Showing metabocard for CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4) (HMDB0292565)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-17 08:17:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:08:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0292565 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4) is an oxidized CDP-diacylglycerol (CDP-DG). Oxidized CDP-diacylglycerols are glycerophospholipids in which a cytidine diphosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized CDP-diacylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4), in particular, consists of one chain of one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl at the C-1 position and one chain of Leukotriene E4 at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized CDP-DGs can be synthesized via three different routes. In one route, the oxidized CDP-DG is synthetized de novo following the same mechanisms as for CDP-DGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the CDP-DG backbone, mainly through the action of LOX (PMID: 33329396 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0292565 (CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4))
Mrv1652309172110182D
82 83 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0292565 (CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4))HMDB0292565
RDKit 3D
CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4)
170171 0 0 0 0 0 0 0 0999 V2000
0.1822 3.1297 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6203 -2.2027 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4482 -0.0410 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 -1.2195 4.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 1.6970 3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4966 0.5676 5.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 3.4994 4.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3578 4.3029 5.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6730 1.3184 6.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 2.7951 7.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 3.5850 6.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1661 1.8150 5.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 -0.0435 5.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4810 -0.4492 5.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2190 -1.1476 3.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9431 0.6259 3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 -0.7405 3.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 1.0126 3.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 -1.3501 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1797 0.3614 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 -1.2912 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9085 0.3975 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0491 0.0577 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -3.2081 4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 -4.8071 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4267 -4.0009 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7791 -2.8618 2.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5686 -5.7650 3.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0788 -5.0424 3.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 -5.6268 5.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2489 -4.5148 5.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1178 -3.6054 7.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
29 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
33 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 2 0
43 44 1 0
44 45 1 0
44 46 2 0
46 47 1 0
47 48 2 0
40 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
26 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
67 68 1 0
68 69 2 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
60 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
51 38 1 0
47 41 1 0
1 83 1 0
1 84 1 0
1 85 1 0
2 86 1 0
2 87 1 0
3 88 1 0
4 89 1 0
5 90 1 0
5 91 1 0
6 92 1 0
7 93 1 0
8 94 1 0
8 95 1 0
9 96 1 0
10 97 1 0
11 98 1 0
11 99 1 0
12100 1 0
13101 1 0
14102 1 0
14103 1 0
15104 1 0
16105 1 0
17106 1 0
17107 1 0
18108 1 0
18109 1 0
19110 1 0
19111 1 0
20112 1 0
20113 1 0
21114 1 0
21115 1 0
25116 1 0
25117 1 0
26118 1 1
27119 1 0
27120 1 0
31121 1 0
35122 1 0
37123 1 0
37124 1 0
38125 1 1
40126 1 1
42127 1 0
43128 1 0
45129 1 0
45130 1 0
49131 1 6
50132 1 0
51133 1 1
52134 1 0
56135 1 6
57136 1 0
57137 1 0
58138 1 0
58139 1 0
60140 1 6
61141 1 0
62142 1 0
63143 1 0
64144 1 0
65145 1 0
66146 1 0
67147 1 0
67148 1 0
68149 1 0
69150 1 0
70151 1 0
70152 1 0
71153 1 0
71154 1 0
72155 1 0
72156 1 0
73157 1 0
73158 1 0
74159 1 0
74160 1 0
74161 1 0
75162 1 1
76163 1 0
77164 1 0
77165 1 0
78166 1 0
78167 1 0
79168 1 0
79169 1 0
82170 1 0
M END
3D SDF for HMDB0292565 (CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4))
Mrv1652309172110182D
82 83 0 0 1 0 999 V2000
-15.3190 1.1198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.7552 0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9517 0.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.3879 0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5844 0.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6277 -0.6871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.4312 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9950 -0.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0639 -1.2895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2452 -1.1874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8952 -1.9345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0851 -2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5450 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7348 -1.6226 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-8.9247 -1.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5789 -0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8908 -2.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2671 -2.9729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-9.8072 -3.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6435 -3.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7270 -2.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9169 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3768 -1.8815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6468 -1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1068 -0.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3768 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1869 0.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8367 0.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1068 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5667 2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8367 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2966 3.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5667 4.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3768 4.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9169 4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6468 3.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1869 2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9971 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2671 3.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0772 3.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6173 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4275 3.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9676 2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6975 1.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2376 1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9676 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1574 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8874 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5667 -2.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0266 -1.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2966 -0.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2164 -1.5697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9464 -2.3492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6764 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 -1.1019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 -0.4783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5160 -0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 -0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6257 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 0.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0856 3.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 4.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4358 4.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2459 5.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 0.3013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4063 0.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0561 0.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7860 2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0561 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 3.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5160 3.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4975 -2.4982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3955 -3.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2198 -2.0996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9669 -2.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
2 8 1 0 0 0 0
9 6 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
23 49 1 1 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 6 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
56 55 1 1 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
56 71 1 0 0 0 0
71 72 1 1 0 0 0
71 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 2 0 0 0 0
76 78 1 0 0 0 0
11 79 1 0 0 0 0
79 80 1 1 0 0 0
79 81 1 0 0 0 0
9 81 1 0 0 0 0
81 82 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0292565
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)[C@@H](O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C57H88N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-52(65)74-41-45(42-75-80(70,71)79-81(72,73)76-43-48-53(66)54(67)55(78-48)61-40-39-50(59)60-57(61)69)77-56(68)46(58)44-82-49(47(62)35-34-37-51(63)64)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-26,28,30,32,36,39-40,45-49,53-55,62,66-67H,3-4,6,8-10,15-16,19,22,27,29,31,33-35,37-38,41-44,58H2,1-2H3,(H,63,64)(H,70,71)(H,72,73)(H2,59,60,69)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,36-32+/t45-,46+,47+,48-,49-,53-,54-,55-/m1/s1
> <INCHI_KEY>
GGPDSSORYDMOPW-VJUSBUAVSA-N
> <FORMULA>
C57H88N4O18P2S
> <MOLECULAR_WEIGHT>
1211.35
> <EXACT_MASS>
1210.52895718
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
126.05790269291583
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
3.93
> <JCHEM_LOGP>
7.285087132805343
> <ALOGPS_LOGS>
-5.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.8609627094683763
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03203983071634742
> <JCHEM_PKA_STRONGEST_BASIC>
7.029045478831094
> <JCHEM_POLAR_SURFACE_AREA>
346.82000000000005
> <JCHEM_REFRACTIVITY>
323.93559999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.51e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0292565 (CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4))HMDB0292565
RDKit 3D
CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4)
170171 0 0 0 0 0 0 0 0999 V2000
0.1822 3.1297 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 3.2613 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1887 4.4434 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8315 5.4092 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 5.4415 2.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6247 5.4589 2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 6.3681 3.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 7.6114 3.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3901 8.7112 3.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 9.6606 2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 10.0312 2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3243 9.3582 3.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 8.7779 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 8.6943 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2138 9.3730 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 8.7095 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2026 7.2828 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 6.8513 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 5.3518 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 4.7587 -3.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 3.2605 -2.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 2.5099 -4.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2610 2.9829 -5.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2710 1.1373 -4.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2226 0.1650 -5.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2520 -1.1881 -4.2234 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7543 -2.3262 -5.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6202 -3.4364 -4.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 -4.7846 -4.9492 P 0 0 0 0 0 5 0 0 0 0 0 0
-1.0093 -5.9249 -4.8102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -4.4110 -6.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 -5.2464 -4.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 -5.4902 -2.5533 P 0 0 0 0 0 5 0 0 0 0 0 0
2.2825 -6.4805 -2.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4767 -4.0624 -1.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -6.2114 -2.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -7.1609 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 -7.7779 -0.9810 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0236 -8.4060 -2.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2499 -8.9079 -1.6782 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9945 -9.6222 -2.6603 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2711 -9.2590 -3.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0014 -9.9385 -3.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4400 -11.0433 -4.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2165 -11.7348 -5.5643 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1898 -11.3696 -4.2406 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 -10.6836 -3.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3048 -11.0480 -3.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 -9.7139 -0.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7377 -9.5600 0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 -8.9732 -0.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6564 -8.4984 1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4925 -1.2918 -3.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7695 -0.9987 -2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 -0.5825 -1.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3990 2.5568 6.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 1.6023 5.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1708 6.2536 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6190 6.3042 2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1587 4.5752 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5291 8.6741 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 10.3859 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 10.1548 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3477 11.1553 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 9.3348 4.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5453 8.3066 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 9.1268 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0855 -3.9908 -6.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6730 1.3184 6.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 2.7951 7.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 3.5850 6.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1661 1.8150 5.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9431 0.6259 3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3950 1.0126 3.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6184 -1.2912 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9085 0.3975 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0788 -5.0424 3.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2489 -4.5148 5.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1178 -3.6054 7.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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82170 1 0
M END
PDB for HMDB0292565 (CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4))HEADER PROTEIN 17-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-SEP-21 0 HETATM 1 N UNK 0 -28.595 2.090 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 -27.543 0.966 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -26.043 1.315 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -24.991 0.191 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -23.491 0.540 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 -25.438 -1.283 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -26.938 -1.632 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -27.991 -0.508 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -24.386 -2.407 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -22.858 -2.216 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -22.204 -3.611 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -20.692 -3.902 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -19.684 -2.738 0.000 0.00 0.00 O+0 HETATM 14 P UNK 0 -18.172 -3.029 0.000 0.00 0.00 P+0 HETATM 15 O UNK 0 -16.659 -3.320 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -17.881 -1.517 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -18.463 -4.541 0.000 0.00 0.00 O+0 HETATM 18 P UNK 0 -17.299 -5.549 0.000 0.00 0.00 P+0 HETATM 19 O UNK 0 -18.307 -6.713 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -16.134 -6.557 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 -16.290 -4.385 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -14.778 -4.676 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.770 -3.512 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.274 -2.057 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -13.266 -0.893 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -13.770 0.562 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -15.282 0.853 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -12.762 1.726 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -13.266 3.182 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -12.258 4.346 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -12.762 5.801 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.754 6.965 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -12.258 8.420 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -13.770 8.711 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -14.778 7.547 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -14.274 6.092 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -15.282 4.928 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -16.795 5.219 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -17.299 6.674 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -18.811 6.965 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -19.819 5.801 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -21.331 6.092 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -22.339 4.928 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -21.835 3.473 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -22.844 2.309 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -22.339 0.853 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -20.827 0.562 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -20.323 -0.893 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -12.258 -3.803 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -11.250 -2.639 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -11.754 -1.184 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -9.737 -2.930 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 -9.233 -4.385 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 -8.729 -1.766 0.000 0.00 0.00 C+0 HETATM 55 S UNK 0 -7.217 -2.057 0.000 0.00 0.00 S+0 HETATM 56 C UNK 0 -6.209 -0.893 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.697 -1.184 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.688 -0.020 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.176 -0.311 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.168 0.853 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.344 0.562 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 1.352 1.726 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 0.848 3.182 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 1.857 4.346 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 1.352 5.801 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.160 6.092 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.664 7.547 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.176 7.838 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.680 9.293 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.192 9.584 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.713 0.562 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -8.225 0.853 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -5.705 1.726 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.209 3.182 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.201 4.346 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.705 5.801 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.217 6.092 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -4.697 6.965 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -23.329 -4.663 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -23.138 -6.192 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -24.677 -3.919 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -26.072 -4.573 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 81 CONECT 10 9 11 CONECT 11 10 12 79 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 49 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 CONECT 49 23 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 CONECT 56 55 57 71 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 CONECT 71 56 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 CONECT 79 11 80 81 CONECT 80 79 CONECT 81 79 9 82 CONECT 82 81 MASTER 0 0 0 0 0 0 0 0 82 0 166 0 END 3D PDB for HMDB0292565 (CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4))COMPND HMDB0292565 HETATM 1 C1 UNL 1 0.182 3.130 1.119 1.00 0.00 C HETATM 2 C2 UNL 1 1.696 3.261 1.225 1.00 0.00 C HETATM 3 C3 UNL 1 2.189 4.443 0.521 1.00 0.00 C HETATM 4 C4 UNL 1 2.832 5.409 1.101 1.00 0.00 C HETATM 5 C5 UNL 1 3.146 5.442 2.549 1.00 0.00 C HETATM 6 C6 UNL 1 4.625 5.459 2.694 1.00 0.00 C HETATM 7 C7 UNL 1 5.334 6.368 3.257 1.00 0.00 C HETATM 8 C8 UNL 1 4.754 7.611 3.885 1.00 0.00 C HETATM 9 C9 UNL 1 5.390 8.711 3.111 1.00 0.00 C HETATM 10 C10 UNL 1 4.788 9.661 2.531 1.00 0.00 C HETATM 11 C11 UNL 1 3.408 10.031 2.410 1.00 0.00 C HETATM 12 C12 UNL 1 2.324 9.358 3.065 1.00 0.00 C HETATM 13 C13 UNL 1 1.289 8.778 2.529 1.00 0.00 C HETATM 14 C14 UNL 1 1.023 8.694 1.092 1.00 0.00 C HETATM 15 C15 UNL 1 -0.214 9.373 0.643 1.00 0.00 C HETATM 16 C16 UNL 1 -1.204 8.710 0.106 1.00 0.00 C HETATM 17 C17 UNL 1 -1.203 7.283 -0.094 1.00 0.00 C HETATM 18 C18 UNL 1 -1.300 6.851 -1.580 1.00 0.00 C HETATM 19 C19 UNL 1 -1.294 5.352 -1.619 1.00 0.00 C HETATM 20 C20 UNL 1 -1.326 4.759 -3.019 1.00 0.00 C HETATM 21 C21 UNL 1 -1.302 3.261 -2.892 1.00 0.00 C HETATM 22 C22 UNL 1 -1.278 2.510 -4.156 1.00 0.00 C HETATM 23 O1 UNL 1 -1.261 2.983 -5.300 1.00 0.00 O HETATM 24 O2 UNL 1 -1.271 1.137 -4.048 1.00 0.00 O HETATM 25 C23 UNL 1 -1.223 0.165 -5.021 1.00 0.00 C HETATM 26 C24 UNL 1 -1.252 -1.188 -4.223 1.00 0.00 C HETATM 27 C25 UNL 1 -0.754 -2.326 -5.000 1.00 0.00 C HETATM 28 O3 UNL 1 -0.620 -3.436 -4.157 1.00 0.00 O HETATM 29 P1 UNL 1 -0.028 -4.785 -4.949 1.00 0.00 P HETATM 30 O4 UNL 1 -1.009 -5.925 -4.810 1.00 0.00 O HETATM 31 O5 UNL 1 0.202 -4.411 -6.573 1.00 0.00 O HETATM 32 O6 UNL 1 1.431 -5.246 -4.212 1.00 0.00 O HETATM 33 P2 UNL 1 1.201 -5.490 -2.553 1.00 0.00 P HETATM 34 O7 UNL 1 2.283 -6.481 -2.098 1.00 0.00 O HETATM 35 O8 UNL 1 1.477 -4.062 -1.741 1.00 0.00 O HETATM 36 O9 UNL 1 -0.262 -6.211 -2.219 1.00 0.00 O HETATM 37 C26 UNL 1 -0.217 -7.161 -1.202 1.00 0.00 C HETATM 38 C27 UNL 1 -1.577 -7.778 -0.981 1.00 0.00 C HETATM 39 O10 UNL 1 -2.024 -8.406 -2.174 1.00 0.00 O HETATM 40 C28 UNL 1 -3.250 -8.908 -1.678 1.00 0.00 C HETATM 41 N1 UNL 1 -3.995 -9.622 -2.660 1.00 0.00 N HETATM 42 C29 UNL 1 -5.271 -9.259 -3.001 1.00 0.00 C HETATM 43 C30 UNL 1 -6.001 -9.939 -3.949 1.00 0.00 C HETATM 44 C31 UNL 1 -5.440 -11.043 -4.599 1.00 0.00 C HETATM 45 N2 UNL 1 -6.217 -11.735 -5.564 1.00 0.00 N HETATM 46 N3 UNL 1 -4.190 -11.370 -4.241 1.00 0.00 N HETATM 47 C32 UNL 1 -3.496 -10.684 -3.307 1.00 0.00 C HETATM 48 O11 UNL 1 -2.305 -11.048 -3.012 1.00 0.00 O HETATM 49 C33 UNL 1 -2.824 -9.714 -0.484 1.00 0.00 C HETATM 50 O12 UNL 1 -3.738 -9.560 0.553 1.00 0.00 O HETATM 51 C34 UNL 1 -1.550 -8.973 -0.048 1.00 0.00 C HETATM 52 O13 UNL 1 -1.656 -8.498 1.256 1.00 0.00 O HETATM 53 O14 UNL 1 -2.493 -1.292 -3.591 1.00 0.00 O HETATM 54 C35 UNL 1 -2.770 -0.999 -2.277 1.00 0.00 C HETATM 55 O15 UNL 1 -1.845 -0.582 -1.542 1.00 0.00 O HETATM 56 C36 UNL 1 -4.124 -1.161 -1.724 1.00 0.00 C HETATM 57 N4 UNL 1 -4.902 -2.214 -2.323 1.00 0.00 N HETATM 58 C37 UNL 1 -4.191 -1.164 -0.253 1.00 0.00 C HETATM 59 S1 UNL 1 -3.224 -2.440 0.581 1.00 0.00 S HETATM 60 C38 UNL 1 -3.479 -2.217 2.397 1.00 0.00 C HETATM 61 C39 UNL 1 -3.017 -0.880 2.741 1.00 0.00 C HETATM 62 C40 UNL 1 -2.159 -0.503 3.649 1.00 0.00 C HETATM 63 C41 UNL 1 -1.852 0.940 3.810 1.00 0.00 C HETATM 64 C42 UNL 1 -0.957 1.351 4.714 1.00 0.00 C HETATM 65 C43 UNL 1 -0.687 2.768 4.846 1.00 0.00 C HETATM 66 C44 UNL 1 0.186 3.237 5.664 1.00 0.00 C HETATM 67 C45 UNL 1 1.003 2.334 6.552 1.00 0.00 C HETATM 68 C46 UNL 1 2.399 2.557 6.107 1.00 0.00 C HETATM 69 C47 UNL 1 3.136 1.602 5.600 1.00 0.00 C HETATM 70 C48 UNL 1 2.662 0.222 5.427 1.00 0.00 C HETATM 71 C49 UNL 1 2.639 -0.116 3.962 1.00 0.00 C HETATM 72 C50 UNL 1 3.995 -0.007 3.326 1.00 0.00 C HETATM 73 C51 UNL 1 3.879 -0.353 1.836 1.00 0.00 C HETATM 74 C52 UNL 1 5.189 -0.270 1.121 1.00 0.00 C HETATM 75 C53 UNL 1 -2.926 -3.369 3.153 1.00 0.00 C HETATM 76 O16 UNL 1 -3.649 -4.523 2.735 1.00 0.00 O HETATM 77 C54 UNL 1 -1.467 -3.672 2.889 1.00 0.00 C HETATM 78 C55 UNL 1 -1.024 -4.868 3.720 1.00 0.00 C HETATM 79 C56 UNL 1 -1.169 -4.650 5.201 1.00 0.00 C HETATM 80 C57 UNL 1 -0.346 -3.533 5.701 1.00 0.00 C HETATM 81 O17 UNL 1 0.457 -2.912 4.950 1.00 0.00 O HETATM 82 O18 UNL 1 -0.462 -3.159 7.030 1.00 0.00 O HETATM 83 H1 UNL 1 -0.037 2.642 0.142 1.00 0.00 H HETATM 84 H2 UNL 1 -0.317 4.096 1.205 1.00 0.00 H HETATM 85 H3 UNL 1 -0.172 2.507 1.975 1.00 0.00 H HETATM 86 H4 UNL 1 2.076 3.098 2.215 1.00 0.00 H HETATM 87 H5 UNL 1 2.097 2.373 0.621 1.00 0.00 H HETATM 88 H6 UNL 1 1.979 4.485 -0.588 1.00 0.00 H HETATM 89 H7 UNL 1 3.171 6.254 0.515 1.00 0.00 H HETATM 90 H8 UNL 1 2.727 4.567 3.107 1.00 0.00 H HETATM 91 H9 UNL 1 2.619 6.304 2.957 1.00 0.00 H HETATM 92 H10 UNL 1 5.159 4.575 2.252 1.00 0.00 H HETATM 93 H11 UNL 1 6.462 6.269 3.299 1.00 0.00 H HETATM 94 H12 UNL 1 3.680 7.538 3.822 1.00 0.00 H HETATM 95 H13 UNL 1 5.105 7.652 4.967 1.00 0.00 H HETATM 96 H14 UNL 1 6.529 8.674 3.046 1.00 0.00 H HETATM 97 H15 UNL 1 5.503 10.386 1.982 1.00 0.00 H HETATM 98 H16 UNL 1 3.140 10.155 1.301 1.00 0.00 H HETATM 99 H17 UNL 1 3.348 11.155 2.715 1.00 0.00 H HETATM 100 H18 UNL 1 2.329 9.335 4.191 1.00 0.00 H HETATM 101 H19 UNL 1 0.545 8.307 3.198 1.00 0.00 H HETATM 102 H20 UNL 1 1.832 9.127 0.438 1.00 0.00 H HETATM 103 H21 UNL 1 1.061 7.608 0.827 1.00 0.00 H HETATM 104 H22 UNL 1 -0.273 10.473 0.777 1.00 0.00 H HETATM 105 H23 UNL 1 -2.093 9.282 -0.215 1.00 0.00 H HETATM 106 H24 UNL 1 -2.231 6.913 0.299 1.00 0.00 H HETATM 107 H25 UNL 1 -0.426 6.665 0.324 1.00 0.00 H HETATM 108 H26 UNL 1 -0.446 7.247 -2.142 1.00 0.00 H HETATM 109 H27 UNL 1 -2.253 7.282 -1.930 1.00 0.00 H HETATM 110 H28 UNL 1 -2.166 4.963 -1.023 1.00 0.00 H HETATM 111 H29 UNL 1 -0.354 4.977 -1.129 1.00 0.00 H HETATM 112 H30 UNL 1 -0.423 5.059 -3.578 1.00 0.00 H HETATM 113 H31 UNL 1 -2.222 5.124 -3.521 1.00 0.00 H HETATM 114 H32 UNL 1 -2.196 2.946 -2.289 1.00 0.00 H HETATM 115 H33 UNL 1 -0.432 2.966 -2.240 1.00 0.00 H HETATM 116 H34 UNL 1 -2.109 0.200 -5.689 1.00 0.00 H HETATM 117 H35 UNL 1 -0.318 0.166 -5.654 1.00 0.00 H HETATM 118 H36 UNL 1 -0.491 -0.968 -3.380 1.00 0.00 H HETATM 119 H37 UNL 1 0.247 -2.049 -5.440 1.00 0.00 H HETATM 120 H38 UNL 1 -1.370 -2.599 -5.882 1.00 0.00 H HETATM 121 H39 UNL 1 1.086 -3.991 -6.747 1.00 0.00 H HETATM 122 H40 UNL 1 1.716 -4.138 -0.793 1.00 0.00 H HETATM 123 H41 UNL 1 0.482 -7.958 -1.514 1.00 0.00 H HETATM 124 H42 UNL 1 0.144 -6.760 -0.233 1.00 0.00 H HETATM 125 H43 UNL 1 -2.342 -7.082 -0.640 1.00 0.00 H HETATM 126 H44 UNL 1 -3.782 -8.000 -1.304 1.00 0.00 H HETATM 127 H45 UNL 1 -5.689 -8.413 -2.495 1.00 0.00 H HETATM 128 H46 UNL 1 -7.008 -9.660 -4.228 1.00 0.00 H HETATM 129 H47 UNL 1 -6.993 -12.368 -5.219 1.00 0.00 H HETATM 130 H48 UNL 1 -6.106 -11.685 -6.587 1.00 0.00 H HETATM 131 H49 UNL 1 -2.631 -10.773 -0.720 1.00 0.00 H HETATM 132 H50 UNL 1 -4.554 -9.158 0.168 1.00 0.00 H HETATM 133 H51 UNL 1 -0.638 -9.540 -0.246 1.00 0.00 H HETATM 134 H52 UNL 1 -0.860 -8.666 1.786 1.00 0.00 H HETATM 135 H53 UNL 1 -4.734 -0.201 -2.015 1.00 0.00 H HETATM 136 H54 UNL 1 -5.911 -2.018 -2.031 1.00 0.00 H HETATM 137 H55 UNL 1 -4.924 -2.160 -3.365 1.00 0.00 H HETATM 138 H56 UNL 1 -3.832 -0.173 0.114 1.00 0.00 H HETATM 139 H57 UNL 1 -5.248 -1.312 0.106 1.00 0.00 H HETATM 140 H58 UNL 1 -4.620 -2.203 2.505 1.00 0.00 H HETATM 141 H59 UNL 1 -3.448 -0.041 2.137 1.00 0.00 H HETATM 142 H60 UNL 1 -1.694 -1.219 4.278 1.00 0.00 H HETATM 143 H61 UNL 1 -2.338 1.697 3.212 1.00 0.00 H HETATM 144 H62 UNL 1 -0.497 0.568 5.287 1.00 0.00 H HETATM 145 H63 UNL 1 -1.252 3.499 4.220 1.00 0.00 H HETATM 146 H64 UNL 1 0.358 4.303 5.742 1.00 0.00 H HETATM 147 H65 UNL 1 0.673 1.318 6.591 1.00 0.00 H HETATM 148 H66 UNL 1 0.846 2.795 7.581 1.00 0.00 H HETATM 149 H67 UNL 1 2.809 3.585 6.221 1.00 0.00 H HETATM 150 H68 UNL 1 4.166 1.815 5.281 1.00 0.00 H HETATM 151 H69 UNL 1 1.723 -0.044 5.902 1.00 0.00 H HETATM 152 H70 UNL 1 3.481 -0.449 5.859 1.00 0.00 H HETATM 153 H71 UNL 1 2.219 -1.148 3.863 1.00 0.00 H HETATM 154 H72 UNL 1 1.943 0.626 3.483 1.00 0.00 H HETATM 155 H73 UNL 1 4.712 -0.740 3.733 1.00 0.00 H HETATM 156 H74 UNL 1 4.395 1.013 3.426 1.00 0.00 H HETATM 157 H75 UNL 1 3.441 -1.350 1.737 1.00 0.00 H HETATM 158 H76 UNL 1 3.180 0.361 1.344 1.00 0.00 H HETATM 159 H77 UNL 1 5.618 -1.291 1.090 1.00 0.00 H HETATM 160 H78 UNL 1 5.908 0.397 1.618 1.00 0.00 H HETATM 161 H79 UNL 1 5.049 0.058 0.059 1.00 0.00 H HETATM 162 H80 UNL 1 -3.088 -3.208 4.230 1.00 0.00 H HETATM 163 H81 UNL 1 -3.261 -4.807 1.864 1.00 0.00 H HETATM 164 H82 UNL 1 -1.427 -4.001 1.821 1.00 0.00 H HETATM 165 H83 UNL 1 -0.779 -2.862 2.995 1.00 0.00 H HETATM 166 H84 UNL 1 -1.569 -5.765 3.401 1.00 0.00 H HETATM 167 H85 UNL 1 0.079 -5.042 3.548 1.00 0.00 H HETATM 168 H86 UNL 1 -0.839 -5.627 5.675 1.00 0.00 H HETATM 169 H87 UNL 1 -2.249 -4.515 5.475 1.00 0.00 H HETATM 170 H88 UNL 1 -1.118 -3.605 7.646 1.00 0.00 H CONECT 1 2 83 84 85 CONECT 2 3 86 87 CONECT 3 4 4 88 CONECT 4 5 89 CONECT 5 6 90 91 CONECT 6 7 7 92 CONECT 7 8 93 CONECT 8 9 94 95 CONECT 9 10 10 96 CONECT 10 11 97 CONECT 11 12 98 99 CONECT 12 13 13 100 CONECT 13 14 101 CONECT 14 15 102 103 CONECT 15 16 16 104 CONECT 16 17 105 CONECT 17 18 106 107 CONECT 18 19 108 109 CONECT 19 20 110 111 CONECT 20 21 112 113 CONECT 21 22 114 115 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 116 117 CONECT 26 27 53 118 CONECT 27 28 119 120 CONECT 28 29 CONECT 29 30 30 31 32 CONECT 31 121 CONECT 32 33 CONECT 33 34 34 35 36 CONECT 35 122 CONECT 36 37 CONECT 37 38 123 124 CONECT 38 39 51 125 CONECT 39 40 CONECT 40 41 49 126 CONECT 41 42 47 CONECT 42 43 43 127 CONECT 43 44 128 CONECT 44 45 46 46 CONECT 45 129 130 CONECT 46 47 CONECT 47 48 48 CONECT 49 50 51 131 CONECT 50 132 CONECT 51 52 133 CONECT 52 134 CONECT 53 54 CONECT 54 55 55 56 CONECT 56 57 58 135 CONECT 57 136 137 CONECT 58 59 138 139 CONECT 59 60 CONECT 60 61 75 140 CONECT 61 62 62 141 CONECT 62 63 142 CONECT 63 64 64 143 CONECT 64 65 144 CONECT 65 66 66 145 CONECT 66 67 146 CONECT 67 68 147 148 CONECT 68 69 69 149 CONECT 69 70 150 CONECT 70 71 151 152 CONECT 71 72 153 154 CONECT 72 73 155 156 CONECT 73 74 157 158 CONECT 74 159 160 161 CONECT 75 76 77 162 CONECT 76 163 CONECT 77 78 164 165 CONECT 78 79 166 167 CONECT 79 80 168 169 CONECT 80 81 81 82 CONECT 82 170 END SMILES for HMDB0292565 (CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4))CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)[C@@H](O)CCCC(O)=O INCHI for HMDB0292565 (CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4))InChI=1S/C57H88N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-52(65)74-41-45(42-75-80(70,71)79-81(72,73)76-43-48-53(66)54(67)55(78-48)61-40-39-50(59)60-57(61)69)77-56(68)46(58)44-82-49(47(62)35-34-37-51(63)64)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-26,28,30,32,36,39-40,45-49,53-55,62,66-67H,3-4,6,8-10,15-16,19,22,27,29,31,33-35,37-38,41-44,58H2,1-2H3,(H,63,64)(H,70,71)(H,72,73)(H2,59,60,69)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,36-32+/t45-,46+,47+,48-,49-,53-,54-,55-/m1/s1 3D Structure for HMDB0292565 (CDP-DG(22:5(7Z,10Z,13Z,16Z,19Z)/LTE4)) | 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| Synonyms |
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| Chemical Formula | C57H88N4O18P2S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1211.35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1210.52895718 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)[C@@H](O)CCCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H88N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-52(65)74-41-45(42-75-80(70,71)79-81(72,73)76-43-48-53(66)54(67)55(78-48)61-40-39-50(59)60-57(61)69)77-56(68)46(58)44-82-49(47(62)35-34-37-51(63)64)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-26,28,30,32,36,39-40,45-49,53-55,62,66-67H,3-4,6,8-10,15-16,19,22,27,29,31,33-35,37-38,41-44,58H2,1-2H3,(H,63,64)(H,70,71)(H,72,73)(H2,59,60,69)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,36-32+/t45-,46+,47+,48-,49-,53-,54-,55-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GGPDSSORYDMOPW-VJUSBUAVSA-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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