNL 1 5.908 0.510 0.862 1.00 0.00 C HETATM 37 C23 UNL 1 6.857 -0.162 -0.102 1.00 0.00 C HETATM 38 C24 UNL 1 8.092 -0.572 0.682 1.00 0.00 C HETATM 39 C25 UNL 1 9.103 -1.259 -0.216 1.00 0.00 C HETATM 40 C26 UNL 1 10.302 -1.615 0.646 1.00 0.00 C HETATM 41 C27 UNL 1 11.367 -2.313 -0.181 1.00 0.00 C HETATM 42 C28 UNL 1 11.854 -1.470 -1.311 1.00 0.00 C HETATM 43 C29 UNL 1 12.473 -0.157 -0.880 1.00 0.00 C HETATM 44 C30 UNL 1 13.669 -0.377 0.010 1.00 0.00 C HETATM 45 C31 UNL 1 14.283 0.921 0.457 1.00 0.00 C HETATM 46 C32 UNL 1 14.736 1.724 -0.757 1.00 0.00 C HETATM 47 C33 UNL 1 15.355 2.999 -0.373 1.00 0.00 C HETATM 48 C34 UNL 1 16.624 3.068 0.371 1.00 0.00 C HETATM 49 C35 UNL 1 17.887 2.667 -0.245 1.00 0.00 C HETATM 50 C36 UNL 1 18.185 1.300 -0.672 1.00 0.00 C HETATM 51 C37 UNL 1 18.218 0.323 0.475 1.00 0.00 C HETATM 52 C38 UNL 1 18.546 -1.081 0.002 1.00 0.00 C HETATM 53 C39 UNL 1 17.535 -1.585 -0.985 1.00 0.00 C HETATM 54 C40 UNL 1 18.501 -1.963 1.249 1.00 0.00 C HETATM 55 C41 UNL 1 18.818 -3.391 0.869 1.00 0.00 C HETATM 56 O13 UNL 1 -2.749 0.828 -0.551 1.00 0.00 O HETATM 57 C42 UNL 1 -3.105 2.084 -0.084 1.00 0.00 C HETATM 58 O14 UNL 1 -3.611 2.892 -0.903 1.00 0.00 O HETATM 59 C43 UNL 1 -2.923 2.520 1.309 1.00 0.00 C HETATM 60 C44 UNL 1 -4.029 3.454 1.768 1.00 0.00 C HETATM 61 C45 UNL 1 -5.397 2.921 1.472 1.00 0.00 C HETATM 62 C46 UNL 1 -5.860 2.111 2.624 1.00 0.00 C HETATM 63 C47 UNL 1 -7.118 1.805 2.848 1.00 0.00 C HETATM 64 C48 UNL 1 -8.075 1.383 1.764 1.00 0.00 C HETATM 65 C49 UNL 1 -8.636 0.007 2.026 1.00 0.00 C HETATM 66 C50 UNL 1 -10.105 -0.006 2.178 1.00 0.00 C HETATM 67 O15 UNL 1 -10.617 -0.741 3.034 1.00 0.00 O HETATM 68 C51 UNL 1 -11.045 0.804 1.376 1.00 0.00 C HETATM 69 C52 UNL 1 -11.819 -0.135 0.474 1.00 0.00 C HETATM 70 O16 UNL 1 -13.145 -0.241 0.919 1.00 0.00 O HETATM 71 C53 UNL 1 -8.167 -0.978 0.968 1.00 0.00 C HETATM 72 N1 UNL 1 -7.201 -1.932 1.499 1.00 0.00 N HETATM 73 C54 UNL 1 -7.590 -3.097 2.055 1.00 0.00 C HETATM 74 C55 UNL 1 -6.705 -4.024 2.567 1.00 0.00 C HETATM 75 C56 UNL 1 -5.343 -3.758 2.515 1.00 0.00 C HETATM 76 N2 UNL 1 -4.378 -4.667 3.023 1.00 0.00 N HETATM 77 N3 UNL 1 -4.988 -2.580 1.950 1.00 0.00 N HETATM 78 C57 UNL 1 -5.876 -1.698 1.460 1.00 0.00 C HETATM 79 O17 UNL 1 -5.432 -0.641 0.960 1.00 0.00 O HETATM 80 O18 UNL 1 -7.708 -0.344 -0.179 1.00 0.00 O HETATM 81 H1 UNL 1 -18.945 2.305 2.095 1.00 0.00 H HETATM 82 H2 UNL 1 -18.818 1.140 0.763 1.00 0.00 H HETATM 83 H3 UNL 1 -17.647 1.021 2.094 1.00 0.00 H HETATM 84 H4 UNL 1 -17.744 3.690 0.693 1.00 0.00 H HETATM 85 H5 UNL 1 -16.286 2.723 1.288 1.00 0.00 H HETATM 86 H6 UNL 1 -16.369 2.781 -1.175 1.00 0.00 H HETATM 87 H7 UNL 1 -18.069 2.065 -1.111 1.00 0.00 H HETATM 88 H8 UNL 1 -15.531 0.895 0.168 1.00 0.00 H HETATM 89 H9 UNL 1 -17.143 0.142 0.160 1.00 0.00 H HETATM 90 H10 UNL 1 -15.809 -0.977 -1.609 1.00 0.00 H HETATM 91 H11 UNL 1 -17.149 -0.030 -2.275 1.00 0.00 H HETATM 92 H12 UNL 1 -15.652 1.751 -3.000 1.00 0.00 H HETATM 93 H13 UNL 1 -14.844 -0.942 -3.543 1.00 0.00 H HETATM 94 H14 UNL 1 -13.503 2.053 -1.986 1.00 0.00 H HETATM 95 H15 UNL 1 -13.545 -0.942 -1.624 1.00 0.00 H HETATM 96 H16 UNL 1 -11.573 1.408 -1.041 1.00 0.00 H HETATM 97 H17 UNL 1 -11.164 -0.390 -2.858 1.00 0.00 H HETATM 98 H18 UNL 1 -11.696 -2.144 -1.651 1.00 0.00 H HETATM 99 H19 UNL 1 -9.362 1.072 -1.139 1.00 0.00 H HETATM 100 H20 UNL 1 -9.716 1.204 -3.483 1.00 0.00 H HETATM 101 H21 UNL 1 -8.880 -1.749 -1.042 1.00 0.00 H HETATM 102 H22 UNL 1 -7.728 -0.765 -3.415 1.00 0.00 H HETATM 103 H23 UNL 1 -7.289 -2.254 -2.559 1.00 0.00 H HETATM 104 H24 UNL 1 -6.326 0.706 -4.989 1.00 0.00 H HETATM 105 H25 UNL 1 -2.142 -0.102 -3.977 1.00 0.00 H HETATM 106 H26 UNL 1 -0.919 -1.403 -1.408 1.00 0.00 H HETATM 107 H27 UNL 1 -1.443 -2.013 0.169 1.00 0.00 H HETATM 108 H28 UNL 1 -1.571 0.064 1.006 1.00 0.00 H HETATM 109 H29 UNL 1 -0.319 0.799 -1.700 1.00 0.00 H HETATM 110 H30 UNL 1 -0.364 1.865 -0.290 1.00 0.00 H HETATM 111 H31 UNL 1 3.008 -0.075 2.340 1.00 0.00 H HETATM 112 H32 UNL 1 2.139 -1.604 2.133 1.00 0.00 H HETATM 113 H33 UNL 1 2.792 -1.935 -0.099 1.00 0.00 H HETATM 114 H34 UNL 1 4.198 -1.708 0.948 1.00 0.00 H HETATM 115 H35 UNL 1 4.444 -0.584 -1.244 1.00 0.00 H HETATM 116 H36 UNL 1 2.988 0.371 -0.986 1.00 0.00 H HETATM 117 H37 UNL 1 4.979 1.679 -0.627 1.00 0.00 H HETATM 118 H38 UNL 1 4.093 1.611 0.902 1.00 0.00 H HETATM 119 H39 UNL 1 5.706 -0.242 1.668 1.00 0.00 H HETATM 120 H40 UNL 1 6.458 1.339 1.346 1.00 0.00 H HETATM 121 H41 UNL 1 6.425 -1.095 -0.526 1.00 0.00 H HETATM 122 H42 UNL 1 7.210 0.538 -0.888 1.00 0.00 H HETATM 123 H43 UNL 1 8.516 0.317 1.157 1.00 0.00 H HETATM 124 H44 UNL 1 7.755 -1.295 1.454 1.00 0.00 H HETATM 125 H45 UNL 1 8.645 -2.172 -0.638 1.00 0.00 H HETATM 126 H46 UNL 1 9.367 -0.531 -1.005 1.00 0.00 H HETATM 127 H47 UNL 1 9.963 -2.336 1.412 1.00 0.00 H HETATM 128 H48 UNL 1 10.714 -0.742 1.160 1.00 0.00 H HETATM 129 H49 UNL 1 12.194 -2.560 0.490 1.00 0.00 H HETATM 130 H50 UNL 1 10.908 -3.218 -0.588 1.00 0.00 H HETATM 131 H51 UNL 1 12.650 -2.038 -1.837 1.00 0.00 H HETATM 132 H52 UNL 1 11.060 -1.225 -2.036 1.00 0.00 H HETATM 133 H53 UNL 1 11.742 0.544 -0.460 1.00 0.00 H HETATM 134 H54 UNL 1 12.856 0.300 -1.833 1.00 0.00 H HETATM 135 H55 UNL 1 13.379 -0.940 0.937 1.00 0.00 H HETATM 136 H56 UNL 1 14.390 -1.008 -0.540 1.00 0.00 H HETATM 137 H57 UNL 1 15.126 0.794 1.136 1.00 0.00 H HETATM 138 H58 UNL 1 13.504 1.554 0.981 1.00 0.00 H HETATM 139 H59 UNL 1 15.366 1.089 -1.378 1.00 0.00 H HETATM 140 H60 UNL 1 13.780 1.987 -1.315 1.00 0.00 H HETATM 141 H61 UNL 1 14.566 3.603 0.202 1.00 0.00 H HETATM 142 H62 UNL 1 15.465 3.663 -1.317 1.00 0.00 H HETATM 143 H63 UNL 1 16.762 4.158 0.711 1.00 0.00 H HETATM 144 H64 UNL 1 16.490 2.544 1.376 1.00 0.00 H HETATM 145 H65 UNL 1 18.713 2.967 0.500 1.00 0.00 H HETATM 146 H66 UNL 1 18.112 3.418 -1.100 1.00 0.00 H HETATM 147 H67 UNL 1 17.596 0.876 -1.494 1.00 0.00 H HETATM 148 H68 UNL 1 19.252 1.303 -1.116 1.00 0.00 H HETATM 149 H69 UNL 1 19.056 0.656 1.153 1.00 0.00 H HETATM 150 H70 UNL 1 17.312 0.376 1.062 1.00 0.00 H HETATM 151 H71 UNL 1 19.571 -1.110 -0.439 1.00 0.00 H HETATM 152 H72 UNL 1 17.133 -2.577 -0.634 1.00 0.00 H HETATM 153 H73 UNL 1 16.694 -0.879 -1.048 1.00 0.00 H HETATM 154 H74 UNL 1 18.053 -1.708 -1.969 1.00 0.00 H HETATM 155 H75 UNL 1 17.505 -1.855 1.687 1.00 0.00 H HETATM 156 H76 UNL 1 19.297 -1.609 1.930 1.00 0.00 H HETATM 157 H77 UNL 1 19.464 -3.370 -0.048 1.00 0.00 H HETATM 158 H78 UNL 1 19.381 -3.875 1.683 1.00 0.00 H HETATM 159 H79 UNL 1 17.908 -3.995 0.692 1.00 0.00 H HETATM 160 H80 UNL 1 -1.976 3.113 1.354 1.00 0.00 H HETATM 161 H81 UNL 1 -2.790 1.672 2.009 1.00 0.00 H HETATM 162 H82 UNL 1 -3.858 4.451 1.317 1.00 0.00 H HETATM 163 H83 UNL 1 -3.918 3.552 2.877 1.00 0.00 H HETATM 164 H84 UNL 1 -5.398 2.311 0.537 1.00 0.00 H HETATM 165 H85 UNL 1 -6.066 3.811 1.320 1.00 0.00 H HETATM 166 H86 UNL 1 -5.117 1.737 3.343 1.00 0.00 H HETATM 167 H87 UNL 1 -7.535 1.843 3.853 1.00 0.00 H HETATM 168 H88 UNL 1 -7.550 1.353 0.776 1.00 0.00 H HETATM 169 H89 UNL 1 -8.838 2.174 1.719 1.00 0.00 H HETATM 170 H90 UNL 1 -8.191 -0.342 2.981 1.00 0.00 H HETATM 171 H91 UNL 1 -11.767 1.261 2.116 1.00 0.00 H HETATM 172 H92 UNL 1 -10.596 1.638 0.842 1.00 0.00 H HETATM 173 H93 UNL 1 -11.420 -1.169 0.479 1.00 0.00 H HETATM 174 H94 UNL 1 -13.266 0.114 1.825 1.00 0.00 H HETATM 175 H95 UNL 1 -9.064 -1.564 0.671 1.00 0.00 H HETATM 176 H96 UNL 1 -8.670 -3.297 2.090 1.00 0.00 H HETATM 177 H97 UNL 1 -7.034 -4.960 3.013 1.00 0.00 H HETATM 178 H98 UNL 1 -3.705 -5.129 2.378 1.00 0.00 H HETATM 179 H99 UNL 1 -4.337 -4.875 4.022 1.00 0.00 H CONECT 1 2 81 82 83 CONECT 2 3 84 85 CONECT 3 4 86 87 CONECT 4 5 88 89 CONECT 5 6 90 91 CONECT 6 7 8 92 CONECT 7 93 CONECT 8 9 9 94 CONECT 9 10 95 CONECT 10 11 69 96 CONECT 11 12 13 97 CONECT 12 98 CONECT 13 14 15 99 CONECT 14 100 CONECT 15 16 80 101 CONECT 16 17 102 103 CONECT 17 18 CONECT 18 19 19 20 21 CONECT 20 104 CONECT 21 22 CONECT 22 23 23 24 25 CONECT 24 105 CONECT 25 26 CONECT 26 27 106 107 CONECT 27 28 56 108 CONECT 28 29 109 110 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 111 112 CONECT 33 34 113 114 CONECT 34 35 115 116 CONECT 35 36 117 118 CONECT 36 37 119 120 CONECT 37 38 121 122 CONECT 38 39 123 124 CONECT 39 40 125 126 CONECT 40 41 127 128 CONECT 41 42 129 130 CONECT 42 43 131 132 CONECT 43 44 133 134 CONECT 44 45 135 136 CONECT 45 46 137 138 CONECT 46 47 139 140 CONECT 47 48 141 142 CONECT 48 49 143 144 CONECT 49 50 145 146 CONECT 50 51 147 148 CONECT 51 52 149 150 CONECT 52 53 54 151 CONECT 53 152 153 154 CONECT 54 55 155 156 CONECT 55 157 158 159 CONECT 56 57 CONECT 57 58 58 59 CONECT 59 60 160 161 CONECT 60 61 162 163 CONECT 61 62 164 165 CONECT 62 63 63 166 CONECT 63 64 167 CONECT 64 65 168 169 CONECT 65 66 71 170 CONECT 66 67 67 68 CONECT 68 69 171 172 CONECT 69 70 173 CONECT 70 174 CONECT 71 72 80 175 CONECT 72 73 78 CONECT 73 74 74 176 CONECT 74 75 177 CONECT 75 76 77 77 CONECT 76 178 179 CONECT 77 78 CONECT 78 79 79 END SMILES for HMDB0293179 (CDP-DG(a-25:0/PGE2))CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O INCHI for HMDB0293179 (CDP-DG(a-25:0/PGE2))InChI=1S/C57H99N3O18P2/c1-4-6-25-31-44(61)35-36-46-48(62)39-49(63)47-32-27-23-24-29-34-53(65)76-45(40-73-52(64)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-43(3)5-2)41-74-79(69,70)78-80(71,72)75-42-50(55(67)54(46)66)77-56(47)60-38-37-51(58)59-57(60)68/h23,27,35-38,43-48,50,54-56,61-62,66-67H,4-22,24-26,28-34,39-42H2,1-3H3,(H,69,70)(H,71,72)(H2,58,59,68)/b27-23-,36-35?/t43?,44-,45+,46-,47-,48+,50+,54-,55+,56+/m0/s1 3D Structure for HMDB0293179 (CDP-DG(a-25:0/PGE2)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H99N3O18P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1176.37 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1175.639887356 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 22-methyltetracosanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 22-methyltetracosanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H99N3O18P2/c1-4-6-25-31-44(61)35-36-46-48(62)39-49(63)47-32-27-23-24-29-34-53(65)76-45(40-73-52(64)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-43(3)5-2)41-74-79(69,70)78-80(71,72)75-42-50(55(67)54(46)66)77-56(47)60-38-37-51(58)59-57(60)68/h23,27,35-38,43-48,50,54-56,61-62,66-67H,4-22,24-26,28-34,39-42H2,1-3H3,(H,69,70)(H,71,72)(H2,58,59,68)/b27-23-,36-35?/t43?,44-,45+,46-,47-,48+,50+,54-,55+,56+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZHJJDPZEXQNIOB-BYLMKEOXSA-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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