Showing metabocard for CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0) (HMDB0293196)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-17 12:49:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:08:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0293196 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0) is an oxidized CDP-diacylglycerol (CDP-DG). Oxidized CDP-diacylglycerols are glycerophospholipids in which a cytidine diphosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized CDP-diacylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0), in particular, consists of one chain of one Lipoxin A4 at the C-1 position and one chain of 22-methyltetracosanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized CDP-DGs can be synthesized via three different routes. In one route, the oxidized CDP-DG is synthetized de novo following the same mechanisms as for CDP-DGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the CDP-DG backbone, mainly through the action of LOX (PMID: 33329396 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0293196 (CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0))
CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0)
Mrv1652309172114492D
81 82 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0293196 (CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0))HMDB0293196
RDKit 3D
CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0)
179180 0 0 0 0 0 0 0 0999 V2000
4.1491 2.4375 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8488 5.2485 3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 7.0242 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2862 5.8442 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9593 4.6787 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3725 6.2851 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 5.7173 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 7.2789 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0414 7.1499 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0491 7.1856 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 5.9578 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 4.8935 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 5.0136 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 3.8567 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 2.8247 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 4.1009 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5542 1.9310 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 3.1073 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5828 1.0135 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8238 1.1403 -2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 3.1885 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1838 3.0681 -3.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8093 0.9580 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4457 2.0999 -3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9067 0.8838 -5.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 -0.2108 -3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3344 0.3736 -4.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -0.7297 -3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1549 -1.0373 -6.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5549 -2.0746 -4.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5298 -3.0326 -6.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5120 -1.6093 -5.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1852 -3.5682 -3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1555 -2.1217 -3.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2456 -4.5365 -4.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4704 -4.7837 -2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6437 -3.5203 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2104 -5.1362 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6124 -2.1321 -3.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4325 -2.3212 -5.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9324 -4.1966 -5.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8870 -4.3466 -3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6062 -2.9272 -4.3087 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 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 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
30 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
34 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 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 2 0
41 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
27 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
52 39 1 0
48 42 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 0
11 97 1 0
12 98 1 0
13 99 1 0
14100 1 0
15101 1 0
16102 1 6
17103 1 0
18104 1 6
19105 1 0
20106 1 0
20107 1 0
21108 1 0
21109 1 0
22110 1 0
22111 1 0
26112 1 0
26113 1 0
27114 1 6
28115 1 0
28116 1 0
32117 1 0
36118 1 0
38119 1 0
38120 1 0
39121 1 1
41122 1 1
43123 1 0
44124 1 0
46125 1 0
46126 1 0
50127 1 6
51128 1 0
52129 1 6
53130 1 0
57131 1 0
57132 1 0
58133 1 0
58134 1 0
59135 1 0
59136 1 0
60137 1 0
60138 1 0
61139 1 0
61140 1 0
62141 1 0
62142 1 0
63143 1 0
63144 1 0
64145 1 0
64146 1 0
65147 1 0
65148 1 0
66149 1 0
66150 1 0
67151 1 0
67152 1 0
68153 1 0
68154 1 0
69155 1 0
69156 1 0
70157 1 0
70158 1 0
71159 1 0
71160 1 0
72161 1 0
72162 1 0
73163 1 0
73164 1 0
74165 1 0
74166 1 0
75167 1 0
75168 1 0
76169 1 0
76170 1 0
77171 1 0
78172 1 0
78173 1 0
78174 1 0
79175 1 0
79176 1 0
80177 1 0
80178 1 0
80179 1 0
M END
3D SDF for HMDB0293196 (CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0))
CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0)
Mrv1652309172114492D
81 82 0 0 1 0 999 V2000
-3.8020 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8812 -1.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 -1.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9068 0.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 0.7835 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 0.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 0.7734 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6703 1.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7802 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1041 -0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5359 2.0228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1041 0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8193 0.7836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8193 1.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1041 2.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3887 1.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3887 0.7836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0032 0.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 0.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4162 -0.4039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5902 -0.4039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3350 0.3816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6544 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 0.7695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3686 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0827 0.3564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0827 -0.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7968 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5109 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2250 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9391 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6532 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4782 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1923 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9065 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6206 0.3564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.6206 -0.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.3347 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0489 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7630 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4771 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1912 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -1.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9377 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6518 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0801 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7942 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5083 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2225 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9366 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6507 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3648 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0789 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7930 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5071 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2212 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9354 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6495 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3636 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0777 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7918 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5059 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2200 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2200 0.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.9341 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
3 5 1 1 0 0 0
3 6 1 0 0 0 0
4 3 1 0 0 0 0
6 56 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 4 1 0 0 0 0
21 22 1 0 0 0 0
21 19 2 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 20 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 26 1 1 0 0 0
29 30 1 0 0 0 0
29 7 1 6 0 0 0
30 31 1 0 0 0 0
30 8 1 6 0 0 0
31 9 1 1 0 0 0
32 33 2 0 0 0 0
32 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 6 0 0 0
37 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 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 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0293196
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](COC(=O)CCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@H](O)CCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C57H99N3O18P2/c1-4-6-27-34-46(61)35-29-24-21-22-25-30-36-48(62)49(63)37-32-39-52(64)73-42-47(76-53(65)38-31-26-20-18-16-14-12-10-8-7-9-11-13-15-17-19-23-28-33-45(3)5-2)43-74-79(69,70)78-80(71,72)75-44-50-54(66)55(67)56(77-50)60-41-40-51(58)59-57(60)68/h21-22,24-25,29-30,35-36,40-41,45-50,54-56,61-63,66-67H,4-20,23,26-28,31-34,37-39,42-44H2,1-3H3,(H,69,70)(H,71,72)(H2,58,59,68)/b24-21-,25-22+,35-29+,36-30+/t45?,46-,47-,48-,49-,50-,54-,55-,56-/m1/s1
> <INCHI_KEY>
LJHDRLYGMMKEGX-LJUKBKQKSA-N
> <FORMULA>
C57H99N3O18P2
> <MOLECULAR_WEIGHT>
1176.37
> <EXACT_MASS>
1175.639887356
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
130.9474591669853
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(22-methyltetracosanoyl)oxy]-3-{[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
6.81
> <JCHEM_LOGP>
10.194380487333333
> <ALOGPS_LOGS>
-5.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.863318882085685
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.019931893349512286
> <JCHEM_PKA_STRONGEST_BASIC>
3.2716317100108894
> <JCHEM_POLAR_SURFACE_AREA>
323.96000000000004
> <JCHEM_REFRACTIVITY>
308.83
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.80e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(22-methyltetracosanoyl)oxy]-3-{[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0293196 (CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0))HMDB0293196
RDKit 3D
CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0)
179180 0 0 0 0 0 0 0 0999 V2000
4.1491 2.4375 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1606 1.0035 -2.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7973 0.4429 -2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.9822 -2.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 -1.4288 -1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0057 -2.8548 -2.3767 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9779 -3.6973 -1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 -3.3295 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 -2.6468 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4363 -3.3168 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3934 -2.7466 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3213 -1.3415 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3242 -0.8228 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4501 0.5411 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5306 0.8923 2.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8207 2.1846 2.6244 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7969 2.3191 4.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4594 3.4191 1.9278 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3220 3.2521 0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5304 4.4061 2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1280 4.1797 2.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8529 3.1624 3.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 3.0881 4.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 3.7946 3.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 2.3359 4.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6839 2.2977 5.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 1.6617 3.8466 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4811 0.3109 3.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 -0.3340 2.6314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1882 -1.8914 2.5725 P 0 0 0 0 0 5 0 0 0 0 0 0
0.6603 -2.6752 1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -1.7484 2.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7616 -2.6994 3.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -4.3395 3.6108 P 0 0 0 0 0 5 0 0 0 0 0 0
-0.2734 -4.9439 3.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 -5.1686 5.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3186 -4.5769 2.6040 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -4.1261 3.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 -4.3257 2.4260 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9021 -5.6394 2.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9041 -5.5938 1.1370 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0884 -6.8601 0.4925 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8257 -7.1098 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 -8.3736 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2708 -9.4475 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3901 -10.7537 -1.1166 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5279 -9.1755 0.5401 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 -7.9463 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7300 -7.7587 2.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4285 -4.4944 0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5574 -3.8733 -0.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6816 -3.5911 1.1381 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3531 -2.3711 1.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 1.4877 3.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4476 2.1742 2.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9759 3.0368 2.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8548 1.8366 2.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8684 2.5703 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2954 3.9063 2.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7094 5.2253 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3270 5.8543 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1806 5.6926 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 6.2459 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7422 6.4210 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 5.4186 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2253 4.4406 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7039 3.5150 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1644 2.6320 -1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 1.7333 -2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4471 2.4618 -2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2275 0.4949 -4.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1473 2.8900 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2708 0.0400 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0452 2.1905 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2897 1.5284 4.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4857 4.0537 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7862 4.0054 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5364 5.2804 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0409 5.0009 3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4897 3.9865 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 3.4775 4.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2101 2.1819 3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 3.3006 5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8752 1.6364 6.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 2.2870 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 -0.2831 4.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6206 0.4503 3.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6879 -1.2256 3.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -6.1384 4.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5952 -4.6455 4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3266 -3.0540 3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5448 -3.9661 3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8182 -5.2239 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3481 -6.2773 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5477 -8.5376 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2453 -11.6192 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6341 -10.8152 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7507 -4.8979 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5437 -2.9126 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 -3.4523 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8519 -1.7343 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 1.7497 4.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 0.7188 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8246 1.8992 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 2.4661 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8579 3.9095 3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3248 4.0293 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4432 5.9356 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8488 5.2485 3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 7.0242 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2862 5.8442 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9593 4.6787 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3725 6.2851 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 5.7173 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 7.2789 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0414 7.1499 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0491 7.1856 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 5.9578 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 4.8935 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 5.0136 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 3.8567 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 2.8247 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 4.1009 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5542 1.9310 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 3.1073 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5828 1.0135 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8238 1.1403 -2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 3.1885 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1838 3.0681 -3.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8093 0.9580 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2104 -5.1362 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6124 -2.1321 -3.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9324 -4.1966 -5.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8870 -4.3466 -3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6062 -2.9272 -4.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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20 21 1 0
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79176 1 0
80177 1 0
80178 1 0
80179 1 0
M END
PDB for HMDB0293196 (CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0))HEADER PROTEIN 17-SEP-21 NONE TITLE NULL COMPND MOLECULE: CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-SEP-21 0 HETATM 1 O UNK 0 -7.097 0.673 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -5.781 1.440 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.447 0.670 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.113 1.440 0.000 0.00 0.00 C+0 HETATM 5 H UNK 0 -3.677 -0.663 0.000 0.00 0.00 H+0 HETATM 6 O UNK 0 -5.217 -0.663 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 9.112 -2.009 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 5.770 -1.994 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 4.894 1.462 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 3.559 0.694 0.000 0.00 0.00 O+0 HETATM 11 P UNK 0 2.225 1.462 0.000 0.00 0.00 P+0 HETATM 12 O UNK 0 0.890 0.694 0.000 0.00 0.00 O+0 HETATM 13 P UNK 0 -0.456 1.444 0.000 0.00 0.00 P+0 HETATM 14 O UNK 0 -1.790 0.671 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 0.290 2.790 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -1.251 2.763 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 2.997 2.801 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 1.456 2.801 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 11.394 -0.846 0.000 0.00 0.00 O+0 HETATM 20 N UNK 0 14.067 3.776 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 11.394 0.692 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 12.729 1.463 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 12.729 3.005 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 11.394 3.776 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.059 3.005 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 10.059 1.463 0.000 0.00 0.00 N+0 HETATM 27 O UNK 0 7.473 1.619 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 8.720 0.712 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.244 -0.754 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.702 -0.754 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.225 0.712 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.423 1.436 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -8.423 2.876 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -9.756 0.665 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -11.089 1.436 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -12.422 0.665 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -13.755 1.436 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -13.755 2.876 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -15.088 0.665 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -15.088 -0.775 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -16.421 1.436 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -17.754 0.665 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -19.087 1.436 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -20.420 0.665 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -21.753 1.436 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -23.293 1.436 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -24.626 0.665 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -25.959 1.436 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -27.292 0.665 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -27.292 -0.775 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -28.625 1.436 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -29.958 0.665 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -31.291 1.436 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -32.624 0.665 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -33.957 1.436 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.551 -1.383 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.551 -2.823 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -7.884 -0.612 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.217 -1.383 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.550 -0.612 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -11.883 -1.383 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -13.216 -0.612 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -14.549 -1.383 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -15.882 -0.612 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -17.215 -1.383 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -18.548 -0.612 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -19.881 -1.383 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -21.214 -0.612 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -22.547 -1.383 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -23.880 -0.612 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -25.213 -1.383 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -26.546 -0.612 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -27.879 -1.383 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -29.212 -0.612 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -30.545 -1.383 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -31.878 -0.612 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -33.211 -1.383 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -34.544 -0.612 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -35.877 -1.383 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -35.877 0.156 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -37.210 -0.615 0.000 0.00 0.00 C+0 CONECT 1 32 2 CONECT 2 1 3 CONECT 3 2 5 6 4 CONECT 4 3 14 CONECT 5 3 CONECT 6 3 56 CONECT 7 29 CONECT 8 30 CONECT 9 10 31 CONECT 10 9 11 CONECT 11 10 12 17 18 CONECT 12 11 13 CONECT 13 12 14 15 16 CONECT 14 13 4 CONECT 15 13 CONECT 16 13 CONECT 17 11 CONECT 18 11 CONECT 19 21 CONECT 20 23 CONECT 21 22 19 26 CONECT 22 21 23 CONECT 23 22 24 20 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 21 28 CONECT 27 28 31 CONECT 28 27 29 26 CONECT 29 28 30 7 CONECT 30 29 31 8 CONECT 31 27 30 9 CONECT 32 1 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 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 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 CONECT 56 6 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 CONECT 81 80 MASTER 0 0 0 0 0 0 0 0 81 0 164 0 END 3D PDB for HMDB0293196 (CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0))COMPND HMDB0293196 HETATM 1 C1 UNL 1 4.149 2.438 -1.884 1.00 0.00 C HETATM 2 C2 UNL 1 4.161 1.003 -2.388 1.00 0.00 C HETATM 3 C3 UNL 1 2.797 0.443 -2.025 1.00 0.00 C HETATM 4 C4 UNL 1 2.638 -0.982 -2.444 1.00 0.00 C HETATM 5 C5 UNL 1 1.231 -1.429 -1.987 1.00 0.00 C HETATM 6 C6 UNL 1 1.006 -2.855 -2.377 1.00 0.00 C HETATM 7 O1 UNL 1 1.978 -3.697 -1.794 1.00 0.00 O HETATM 8 C7 UNL 1 -0.299 -3.330 -1.917 1.00 0.00 C HETATM 9 C8 UNL 1 -1.210 -2.647 -1.254 1.00 0.00 C HETATM 10 C9 UNL 1 -2.436 -3.317 -0.893 1.00 0.00 C HETATM 11 C10 UNL 1 -3.393 -2.747 -0.242 1.00 0.00 C HETATM 12 C11 UNL 1 -3.321 -1.341 0.195 1.00 0.00 C HETATM 13 C12 UNL 1 -4.324 -0.823 0.868 1.00 0.00 C HETATM 14 C13 UNL 1 -4.450 0.541 1.386 1.00 0.00 C HETATM 15 C14 UNL 1 -5.531 0.892 2.055 1.00 0.00 C HETATM 16 C15 UNL 1 -5.821 2.185 2.624 1.00 0.00 C HETATM 17 O2 UNL 1 -5.797 2.319 4.003 1.00 0.00 O HETATM 18 C16 UNL 1 -5.459 3.419 1.928 1.00 0.00 C HETATM 19 O3 UNL 1 -5.322 3.252 0.531 1.00 0.00 O HETATM 20 C17 UNL 1 -4.530 4.406 2.444 1.00 0.00 C HETATM 21 C18 UNL 1 -3.128 4.180 2.745 1.00 0.00 C HETATM 22 C19 UNL 1 -2.853 3.162 3.812 1.00 0.00 C HETATM 23 C20 UNL 1 -1.369 3.088 4.055 1.00 0.00 C HETATM 24 O4 UNL 1 -0.656 3.795 3.304 1.00 0.00 O HETATM 25 O5 UNL 1 -0.757 2.336 4.996 1.00 0.00 O HETATM 26 C21 UNL 1 0.684 2.298 5.143 1.00 0.00 C HETATM 27 C22 UNL 1 1.199 1.662 3.847 1.00 0.00 C HETATM 28 C23 UNL 1 0.481 0.311 3.797 1.00 0.00 C HETATM 29 O6 UNL 1 0.876 -0.334 2.631 1.00 0.00 O HETATM 30 P1 UNL 1 0.188 -1.891 2.572 1.00 0.00 P HETATM 31 O7 UNL 1 0.660 -2.675 1.388 1.00 0.00 O HETATM 32 O8 UNL 1 -1.476 -1.748 2.695 1.00 0.00 O HETATM 33 O9 UNL 1 0.762 -2.699 3.958 1.00 0.00 O HETATM 34 P2 UNL 1 0.982 -4.340 3.611 1.00 0.00 P HETATM 35 O10 UNL 1 -0.273 -4.944 3.001 1.00 0.00 O HETATM 36 O11 UNL 1 1.255 -5.169 5.058 1.00 0.00 O HETATM 37 O12 UNL 1 2.319 -4.577 2.604 1.00 0.00 O HETATM 38 C24 UNL 1 3.451 -4.126 3.272 1.00 0.00 C HETATM 39 C25 UNL 1 4.701 -4.326 2.426 1.00 0.00 C HETATM 40 O13 UNL 1 4.902 -5.639 2.107 1.00 0.00 O HETATM 41 C26 UNL 1 5.904 -5.594 1.137 1.00 0.00 C HETATM 42 N1 UNL 1 6.088 -6.860 0.492 1.00 0.00 N HETATM 43 C27 UNL 1 6.826 -7.110 -0.582 1.00 0.00 C HETATM 44 C28 UNL 1 6.935 -8.374 -1.119 1.00 0.00 C HETATM 45 C29 UNL 1 6.271 -9.448 -0.550 1.00 0.00 C HETATM 46 N2 UNL 1 6.390 -10.754 -1.117 1.00 0.00 N HETATM 47 N3 UNL 1 5.528 -9.175 0.540 1.00 0.00 N HETATM 48 C30 UNL 1 5.450 -7.946 1.024 1.00 0.00 C HETATM 49 O14 UNL 1 4.730 -7.759 2.056 1.00 0.00 O HETATM 50 C31 UNL 1 5.428 -4.494 0.183 1.00 0.00 C HETATM 51 O15 UNL 1 6.557 -3.873 -0.344 1.00 0.00 O HETATM 52 C32 UNL 1 4.682 -3.591 1.138 1.00 0.00 C HETATM 53 O16 UNL 1 5.353 -2.371 1.219 1.00 0.00 O HETATM 54 O17 UNL 1 2.567 1.488 3.778 1.00 0.00 O HETATM 55 C33 UNL 1 3.448 2.174 2.910 1.00 0.00 C HETATM 56 O18 UNL 1 2.976 3.037 2.170 1.00 0.00 O HETATM 57 C34 UNL 1 4.855 1.837 2.915 1.00 0.00 C HETATM 58 C35 UNL 1 5.868 2.570 2.182 1.00 0.00 C HETATM 59 C36 UNL 1 6.295 3.906 2.451 1.00 0.00 C HETATM 60 C37 UNL 1 5.709 5.225 2.359 1.00 0.00 C HETATM 61 C38 UNL 1 5.327 5.854 1.117 1.00 0.00 C HETATM 62 C39 UNL 1 4.181 5.693 0.240 1.00 0.00 C HETATM 63 C40 UNL 1 2.899 6.246 0.848 1.00 0.00 C HETATM 64 C41 UNL 1 1.742 6.421 0.004 1.00 0.00 C HETATM 65 C42 UNL 1 0.952 5.419 -0.687 1.00 0.00 C HETATM 66 C43 UNL 1 0.225 4.441 0.185 1.00 0.00 C HETATM 67 C44 UNL 1 -0.704 3.515 -0.494 1.00 0.00 C HETATM 68 C45 UNL 1 -0.164 2.632 -1.558 1.00 0.00 C HETATM 69 C46 UNL 1 -1.281 1.733 -2.072 1.00 0.00 C HETATM 70 C47 UNL 1 -2.447 2.462 -2.650 1.00 0.00 C HETATM 71 C48 UNL 1 -3.536 1.525 -3.043 1.00 0.00 C HETATM 72 C49 UNL 1 -3.228 0.495 -4.069 1.00 0.00 C HETATM 73 C50 UNL 1 -4.530 -0.327 -4.207 1.00 0.00 C HETATM 74 C51 UNL 1 -4.427 -1.417 -5.204 1.00 0.00 C HETATM 75 C52 UNL 1 -5.689 -2.235 -5.345 1.00 0.00 C HETATM 76 C53 UNL 1 -6.014 -2.888 -4.052 1.00 0.00 C HETATM 77 C54 UNL 1 -7.271 -3.732 -4.099 1.00 0.00 C HETATM 78 C55 UNL 1 -7.450 -4.328 -2.714 1.00 0.00 C HETATM 79 C56 UNL 1 -8.492 -2.872 -4.364 1.00 0.00 C HETATM 80 C57 UNL 1 -9.766 -3.680 -4.415 1.00 0.00 C HETATM 81 H1 UNL 1 5.147 2.890 -1.821 1.00 0.00 H HETATM 82 H2 UNL 1 3.736 2.408 -0.828 1.00 0.00 H HETATM 83 H3 UNL 1 3.403 3.019 -2.452 1.00 0.00 H HETATM 84 H4 UNL 1 4.962 0.489 -1.813 1.00 0.00 H HETATM 85 H5 UNL 1 4.357 1.020 -3.459 1.00 0.00 H HETATM 86 H6 UNL 1 2.673 0.528 -0.950 1.00 0.00 H HETATM 87 H7 UNL 1 2.066 1.033 -2.627 1.00 0.00 H HETATM 88 H8 UNL 1 3.403 -1.651 -1.994 1.00 0.00 H HETATM 89 H9 UNL 1 2.724 -1.069 -3.541 1.00 0.00 H HETATM 90 H10 UNL 1 0.516 -0.788 -2.520 1.00 0.00 H HETATM 91 H11 UNL 1 1.237 -1.277 -0.892 1.00 0.00 H HETATM 92 H12 UNL 1 1.084 -2.992 -3.475 1.00 0.00 H HETATM 93 H13 UNL 1 2.786 -3.631 -2.371 1.00 0.00 H HETATM 94 H14 UNL 1 -0.545 -4.396 -2.159 1.00 0.00 H HETATM 95 H15 UNL 1 -1.020 -1.631 -1.007 1.00 0.00 H HETATM 96 H16 UNL 1 -2.577 -4.394 -1.191 1.00 0.00 H HETATM 97 H17 UNL 1 -4.279 -3.343 -0.018 1.00 0.00 H HETATM 98 H18 UNL 1 -2.489 -0.696 0.004 1.00 0.00 H HETATM 99 H19 UNL 1 -5.158 -1.527 1.045 1.00 0.00 H HETATM 100 H20 UNL 1 -3.676 1.280 1.237 1.00 0.00 H HETATM 101 H21 UNL 1 -6.271 0.040 2.164 1.00 0.00 H HETATM 102 H22 UNL 1 -7.045 2.191 2.496 1.00 0.00 H HETATM 103 H23 UNL 1 -6.290 1.528 4.368 1.00 0.00 H HETATM 104 H24 UNL 1 -6.486 4.054 1.904 1.00 0.00 H HETATM 105 H25 UNL 1 -4.786 4.005 0.145 1.00 0.00 H HETATM 106 H26 UNL 1 -4.536 5.280 1.670 1.00 0.00 H HETATM 107 H27 UNL 1 -5.041 5.001 3.318 1.00 0.00 H HETATM 108 H28 UNL 1 -2.620 5.134 3.149 1.00 0.00 H HETATM 109 H29 UNL 1 -2.490 3.987 1.835 1.00 0.00 H HETATM 110 H30 UNL 1 -3.348 3.477 4.739 1.00 0.00 H HETATM 111 H31 UNL 1 -3.210 2.182 3.419 1.00 0.00 H HETATM 112 H32 UNL 1 1.064 3.301 5.314 1.00 0.00 H HETATM 113 H33 UNL 1 0.875 1.636 6.004 1.00 0.00 H HETATM 114 H34 UNL 1 0.873 2.287 3.026 1.00 0.00 H HETATM 115 H35 UNL 1 0.882 -0.283 4.654 1.00 0.00 H HETATM 116 H36 UNL 1 -0.621 0.450 3.863 1.00 0.00 H HETATM 117 H37 UNL 1 -1.688 -1.226 3.482 1.00 0.00 H HETATM 118 H38 UNL 1 0.982 -6.138 4.983 1.00 0.00 H HETATM 119 H39 UNL 1 3.595 -4.645 4.216 1.00 0.00 H HETATM 120 H40 UNL 1 3.327 -3.054 3.436 1.00 0.00 H HETATM 121 H41 UNL 1 5.545 -3.966 3.064 1.00 0.00 H HETATM 122 H42 UNL 1 6.818 -5.224 1.658 1.00 0.00 H HETATM 123 H43 UNL 1 7.348 -6.277 -1.036 1.00 0.00 H HETATM 124 H44 UNL 1 7.548 -8.538 -1.999 1.00 0.00 H HETATM 125 H45 UNL 1 6.245 -11.619 -0.563 1.00 0.00 H HETATM 126 H46 UNL 1 6.634 -10.815 -2.130 1.00 0.00 H HETATM 127 H47 UNL 1 4.751 -4.898 -0.601 1.00 0.00 H HETATM 128 H48 UNL 1 6.544 -2.913 -0.172 1.00 0.00 H HETATM 129 H49 UNL 1 3.621 -3.452 0.839 1.00 0.00 H HETATM 130 H50 UNL 1 4.852 -1.734 1.780 1.00 0.00 H HETATM 131 H51 UNL 1 5.175 1.750 4.031 1.00 0.00 H HETATM 132 H52 UNL 1 4.995 0.719 2.626 1.00 0.00 H HETATM 133 H53 UNL 1 6.825 1.899 2.213 1.00 0.00 H HETATM 134 H54 UNL 1 5.653 2.466 1.048 1.00 0.00 H HETATM 135 H55 UNL 1 6.858 3.909 3.510 1.00 0.00 H HETATM 136 H56 UNL 1 7.325 4.029 1.835 1.00 0.00 H HETATM 137 H57 UNL 1 6.443 5.936 2.937 1.00 0.00 H HETATM 138 H58 UNL 1 4.849 5.248 3.130 1.00 0.00 H HETATM 139 H59 UNL 1 5.393 7.024 1.337 1.00 0.00 H HETATM 140 H60 UNL 1 6.286 5.844 0.417 1.00 0.00 H HETATM 141 H61 UNL 1 3.959 4.679 -0.097 1.00 0.00 H HETATM 142 H62 UNL 1 4.373 6.285 -0.702 1.00 0.00 H HETATM 143 H63 UNL 1 2.667 5.717 1.807 1.00 0.00 H HETATM 144 H64 UNL 1 3.214 7.279 1.213 1.00 0.00 H HETATM 145 H65 UNL 1 1.041 7.150 0.590 1.00 0.00 H HETATM 146 H66 UNL 1 2.049 7.186 -0.836 1.00 0.00 H HETATM 147 H67 UNL 1 0.150 5.958 -1.280 1.00 0.00 H HETATM 148 H68 UNL 1 1.571 4.894 -1.463 1.00 0.00 H HETATM 149 H69 UNL 1 -0.361 5.014 0.959 1.00 0.00 H HETATM 150 H70 UNL 1 0.955 3.857 0.758 1.00 0.00 H HETATM 151 H71 UNL 1 -1.123 2.825 0.306 1.00 0.00 H HETATM 152 H72 UNL 1 -1.598 4.101 -0.814 1.00 0.00 H HETATM 153 H73 UNL 1 0.554 1.931 -1.052 1.00 0.00 H HETATM 154 H74 UNL 1 0.330 3.107 -2.397 1.00 0.00 H HETATM 155 H75 UNL 1 -1.583 1.014 -1.311 1.00 0.00 H HETATM 156 H76 UNL 1 -0.824 1.140 -2.906 1.00 0.00 H HETATM 157 H77 UNL 1 -2.904 3.189 -1.939 1.00 0.00 H HETATM 158 H78 UNL 1 -2.184 3.068 -3.545 1.00 0.00 H HETATM 159 H79 UNL 1 -3.809 0.958 -2.100 1.00 0.00 H HETATM 160 H80 UNL 1 -4.446 2.100 -3.394 1.00 0.00 H HETATM 161 H81 UNL 1 -2.907 0.884 -5.032 1.00 0.00 H HETATM 162 H82 UNL 1 -2.445 -0.211 -3.719 1.00 0.00 H HETATM 163 H83 UNL 1 -5.334 0.374 -4.488 1.00 0.00 H HETATM 164 H84 UNL 1 -4.795 -0.730 -3.201 1.00 0.00 H HETATM 165 H85 UNL 1 -4.155 -1.037 -6.227 1.00 0.00 H HETATM 166 H86 UNL 1 -3.555 -2.075 -4.921 1.00 0.00 H HETATM 167 H87 UNL 1 -5.530 -3.033 -6.125 1.00 0.00 H HETATM 168 H88 UNL 1 -6.512 -1.609 -5.750 1.00 0.00 H HETATM 169 H89 UNL 1 -5.185 -3.568 -3.779 1.00 0.00 H HETATM 170 H90 UNL 1 -6.155 -2.122 -3.260 1.00 0.00 H HETATM 171 H91 UNL 1 -7.246 -4.537 -4.827 1.00 0.00 H HETATM 172 H92 UNL 1 -6.470 -4.784 -2.432 1.00 0.00 H HETATM 173 H93 UNL 1 -7.644 -3.520 -1.999 1.00 0.00 H HETATM 174 H94 UNL 1 -8.210 -5.136 -2.687 1.00 0.00 H HETATM 175 H95 UNL 1 -8.612 -2.132 -3.560 1.00 0.00 H HETATM 176 H96 UNL 1 -8.432 -2.321 -5.323 1.00 0.00 H HETATM 177 H97 UNL 1 -9.932 -4.197 -5.363 1.00 0.00 H HETATM 178 H98 UNL 1 -9.887 -4.347 -3.532 1.00 0.00 H HETATM 179 H99 UNL 1 -10.606 -2.927 -4.309 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 11 96 CONECT 11 12 97 CONECT 12 13 13 98 CONECT 13 14 99 CONECT 14 15 15 100 CONECT 15 16 101 CONECT 16 17 18 102 CONECT 17 103 CONECT 18 19 20 104 CONECT 19 105 CONECT 20 21 106 107 CONECT 21 22 108 109 CONECT 22 23 110 111 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 112 113 CONECT 27 28 54 114 CONECT 28 29 115 116 CONECT 29 30 CONECT 30 31 31 32 33 CONECT 32 117 CONECT 33 34 CONECT 34 35 35 36 37 CONECT 36 118 CONECT 37 38 CONECT 38 39 119 120 CONECT 39 40 52 121 CONECT 40 41 CONECT 41 42 50 122 CONECT 42 43 48 CONECT 43 44 44 123 CONECT 44 45 124 CONECT 45 46 47 47 CONECT 46 125 126 CONECT 47 48 CONECT 48 49 49 CONECT 50 51 52 127 CONECT 51 128 CONECT 52 53 129 CONECT 53 130 CONECT 54 55 CONECT 55 56 56 57 CONECT 57 58 131 132 CONECT 58 59 133 134 CONECT 59 60 135 136 CONECT 60 61 137 138 CONECT 61 62 139 140 CONECT 62 63 141 142 CONECT 63 64 143 144 CONECT 64 65 145 146 CONECT 65 66 147 148 CONECT 66 67 149 150 CONECT 67 68 151 152 CONECT 68 69 153 154 CONECT 69 70 155 156 CONECT 70 71 157 158 CONECT 71 72 159 160 CONECT 72 73 161 162 CONECT 73 74 163 164 CONECT 74 75 165 166 CONECT 75 76 167 168 CONECT 76 77 169 170 CONECT 77 78 79 171 CONECT 78 172 173 174 CONECT 79 80 175 176 CONECT 80 177 178 179 END SMILES for HMDB0293196 (CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0))[H][C@@](COC(=O)CCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@H](O)CCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC INCHI for HMDB0293196 (CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0))InChI=1S/C57H99N3O18P2/c1-4-6-27-34-46(61)35-29-24-21-22-25-30-36-48(62)49(63)37-32-39-52(64)73-42-47(76-53(65)38-31-26-20-18-16-14-12-10-8-7-9-11-13-15-17-19-23-28-33-45(3)5-2)43-74-79(69,70)78-80(71,72)75-44-50-54(66)55(67)56(77-50)60-41-40-51(58)59-57(60)68/h21-22,24-25,29-30,35-36,40-41,45-50,54-56,61-63,66-67H,4-20,23,26-28,31-34,37-39,42-44H2,1-3H3,(H,69,70)(H,71,72)(H2,58,59,68)/b24-21-,25-22+,35-29+,36-30+/t45?,46-,47-,48-,49-,50-,54-,55-,56-/m1/s1 3D Structure for HMDB0293196 (CDP-DG(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-25:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H99N3O18P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1176.37 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1175.639887356 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(22-methyltetracosanoyl)oxy]-3-{[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(22-methyltetracosanoyl)oxy]-3-{[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](COC(=O)CCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@H](O)CCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H99N3O18P2/c1-4-6-27-34-46(61)35-29-24-21-22-25-30-36-48(62)49(63)37-32-39-52(64)73-42-47(76-53(65)38-31-26-20-18-16-14-12-10-8-7-9-11-13-15-17-19-23-28-33-45(3)5-2)43-74-79(69,70)78-80(71,72)75-44-50-54(66)55(67)56(77-50)60-41-40-51(58)59-57(60)68/h21-22,24-25,29-30,35-36,40-41,45-50,54-56,61-63,66-67H,4-20,23,26-28,31-34,37-39,42-44H2,1-3H3,(H,69,70)(H,71,72)(H2,58,59,68)/b24-21-,25-22+,35-29+,36-30+/t45?,46-,47-,48-,49-,50-,54-,55-,56-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LJHDRLYGMMKEGX-LJUKBKQKSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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