Showing metabocard for CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/LTE4) (HMDB0292461)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-17 07:30:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:08:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0292461 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/LTE4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/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(4Z,7Z,10Z,13Z,16Z)/LTE4), in particular, consists of one chain of one 4Z,7Z,10Z,13Z,16Z-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 HMDB0292461 (CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/LTE4))
Mrv1652309172109312D
82 83 0 0 1 0 999 V2000
-10.3070 4.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8832 4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6002 5.8912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5843 6.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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81 82 1 1 0 0 0
M END
3D MOL for HMDB0292461 (CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/LTE4))HMDB0292461
RDKit 3D
CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/LTE4)
170171 0 0 0 0 0 0 0 0999 V2000
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-4.4809 0.3838 -7.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3659 2.1898 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 1.2007 -5.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5234 2.3908 -6.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1105 3.0400 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 4.5119 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 2.4976 5.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2686 4.7946 3.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6504 0.4525 6.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 1.2722 6.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 2.1099 8.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 -0.3402 10.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 -1.9839 7.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 -4.4444 7.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 -6.7999 9.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 -6.7478 7.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 -0.5126 7.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 -0.1975 8.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2117 1.8909 7.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6664 1.9869 10.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4903 3.5947 -6.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7186 5.4106 -5.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 1.8116 -4.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1129 2.6105 -3.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 2.8509 -4.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9257 3.5709 -5.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1729 5.6627 -4.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 4.7243 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2608 6.8236 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
23 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
51 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
55 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 2 0
65 66 1 0
66 67 1 0
66 68 2 0
68 69 1 0
69 70 2 0
62 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
15 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
73 60 1 0
69 63 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
3 89 1 0
4 90 1 0
4 91 1 0
5 92 1 0
5 93 1 0
6 94 1 0
7 95 1 0
8 96 1 0
8 97 1 0
9 98 1 0
10 99 1 0
11100 1 0
12101 1 0
13102 1 0
14103 1 0
15104 1 6
17105 1 0
17106 1 0
18107 1 1
19108 1 0
19109 1 0
23110 1 6
24111 1 0
24112 1 0
28113 1 0
28114 1 0
29115 1 0
29116 1 0
30117 1 0
31118 1 0
32119 1 0
32120 1 0
33121 1 0
34122 1 0
35123 1 0
35124 1 0
36125 1 0
37126 1 0
38127 1 0
38128 1 0
39129 1 0
40130 1 0
41131 1 0
41132 1 0
42133 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
48145 1 0
49146 1 0
49147 1 0
53148 1 0
57149 1 0
59150 1 0
59151 1 0
60152 1 1
62153 1 1
64154 1 0
65155 1 0
67156 1 0
67157 1 0
71158 1 6
72159 1 0
73160 1 6
74161 1 0
75162 1 6
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 HMDB0292461 (CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/LTE4))
Mrv1652309172109312D
82 83 0 0 1 0 999 V2000
-10.3070 4.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6303 4.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7006 5.2974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0240 5.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0943 6.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2769 5.4193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2065 4.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8832 4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6002 5.8912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5843 6.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7949 6.9558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5249 7.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7147 7.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4447 8.6708 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-6.2242 8.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6651 8.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1746 9.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3645 9.6063 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.5204 10.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2086 8.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5544 9.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2843 10.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 10.6977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2041 11.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3940 11.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 12.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6641 13.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 12.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 11.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0364 12.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 12.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7664 13.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0364 14.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 14.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 14.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 15.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6641 15.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 14.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7442 14.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0143 13.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 12.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7442 12.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5544 11.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0945 12.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 13.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3645 13.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0945 14.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6345 15.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 10.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 10.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 11.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5839 9.6063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8539 8.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 9.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7664 9.1386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 9.2945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1166 8.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9267 8.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 8.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2769 8.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8170 7.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 7.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8972 8.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7073 8.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9774 9.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4373 10.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7073 11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1672 11.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4373 12.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8972 13.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 10.0740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3064 10.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6567 10.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9267 11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 11.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0069 11.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 12.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8170 12.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3230 6.2792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4981 6.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8207 5.6212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5809 4.8318 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 2 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 1 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>
HMDB0292461
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[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/h11-14,17-18,20-21,23-26,28-32,36,39-40,45-49,53-55,62,66-67H,3-10,15-16,19,22,27,33-35,37-38,41-44,58H2,1-2H3,(H,63,64)(H,70,71)(H,72,73)(H2,59,60,69)/b13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,31-29-,36-32+/t45-,46+,47+,48-,49-,53-,54-,55-/m1/s1
> <INCHI_KEY>
IVKPDITYRSXLDK-BFPUJJAKSA-N
> <FORMULA>
C57H88N4O18P2S
> <MOLECULAR_WEIGHT>
1211.35
> <EXACT_MASS>
1210.52895718
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
126.11967858582807
> <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-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
4.03
> <JCHEM_LOGP>
7.285087132805344
> <ALOGPS_LOGS>
-5.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.8609627094683505
> <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>
2.85e-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-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0292461 (CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/LTE4))HMDB0292461
RDKit 3D
CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/LTE4)
170171 0 0 0 0 0 0 0 0999 V2000
2.4255 -5.6169 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 -4.4492 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 -4.9393 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9897 -5.4306 -1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 -5.9524 -2.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0450 -4.9100 -3.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 -4.4998 -4.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 -5.1142 -5.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0540 -4.4110 -6.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3331 -3.1534 -6.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 -2.1127 -5.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2099 -0.8763 -6.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2159 0.2781 -5.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1655 1.4659 -5.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 2.7992 -5.0637 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1929 2.8594 -3.7303 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 4.4005 -3.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 4.9042 -1.7927 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4342 6.2662 -1.4867 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 4.6433 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 5.4467 -1.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8186 3.5073 -0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1036 3.0668 -0.4555 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0892 1.5988 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 0.8854 -0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 -0.5288 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9169 -0.9383 -0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1508 -1.4779 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 -2.0095 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7699 -0.9120 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2953 -0.7228 3.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 -1.4989 3.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 -0.8664 4.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9870 -1.1003 4.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 -2.1244 3.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 -1.5108 3.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6161 -1.3852 2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0577 -1.8455 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -0.6136 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8365 -0.5662 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 -1.7372 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0566 -1.2706 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 -1.2306 -2.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5372 -1.6690 -3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7502 -0.4264 -4.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 -0.7053 -5.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6915 0.5876 -6.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 1.6764 -6.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1497 3.4203 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 2.7303 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 2.9821 3.3255 P 0 0 0 0 0 5 0 0 0 0 0 0
0.6245 4.4421 3.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4441 2.7233 4.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1932 1.9672 3.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5314 2.7555 4.5901 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.7646 2.2515 3.8371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 4.4134 4.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7109 2.5499 6.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 1.3072 6.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 1.2497 8.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7796 0.0447 8.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 -0.6496 9.2435 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9614 -2.0688 9.0807 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7683 -2.6243 8.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 -3.9909 8.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1497 -4.8364 8.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 -6.2459 8.6823 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3479 -4.2529 9.7324 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2562 -2.9063 9.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4735 -2.4767 10.7451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 -0.1274 8.6669 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5581 -0.3814 9.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 1.3587 8.6083 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7933 1.8668 9.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 3.5428 -5.0901 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1346 4.8211 -4.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 2.8188 -4.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 3.5225 -4.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7998 4.8567 -3.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2117 5.3961 -4.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 4.7679 -4.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4593 6.6390 -3.5282 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 -5.4774 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 -6.5500 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7935 -5.5949 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0463 -4.1993 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0252 -3.5957 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 -4.0898 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4331 -4.5386 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 -6.1959 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 -6.5155 -3.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2259 -6.1018 -5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5333 -5.0834 -7.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 -2.8917 -7.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 -2.2160 -4.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 -0.7143 -6.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8111 0.2132 -4.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 1.4562 -6.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 3.2798 -5.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6753 5.2432 -3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7506 4.3392 -2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5276 4.3328 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 6.8844 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9779 6.6051 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 3.5970 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 1.2642 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 1.2322 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1352 -1.1036 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 -2.3910 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3523 -2.6815 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 -2.6360 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5165 -0.1777 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6743 0.2103 3.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 -1.9766 4.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 -2.4169 3.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 0.0269 5.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 -0.3890 5.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 -2.9770 4.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7492 -2.5784 3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7032 -1.0652 4.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 -0.8902 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -2.0902 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5311 -2.7252 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5148 0.2066 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8332 0.3524 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3390 -2.0412 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6149 -2.6062 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4067 -0.9226 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9489 -0.8465 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 -1.9989 -3.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2383 -2.4601 -3.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1304 0.3884 -4.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8118 -0.1231 -4.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3725 -0.9571 -6.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0894 -1.4974 -6.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7647 0.8645 -6.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4809 0.3838 -7.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3659 2.1898 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 1.2007 -5.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5234 2.3908 -6.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1105 3.0400 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 4.5119 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 2.4976 5.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2686 4.7946 3.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6504 0.4525 6.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 1.2722 6.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 2.1099 8.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 -0.3402 10.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 -1.9839 7.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 -4.4444 7.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 -6.7999 9.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 -6.7478 7.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 -0.5126 7.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 -0.1975 8.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2117 1.8909 7.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6664 1.9869 10.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4903 3.5947 -6.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7186 5.4106 -5.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 1.8116 -4.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1129 2.6105 -3.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 2.8509 -4.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9257 3.5709 -5.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1729 5.6627 -4.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 4.7243 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2608 6.8236 -2.9297 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
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7 8 1 0
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9 10 2 0
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11 12 2 0
12 13 1 0
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16 17 1 0
17 18 1 0
18 19 1 0
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20 21 2 0
20 22 1 0
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31 32 1 0
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11100 1 0
12101 1 0
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18107 1 1
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29116 1 0
30117 1 0
31118 1 0
32119 1 0
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53148 1 0
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59151 1 0
60152 1 1
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71158 1 6
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79169 1 0
82170 1 0
M END
PDB for HMDB0292461 (CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/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 -19.240 7.473 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 -17.977 8.354 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -18.108 9.889 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -16.845 10.769 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -16.976 12.304 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 -15.450 10.116 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -15.319 8.582 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -16.582 7.701 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -14.187 10.997 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -14.157 12.537 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -12.684 12.984 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -12.180 14.439 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -10.667 14.730 0.000 0.00 0.00 O+0 HETATM 14 P UNK 0 -10.163 16.186 0.000 0.00 0.00 P+0 HETATM 15 O UNK 0 -11.619 16.690 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -8.708 15.681 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -9.659 17.641 0.000 0.00 0.00 O+0 HETATM 18 P UNK 0 -8.147 17.932 0.000 0.00 0.00 P+0 HETATM 19 O UNK 0 -8.438 19.444 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -7.856 16.420 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 -6.635 18.223 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -6.131 19.678 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.618 19.969 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.114 21.424 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.602 21.715 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.098 23.170 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.106 24.334 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.586 23.461 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.422 22.297 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 1.935 22.588 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.439 24.043 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.431 25.208 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.935 26.663 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.926 27.827 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.586 27.536 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.594 28.700 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.106 28.409 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.610 26.954 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.123 26.663 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.627 25.208 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.618 24.043 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.123 22.588 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.635 22.297 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.643 23.461 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.139 24.917 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.147 26.081 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.643 27.536 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.651 28.700 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.610 18.805 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.098 19.096 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.594 20.551 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.090 17.932 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 -1.594 16.477 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 0.422 18.223 0.000 0.00 0.00 C+0 HETATM 55 S UNK 0 1.431 17.059 0.000 0.00 0.00 S+0 HETATM 56 C UNK 0 2.943 17.350 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 3.951 16.186 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 5.463 16.477 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.471 15.312 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.984 15.604 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 8.992 14.439 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 10.504 14.730 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 11.008 16.186 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 12.520 16.477 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 13.024 17.932 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 12.016 19.096 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 12.520 20.551 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 11.512 21.715 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 12.016 23.170 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 11.008 24.334 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 3.447 18.805 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 2.439 19.969 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 4.959 19.096 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.463 20.551 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 6.975 20.842 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 7.480 22.297 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 6.471 23.461 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 8.992 22.588 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -11.803 11.721 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -10.263 11.691 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -12.732 10.493 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -12.284 9.019 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 HMDB0292461 (CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/LTE4))COMPND HMDB0292461 HETATM 1 C1 UNL 1 2.425 -5.617 0.594 1.00 0.00 C HETATM 2 C2 UNL 1 1.471 -4.449 0.319 1.00 0.00 C HETATM 3 C3 UNL 1 0.391 -4.939 -0.635 1.00 0.00 C HETATM 4 C4 UNL 1 0.990 -5.431 -1.921 1.00 0.00 C HETATM 5 C5 UNL 1 -0.105 -5.952 -2.820 1.00 0.00 C HETATM 6 C6 UNL 1 -1.045 -4.910 -3.187 1.00 0.00 C HETATM 7 C7 UNL 1 -1.361 -4.500 -4.436 1.00 0.00 C HETATM 8 C8 UNL 1 -0.737 -5.114 -5.550 1.00 0.00 C HETATM 9 C9 UNL 1 0.054 -4.411 -6.508 1.00 0.00 C HETATM 10 C10 UNL 1 0.333 -3.153 -6.632 1.00 0.00 C HETATM 11 C11 UNL 1 -0.150 -2.113 -5.737 1.00 0.00 C HETATM 12 C12 UNL 1 0.210 -0.876 -6.048 1.00 0.00 C HETATM 13 C13 UNL 1 -0.216 0.278 -5.235 1.00 0.00 C HETATM 14 C14 UNL 1 0.166 1.466 -5.618 1.00 0.00 C HETATM 15 C15 UNL 1 -0.078 2.799 -5.064 1.00 0.00 C HETATM 16 S1 UNL 1 -1.193 2.859 -3.730 1.00 0.00 S HETATM 17 C16 UNL 1 -1.625 4.400 -3.013 1.00 0.00 C HETATM 18 C17 UNL 1 -0.968 4.904 -1.793 1.00 0.00 C HETATM 19 N1 UNL 1 -1.434 6.266 -1.487 1.00 0.00 N HETATM 20 C18 UNL 1 0.424 4.643 -1.483 1.00 0.00 C HETATM 21 O1 UNL 1 1.328 5.447 -1.802 1.00 0.00 O HETATM 22 O2 UNL 1 0.819 3.507 -0.818 1.00 0.00 O HETATM 23 C19 UNL 1 2.104 3.067 -0.456 1.00 0.00 C HETATM 24 C20 UNL 1 2.089 1.599 -0.549 1.00 0.00 C HETATM 25 O3 UNL 1 3.287 0.885 -0.342 1.00 0.00 O HETATM 26 C21 UNL 1 3.088 -0.529 -0.432 1.00 0.00 C HETATM 27 O4 UNL 1 1.917 -0.938 -0.657 1.00 0.00 O HETATM 28 C22 UNL 1 4.151 -1.478 -0.284 1.00 0.00 C HETATM 29 C23 UNL 1 4.449 -2.010 1.085 1.00 0.00 C HETATM 30 C24 UNL 1 4.770 -0.912 1.988 1.00 0.00 C HETATM 31 C25 UNL 1 4.295 -0.723 3.161 1.00 0.00 C HETATM 32 C26 UNL 1 3.346 -1.499 3.917 1.00 0.00 C HETATM 33 C27 UNL 1 2.228 -0.866 4.592 1.00 0.00 C HETATM 34 C28 UNL 1 0.987 -1.100 4.596 1.00 0.00 C HETATM 35 C29 UNL 1 0.207 -2.124 3.883 1.00 0.00 C HETATM 36 C30 UNL 1 -1.076 -1.511 3.477 1.00 0.00 C HETATM 37 C31 UNL 1 -1.616 -1.385 2.336 1.00 0.00 C HETATM 38 C32 UNL 1 -1.058 -1.846 1.034 1.00 0.00 C HETATM 39 C33 UNL 1 -1.102 -0.614 0.193 1.00 0.00 C HETATM 40 C34 UNL 1 -1.836 -0.566 -0.878 1.00 0.00 C HETATM 41 C35 UNL 1 -2.657 -1.737 -1.296 1.00 0.00 C HETATM 42 C36 UNL 1 -4.057 -1.271 -1.252 1.00 0.00 C HETATM 43 C37 UNL 1 -4.895 -1.231 -2.233 1.00 0.00 C HETATM 44 C38 UNL 1 -4.537 -1.669 -3.593 1.00 0.00 C HETATM 45 C39 UNL 1 -4.750 -0.426 -4.489 1.00 0.00 C HETATM 46 C40 UNL 1 -4.436 -0.705 -5.923 1.00 0.00 C HETATM 47 C41 UNL 1 -4.692 0.588 -6.698 1.00 0.00 C HETATM 48 C42 UNL 1 -3.801 1.676 -6.159 1.00 0.00 C HETATM 49 C43 UNL 1 2.150 3.420 1.105 1.00 0.00 C HETATM 50 O5 UNL 1 1.114 2.730 1.675 1.00 0.00 O HETATM 51 P1 UNL 1 0.969 2.982 3.325 1.00 0.00 P HETATM 52 O6 UNL 1 0.625 4.442 3.527 1.00 0.00 O HETATM 53 O7 UNL 1 2.444 2.723 4.124 1.00 0.00 O HETATM 54 O8 UNL 1 -0.193 1.967 3.976 1.00 0.00 O HETATM 55 P2 UNL 1 -1.531 2.755 4.590 1.00 0.00 P HETATM 56 O9 UNL 1 -2.765 2.252 3.837 1.00 0.00 O HETATM 57 O10 UNL 1 -1.414 4.413 4.285 1.00 0.00 O HETATM 58 O11 UNL 1 -1.711 2.550 6.259 1.00 0.00 O HETATM 59 C44 UNL 1 -2.199 1.307 6.585 1.00 0.00 C HETATM 60 C45 UNL 1 -2.307 1.250 8.115 1.00 0.00 C HETATM 61 O12 UNL 1 -2.780 0.045 8.545 1.00 0.00 O HETATM 62 C46 UNL 1 -1.833 -0.650 9.243 1.00 0.00 C HETATM 63 N2 UNL 1 -1.961 -2.069 9.081 1.00 0.00 N HETATM 64 C47 UNL 1 -2.768 -2.624 8.165 1.00 0.00 C HETATM 65 C48 UNL 1 -2.888 -3.991 8.006 1.00 0.00 C HETATM 66 C49 UNL 1 -2.150 -4.836 8.821 1.00 0.00 C HETATM 67 N3 UNL 1 -2.246 -6.246 8.682 1.00 0.00 N HETATM 68 N4 UNL 1 -1.348 -4.253 9.732 1.00 0.00 N HETATM 69 C50 UNL 1 -1.256 -2.906 9.858 1.00 0.00 C HETATM 70 O13 UNL 1 -0.473 -2.477 10.745 1.00 0.00 O HETATM 71 C51 UNL 1 -0.527 -0.127 8.667 1.00 0.00 C HETATM 72 O14 UNL 1 0.558 -0.381 9.484 1.00 0.00 O HETATM 73 C52 UNL 1 -0.859 1.359 8.608 1.00 0.00 C HETATM 74 O15 UNL 1 -0.793 1.867 9.897 1.00 0.00 O HETATM 75 C53 UNL 1 1.213 3.543 -5.090 1.00 0.00 C HETATM 76 O16 UNL 1 1.135 4.821 -4.625 1.00 0.00 O HETATM 77 C54 UNL 1 2.365 2.819 -4.449 1.00 0.00 C HETATM 78 C55 UNL 1 3.675 3.523 -4.531 1.00 0.00 C HETATM 79 C56 UNL 1 3.800 4.857 -3.896 1.00 0.00 C HETATM 80 C57 UNL 1 5.212 5.396 -4.086 1.00 0.00 C HETATM 81 O17 UNL 1 6.077 4.768 -4.696 1.00 0.00 O HETATM 82 O18 UNL 1 5.459 6.639 -3.528 1.00 0.00 O HETATM 83 H1 UNL 1 3.265 -5.477 -0.119 1.00 0.00 H HETATM 84 H2 UNL 1 1.880 -6.550 0.383 1.00 0.00 H HETATM 85 H3 UNL 1 2.794 -5.595 1.625 1.00 0.00 H HETATM 86 H4 UNL 1 1.046 -4.199 1.310 1.00 0.00 H HETATM 87 H5 UNL 1 2.025 -3.596 -0.059 1.00 0.00 H HETATM 88 H6 UNL 1 -0.302 -4.090 -0.799 1.00 0.00 H HETATM 89 H7 UNL 1 -0.151 -5.767 -0.156 1.00 0.00 H HETATM 90 H8 UNL 1 1.433 -4.539 -2.453 1.00 0.00 H HETATM 91 H9 UNL 1 1.773 -6.196 -1.752 1.00 0.00 H HETATM 92 H10 UNL 1 0.390 -6.515 -3.614 1.00 0.00 H HETATM 93 H11 UNL 1 -0.684 -6.684 -2.149 1.00 0.00 H HETATM 94 H12 UNL 1 -1.564 -4.390 -2.363 1.00 0.00 H HETATM 95 H13 UNL 1 -2.143 -3.734 -4.534 1.00 0.00 H HETATM 96 H14 UNL 1 -0.226 -6.102 -5.248 1.00 0.00 H HETATM 97 H15 UNL 1 -1.587 -5.631 -6.222 1.00 0.00 H HETATM 98 H16 UNL 1 0.533 -5.083 -7.320 1.00 0.00 H HETATM 99 H17 UNL 1 0.983 -2.892 -7.484 1.00 0.00 H HETATM 100 H18 UNL 1 -0.727 -2.216 -4.871 1.00 0.00 H HETATM 101 H19 UNL 1 0.828 -0.714 -6.914 1.00 0.00 H HETATM 102 H20 UNL 1 -0.811 0.213 -4.360 1.00 0.00 H HETATM 103 H21 UNL 1 0.803 1.456 -6.554 1.00 0.00 H HETATM 104 H22 UNL 1 -0.700 3.280 -5.981 1.00 0.00 H HETATM 105 H23 UNL 1 -1.675 5.243 -3.792 1.00 0.00 H HETATM 106 H24 UNL 1 -2.751 4.339 -2.752 1.00 0.00 H HETATM 107 H25 UNL 1 -1.528 4.333 -0.906 1.00 0.00 H HETATM 108 H26 UNL 1 -1.176 6.884 -2.285 1.00 0.00 H HETATM 109 H27 UNL 1 -0.978 6.605 -0.619 1.00 0.00 H HETATM 110 H28 UNL 1 2.925 3.597 -0.887 1.00 0.00 H HETATM 111 H29 UNL 1 1.674 1.264 -1.503 1.00 0.00 H HETATM 112 H30 UNL 1 1.378 1.232 0.276 1.00 0.00 H HETATM 113 H31 UNL 1 5.135 -1.104 -0.709 1.00 0.00 H HETATM 114 H32 UNL 1 3.894 -2.391 -0.910 1.00 0.00 H HETATM 115 H33 UNL 1 5.352 -2.681 0.971 1.00 0.00 H HETATM 116 H34 UNL 1 3.590 -2.636 1.456 1.00 0.00 H HETATM 117 H35 UNL 1 5.517 -0.178 1.576 1.00 0.00 H HETATM 118 H36 UNL 1 4.674 0.210 3.714 1.00 0.00 H HETATM 119 H37 UNL 1 3.966 -1.977 4.772 1.00 0.00 H HETATM 120 H38 UNL 1 2.984 -2.417 3.348 1.00 0.00 H HETATM 121 H39 UNL 1 2.615 0.027 5.243 1.00 0.00 H HETATM 122 H40 UNL 1 0.378 -0.389 5.271 1.00 0.00 H HETATM 123 H41 UNL 1 -0.029 -2.977 4.575 1.00 0.00 H HETATM 124 H42 UNL 1 0.749 -2.578 3.042 1.00 0.00 H HETATM 125 H43 UNL 1 -1.703 -1.065 4.332 1.00 0.00 H HETATM 126 H44 UNL 1 -2.612 -0.890 2.229 1.00 0.00 H HETATM 127 H45 UNL 1 0.045 -2.090 1.221 1.00 0.00 H HETATM 128 H46 UNL 1 -1.531 -2.725 0.722 1.00 0.00 H HETATM 129 H47 UNL 1 -0.515 0.207 0.554 1.00 0.00 H HETATM 130 H48 UNL 1 -1.833 0.352 -1.457 1.00 0.00 H HETATM 131 H49 UNL 1 -2.339 -2.041 -2.335 1.00 0.00 H HETATM 132 H50 UNL 1 -2.615 -2.606 -0.626 1.00 0.00 H HETATM 133 H51 UNL 1 -4.407 -0.923 -0.264 1.00 0.00 H HETATM 134 H52 UNL 1 -5.949 -0.847 -2.049 1.00 0.00 H HETATM 135 H53 UNL 1 -3.521 -1.999 -3.667 1.00 0.00 H HETATM 136 H54 UNL 1 -5.238 -2.460 -3.970 1.00 0.00 H HETATM 137 H55 UNL 1 -4.130 0.388 -4.099 1.00 0.00 H HETATM 138 H56 UNL 1 -5.812 -0.123 -4.422 1.00 0.00 H HETATM 139 H57 UNL 1 -3.373 -0.957 -6.059 1.00 0.00 H HETATM 140 H58 UNL 1 -5.089 -1.497 -6.347 1.00 0.00 H HETATM 141 H59 UNL 1 -5.765 0.864 -6.656 1.00 0.00 H HETATM 142 H60 UNL 1 -4.481 0.384 -7.774 1.00 0.00 H HETATM 143 H61 UNL 1 -4.366 2.190 -5.358 1.00 0.00 H HETATM 144 H62 UNL 1 -2.889 1.201 -5.772 1.00 0.00 H HETATM 145 H63 UNL 1 -3.523 2.391 -6.963 1.00 0.00 H HETATM 146 H64 UNL 1 3.111 3.040 1.492 1.00 0.00 H HETATM 147 H65 UNL 1 2.107 4.512 1.171 1.00 0.00 H HETATM 148 H66 UNL 1 2.310 2.498 5.080 1.00 0.00 H HETATM 149 H67 UNL 1 -2.269 4.795 3.958 1.00 0.00 H HETATM 150 H68 UNL 1 -1.650 0.453 6.191 1.00 0.00 H HETATM 151 H69 UNL 1 -3.257 1.272 6.217 1.00 0.00 H HETATM 152 H70 UNL 1 -2.904 2.110 8.412 1.00 0.00 H HETATM 153 H71 UNL 1 -1.852 -0.340 10.320 1.00 0.00 H HETATM 154 H72 UNL 1 -3.340 -1.984 7.534 1.00 0.00 H HETATM 155 H73 UNL 1 -3.536 -4.444 7.270 1.00 0.00 H HETATM 156 H74 UNL 1 -2.530 -6.800 9.513 1.00 0.00 H HETATM 157 H75 UNL 1 -2.049 -6.748 7.795 1.00 0.00 H HETATM 158 H76 UNL 1 -0.401 -0.513 7.637 1.00 0.00 H HETATM 159 H77 UNL 1 1.371 -0.198 8.935 1.00 0.00 H HETATM 160 H78 UNL 1 -0.212 1.891 7.886 1.00 0.00 H HETATM 161 H79 UNL 1 -1.666 1.987 10.317 1.00 0.00 H HETATM 162 H80 UNL 1 1.490 3.595 -6.205 1.00 0.00 H HETATM 163 H81 UNL 1 0.719 5.411 -5.329 1.00 0.00 H HETATM 164 H82 UNL 1 2.532 1.812 -4.946 1.00 0.00 H HETATM 165 H83 UNL 1 2.113 2.610 -3.362 1.00 0.00 H HETATM 166 H84 UNL 1 4.420 2.851 -4.020 1.00 0.00 H HETATM 167 H85 UNL 1 3.926 3.571 -5.632 1.00 0.00 H HETATM 168 H86 UNL 1 3.173 5.663 -4.322 1.00 0.00 H HETATM 169 H87 UNL 1 3.717 4.724 -2.807 1.00 0.00 H HETATM 170 H88 UNL 1 6.261 6.824 -2.930 1.00 0.00 H CONECT 1 2 83 84 85 CONECT 2 3 86 87 CONECT 3 4 88 89 CONECT 4 5 90 91 CONECT 5 6 92 93 CONECT 6 7 7 94 CONECT 7 8 95 CONECT 8 9 96 97 CONECT 9 10 10 98 CONECT 10 11 99 CONECT 11 12 12 100 CONECT 12 13 101 CONECT 13 14 14 102 CONECT 14 15 103 CONECT 15 16 75 104 CONECT 16 17 CONECT 17 18 105 106 CONECT 18 19 20 107 CONECT 19 108 109 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 49 110 CONECT 24 25 111 112 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 113 114 CONECT 29 30 115 116 CONECT 30 31 31 117 CONECT 31 32 118 CONECT 32 33 119 120 CONECT 33 34 34 121 CONECT 34 35 122 CONECT 35 36 123 124 CONECT 36 37 37 125 CONECT 37 38 126 CONECT 38 39 127 128 CONECT 39 40 40 129 CONECT 40 41 130 CONECT 41 42 131 132 CONECT 42 43 43 133 CONECT 43 44 134 CONECT 44 45 135 136 CONECT 45 46 137 138 CONECT 46 47 139 140 CONECT 47 48 141 142 CONECT 48 143 144 145 CONECT 49 50 146 147 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 148 CONECT 54 55 CONECT 55 56 56 57 58 CONECT 57 149 CONECT 58 59 CONECT 59 60 150 151 CONECT 60 61 73 152 CONECT 61 62 CONECT 62 63 71 153 CONECT 63 64 69 CONECT 64 65 65 154 CONECT 65 66 155 CONECT 66 67 68 68 CONECT 67 156 157 CONECT 68 69 CONECT 69 70 70 CONECT 71 72 73 158 CONECT 72 159 CONECT 73 74 160 CONECT 74 161 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 HMDB0292461 (CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/LTE4))CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O INCHI for HMDB0292461 (CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/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/h11-14,17-18,20-21,23-26,28-32,36,39-40,45-49,53-55,62,66-67H,3-10,15-16,19,22,27,33-35,37-38,41-44,58H2,1-2H3,(H,63,64)(H,70,71)(H,72,73)(H2,59,60,69)/b13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,31-29-,36-32+/t45-,46+,47+,48-,49-,53-,54-,55-/m1/s1 3D Structure for HMDB0292461 (CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/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-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-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-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-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=C/C\C=C/CCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[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/h11-14,17-18,20-21,23-26,28-32,36,39-40,45-49,53-55,62,66-67H,3-10,15-16,19,22,27,33-35,37-38,41-44,58H2,1-2H3,(H,63,64)(H,70,71)(H,72,73)(H2,59,60,69)/b13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,31-29-,36-32+/t45-,46+,47+,48-,49-,53-,54-,55-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IVKPDITYRSXLDK-BFPUJJAKSA-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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