Showing metabocard for CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z)) (HMDB0292562)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-17 08:16:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:08:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0292562 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z)) 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(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of one Prostaglandin F2alpha at the C-1 position and one chain of 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl 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 HMDB0292562 (CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z)))
Mrv1652309172110162D
77 79 0 0 1 0 999 V2000
-1.3967 -3.3902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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76 77 1 1 0 0 0
M END
3D MOL for HMDB0292562 (CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z)))HMDB0292562
RDKit 3D
CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z))
162164 0 0 0 0 0 0 0 0999 V2000
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17.1101 0.1135 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1712 -0.1904 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 2.0657 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6542 0.0933 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8550 0.6480 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7431 -1.0961 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3817 2.3825 4.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 2.4333 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2870 -0.0859 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 1.1275 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 -3.0496 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4215 -2.7414 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7074 -4.5327 2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4170 -6.8401 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9233 -7.8900 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
42 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
59 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
63 66 1 0
66 67 1 0
56 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
72 73 1 0
73 74 1 0
73 75 2 0
75 76 1 0
76 77 2 0
67 25 1 0
76 70 1 0
69 36 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
2 82 1 0
3 83 1 0
4 84 1 0
5 85 1 0
5 86 1 0
6 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
10 92 1 0
11 93 1 0
11 94 1 0
12 95 1 0
13 96 1 0
14 97 1 0
14 98 1 0
15 99 1 0
16100 1 0
17101 1 0
17102 1 0
18103 1 0
18104 1 0
19105 1 0
19106 1 0
20107 1 0
20108 1 0
21109 1 0
21110 1 0
25111 1 1
26112 1 0
26113 1 0
30114 1 0
30115 1 0
31116 1 0
31117 1 0
32118 1 0
32119 1 0
33120 1 0
34121 1 0
35122 1 0
35123 1 0
36124 1 1
37125 1 6
38126 1 0
39127 1 0
39128 1 0
40129 1 6
41130 1 0
42131 1 1
43132 1 0
44133 1 0
45134 1 6
46135 1 0
47136 1 0
47137 1 0
48138 1 0
48139 1 0
49140 1 0
49141 1 0
50142 1 0
50143 1 0
51144 1 0
51145 1 0
51146 1 0
52147 1 1
53148 1 0
54149 1 1
55150 1 0
56151 1 6
57152 1 0
57153 1 0
61154 1 0
65155 1 0
67156 1 0
67157 1 0
69158 1 1
71159 1 0
72160 1 0
74161 1 0
74162 1 0
M END
3D SDF for HMDB0292562 (CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z)))
Mrv1652309172110162D
77 79 0 0 1 0 999 V2000
-1.3967 -3.3902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9092 -2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 -1.9697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0869 -0.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0658 -1.3935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 -2.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0890 -2.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 -0.7280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0465 -0.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1718 0.8324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9222 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 0.5181 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.0207 1.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0598 1.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 0.5552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2426 0.8982 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.2788 1.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 1.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0080 1.2415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7872 0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1831 0.2177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6576 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 -1.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0495 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2161 -2.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2462 -1.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 -1.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6945 -1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 -2.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1941 -2.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 -1.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3779 -1.0020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1596 -0.6111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2177 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8165 1.0120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6718 1.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2832 1.7038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5625 2.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3109 3.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8817 4.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6829 3.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 4.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 5.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 5.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5879 6.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9094 0.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7311 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5539 -0.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5269 0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1116 0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8009 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5253 0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2454 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2324 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5115 1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8037 1.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0828 1.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0697 2.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7776 3.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4985 2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2064 3.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1933 4.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9012 4.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8882 5.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1673 5.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1542 6.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4333 6.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7255 6.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0046 6.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 1.5621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0013 2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4450 1.8974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1369 2.7399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
2 8 1 0 0 0 0
9 6 1 6 0 0 0
9 10 1 0 0 0 0
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
34 33 1 6 0 0 0
9 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
38 40 1 0 0 0 0
40 41 1 1 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
23 50 1 1 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
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 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
11 74 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 0 0 0 0
40 76 1 0 0 0 0
76 77 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0292562
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
> <INCHI_IDENTIFIER>
InChI=1S/C54H85N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-50(62)73-42-38-70-49(61)31-27-24-23-26-30-44-46(60)37-45(59)43(34-33-41(58)29-25-6-4-2)51(63)52(64)47(40-72-77(68,69)75-76(66,67)71-39-42)74-53(44)57-36-35-48(55)56-54(57)65/h5,7,9-10,12-13,15-16,18-19,23,26,33-36,41-47,51-53,58-60,63-64H,3-4,6,8,11,14,17,20-22,24-25,27-32,37-40H2,1-2H3,(H,66,67)(H,68,69)(H2,55,56,65)/b7-5-,10-9-,13-12-,16-15-,19-18-,26-23-,34-33+/t41-,42+,43-,44-,45+,46-,47+,51-,52+,53+/m0/s1
> <INCHI_KEY>
HPNLRNSUJUASMF-XSEIEPBJSA-N
> <FORMULA>
C54H85N3O18P2
> <MOLECULAR_WEIGHT>
1126.225
> <EXACT_MASS>
1125.530336905
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
117.24461882621775
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,9R,16E,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
> <ALOGPS_LOGP>
4.33
> <JCHEM_LOGP>
6.491783126457252
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.27202341981994
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8725477095242282
> <JCHEM_PKA_STRONGEST_BASIC>
0.39160125798734147
> <JCHEM_POLAR_SURFACE_AREA>
323.96000000000004
> <JCHEM_REFRACTIVITY>
296.69019999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.30e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,16E,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0292562 (CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z)))HMDB0292562
RDKit 3D
CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z))
162164 0 0 0 0 0 0 0 0999 V2000
17.6406 -2.7898 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9209 -1.4395 1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6340 -0.4730 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1101 0.1135 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7342 -0.1090 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7078 -0.5803 -1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1790 0.0922 -2.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5269 1.3835 -2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3823 2.1837 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2633 2.5811 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9316 2.2527 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1048 1.5107 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9698 1.9945 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4355 3.2750 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2004 3.4126 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4052 2.5086 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4914 1.0614 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3613 0.3722 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1413 0.6546 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8238 2.0248 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5632 2.0455 2.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3642 1.2211 2.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1139 0.9351 3.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4945 0.7440 1.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3734 -0.0243 2.1935 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5278 -1.4110 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 -1.4412 0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 -2.4072 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 -3.1568 -1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 -2.6233 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 -1.8616 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1489 -2.4164 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 -1.5834 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9210 -2.0529 -3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7661 -3.0961 -2.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9193 -2.4236 -1.6922 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0996 -2.2857 -2.5321 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2355 -3.3836 -3.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4273 -1.9491 -1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5105 -0.4627 -1.5502 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3986 0.2655 -2.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7202 -0.2739 -0.1067 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0683 -0.0242 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1782 0.0942 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4747 0.3516 0.4348 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6167 -0.5370 1.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5177 1.7440 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3681 2.7616 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4175 4.1579 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2601 5.1134 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4084 4.8523 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8321 0.9041 0.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2089 1.5072 -0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7496 0.3926 1.3099 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1130 1.5096 1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7332 -0.4712 0.5037 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4003 -0.2095 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6362 0.1086 2.5744 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2377 0.7185 3.3050 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.8823 -0.1586 4.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5271 2.3074 3.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 0.6998 2.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 2.0481 2.3510 P 0 0 0 0 0 5 0 0 0 0 0 0
-1.3996 3.0207 3.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 2.8798 0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6723 1.6479 2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0857 0.6349 1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1520 -1.7000 0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9311 -2.7293 -0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6902 -3.8394 0.2734 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4054 -3.7001 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1414 -4.6904 1.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1374 -5.9257 1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8915 -6.9692 1.9253 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4278 -6.0327 0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6992 -5.0263 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0812 -5.2980 -1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0043 -3.5756 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9365 -2.9959 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5949 -2.6848 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8608 -1.5515 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0315 -1.1042 3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6901 -0.2426 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7511 0.8352 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4234 -1.1019 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9698 0.5588 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1649 -1.5604 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2255 -0.4012 -3.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1000 2.0740 -3.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5438 1.2973 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3076 2.5641 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3152 3.2052 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0560 1.5351 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4280 3.1069 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4686 0.5273 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4275 1.3755 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2495 3.9617 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2615 3.8499 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8812 4.4765 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4819 2.8772 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4276 0.6221 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5440 0.6916 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5488 -0.7404 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 0.5423 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 -0.1135 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1076 0.3529 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5574 2.8009 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8524 2.3527 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 3.0528 2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4254 1.4587 2.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 -0.1248 3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 -2.1831 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 -1.6976 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2283 -2.2871 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 -3.6950 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 -1.8958 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 -0.8078 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5647 -2.4638 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0359 -3.4385 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 -0.5414 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 -1.6894 -4.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1393 -3.7061 -3.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0687 -3.6323 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 -1.3399 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9433 -1.4390 -3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6613 -3.1638 -4.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7959 -2.6039 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1795 -2.0283 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4955 -0.0226 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6200 -0.2269 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3649 -1.1683 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2214 0.0862 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2515 0.0098 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3506 0.2513 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2307 -0.2074 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7786 1.8788 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5178 1.8809 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3906 2.6235 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1856 2.6250 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3867 4.3145 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6165 4.3150 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2290 6.1610 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3151 4.9343 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6510 5.7822 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2674 4.4671 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1159 4.0658 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3969 1.6514 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5813 2.4152 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1712 -0.1904 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 2.0657 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6542 0.0933 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8550 0.6480 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7431 -1.0961 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3817 2.3825 4.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 2.4333 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2870 -0.0859 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 1.1275 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 -3.0496 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4215 -2.7414 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7074 -4.5327 2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4170 -6.8401 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9233 -7.8900 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
42 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
59 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
63 66 1 0
66 67 1 0
56 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
72 73 1 0
73 74 1 0
73 75 2 0
75 76 1 0
76 77 2 0
67 25 1 0
76 70 1 0
69 36 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
2 82 1 0
3 83 1 0
4 84 1 0
5 85 1 0
5 86 1 0
6 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
10 92 1 0
11 93 1 0
11 94 1 0
12 95 1 0
13 96 1 0
14 97 1 0
14 98 1 0
15 99 1 0
16100 1 0
17101 1 0
17102 1 0
18103 1 0
18104 1 0
19105 1 0
19106 1 0
20107 1 0
20108 1 0
21109 1 0
21110 1 0
25111 1 1
26112 1 0
26113 1 0
30114 1 0
30115 1 0
31116 1 0
31117 1 0
32118 1 0
32119 1 0
33120 1 0
34121 1 0
35122 1 0
35123 1 0
36124 1 1
37125 1 6
38126 1 0
39127 1 0
39128 1 0
40129 1 6
41130 1 0
42131 1 1
43132 1 0
44133 1 0
45134 1 6
46135 1 0
47136 1 0
47137 1 0
48138 1 0
48139 1 0
49140 1 0
49141 1 0
50142 1 0
50143 1 0
51144 1 0
51145 1 0
51146 1 0
52147 1 1
53148 1 0
54149 1 1
55150 1 0
56151 1 6
57152 1 0
57153 1 0
61154 1 0
65155 1 0
67156 1 0
67157 1 0
69158 1 1
71159 1 0
72160 1 0
74161 1 0
74162 1 0
M END
PDB for HMDB0292562 (CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z)))HEADER PROTEIN 17-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-SEP-21 0 HETATM 1 N UNK 0 -2.607 -6.328 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 -1.697 -5.086 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -2.318 -3.677 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -1.408 -2.434 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.029 -1.025 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 0.123 -2.601 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 0.744 -4.011 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.166 -5.253 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.033 -1.359 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 0.087 -0.054 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 0.321 1.554 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.721 0.926 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 3.241 0.949 0.000 0.00 0.00 O+0 HETATM 14 P UNK 0 4.778 0.967 0.000 0.00 0.00 P+0 HETATM 15 O UNK 0 3.772 2.260 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 5.712 2.741 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 6.470 1.036 0.000 0.00 0.00 O+0 HETATM 18 P UNK 0 7.920 1.677 0.000 0.00 0.00 P+0 HETATM 19 O UNK 0 7.987 3.548 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 7.498 3.348 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 9.348 2.318 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 10.803 1.770 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 11.542 0.406 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 12.428 -0.875 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 12.510 -2.436 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 11.292 -3.403 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 11.603 -4.962 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 9.793 -3.034 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.371 -3.603 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.896 -3.167 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.646 -4.100 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.096 -4.325 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.808 -3.435 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.572 -1.870 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.031 -1.141 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 4.140 -2.612 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 5.202 0.026 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.257 1.889 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 6.854 2.180 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 4.262 3.181 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.783 4.981 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4.314 6.596 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 5.379 7.708 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 6.875 7.341 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 4.949 9.187 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.453 9.554 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 3.023 11.032 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.528 11.399 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 1.097 12.878 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 12.898 1.410 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 14.431 1.076 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 14.101 -0.428 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 15.917 1.547 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 17.008 0.424 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 18.295 1.441 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 19.647 0.606 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 20.992 1.410 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 20.967 2.950 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 19.622 3.699 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 18.300 2.908 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 16.954 3.657 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 16.930 5.197 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 18.252 5.988 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 19.597 5.239 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 20.919 6.030 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 20.894 7.569 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 22.216 8.360 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 22.191 9.900 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 20.846 10.649 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 20.821 12.189 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 19.476 12.938 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 18.154 12.147 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 16.809 12.896 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 1.210 2.916 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 0.002 4.013 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 2.697 3.542 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 2.122 5.115 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 34 CONECT 10 9 11 CONECT 11 10 12 74 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 50 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 9 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 76 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 CONECT 50 23 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 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 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 CONECT 74 11 75 76 CONECT 75 74 CONECT 76 74 40 77 CONECT 77 76 MASTER 0 0 0 0 0 0 0 0 77 0 158 0 END 3D PDB for HMDB0292562 (CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z)))COMPND HMDB0292562 HETATM 1 C1 UNL 1 17.641 -2.790 1.919 1.00 0.00 C HETATM 2 C2 UNL 1 16.921 -1.439 1.963 1.00 0.00 C HETATM 3 C3 UNL 1 17.634 -0.473 1.122 1.00 0.00 C HETATM 4 C4 UNL 1 17.110 0.113 0.081 1.00 0.00 C HETATM 5 C5 UNL 1 15.734 -0.109 -0.404 1.00 0.00 C HETATM 6 C6 UNL 1 15.708 -0.580 -1.805 1.00 0.00 C HETATM 7 C7 UNL 1 15.179 0.092 -2.770 1.00 0.00 C HETATM 8 C8 UNL 1 14.527 1.384 -2.760 1.00 0.00 C HETATM 9 C9 UNL 1 14.382 2.184 -1.582 1.00 0.00 C HETATM 10 C10 UNL 1 13.263 2.581 -1.014 1.00 0.00 C HETATM 11 C11 UNL 1 11.932 2.253 -1.520 1.00 0.00 C HETATM 12 C12 UNL 1 11.105 1.511 -0.530 1.00 0.00 C HETATM 13 C13 UNL 1 9.970 1.995 -0.070 1.00 0.00 C HETATM 14 C14 UNL 1 9.435 3.275 -0.472 1.00 0.00 C HETATM 15 C15 UNL 1 8.200 3.413 -1.190 1.00 0.00 C HETATM 16 C16 UNL 1 7.405 2.509 -1.634 1.00 0.00 C HETATM 17 C17 UNL 1 7.491 1.061 -1.563 1.00 0.00 C HETATM 18 C18 UNL 1 6.361 0.372 -0.905 1.00 0.00 C HETATM 19 C19 UNL 1 6.141 0.655 0.521 1.00 0.00 C HETATM 20 C20 UNL 1 5.824 2.025 0.968 1.00 0.00 C HETATM 21 C21 UNL 1 5.563 2.046 2.477 1.00 0.00 C HETATM 22 C22 UNL 1 4.364 1.221 2.765 1.00 0.00 C HETATM 23 O1 UNL 1 4.114 0.935 3.987 1.00 0.00 O HETATM 24 O2 UNL 1 3.494 0.744 1.797 1.00 0.00 O HETATM 25 C23 UNL 1 2.373 -0.024 2.193 1.00 0.00 C HETATM 26 C24 UNL 1 2.528 -1.411 1.572 1.00 0.00 C HETATM 27 O3 UNL 1 2.164 -1.441 0.219 1.00 0.00 O HETATM 28 C25 UNL 1 1.513 -2.407 -0.488 1.00 0.00 C HETATM 29 O4 UNL 1 2.057 -3.157 -1.338 1.00 0.00 O HETATM 30 C26 UNL 1 0.059 -2.623 -0.272 1.00 0.00 C HETATM 31 C27 UNL 1 -0.743 -1.862 -1.340 1.00 0.00 C HETATM 32 C28 UNL 1 -2.149 -2.416 -1.480 1.00 0.00 C HETATM 33 C29 UNL 1 -2.893 -1.583 -2.420 1.00 0.00 C HETATM 34 C30 UNL 1 -3.921 -2.053 -3.106 1.00 0.00 C HETATM 35 C31 UNL 1 -4.766 -3.096 -2.430 1.00 0.00 C HETATM 36 C32 UNL 1 -5.919 -2.424 -1.692 1.00 0.00 C HETATM 37 C33 UNL 1 -7.100 -2.286 -2.532 1.00 0.00 C HETATM 38 O5 UNL 1 -7.236 -3.384 -3.377 1.00 0.00 O HETATM 39 C34 UNL 1 -8.427 -1.949 -1.955 1.00 0.00 C HETATM 40 C35 UNL 1 -8.510 -0.463 -1.550 1.00 0.00 C HETATM 41 O6 UNL 1 -9.399 0.266 -2.303 1.00 0.00 O HETATM 42 C36 UNL 1 -8.720 -0.274 -0.107 1.00 0.00 C HETATM 43 C37 UNL 1 -10.068 -0.024 0.415 1.00 0.00 C HETATM 44 C38 UNL 1 -11.178 0.094 -0.279 1.00 0.00 C HETATM 45 C39 UNL 1 -12.475 0.352 0.435 1.00 0.00 C HETATM 46 O7 UNL 1 -12.617 -0.537 1.500 1.00 0.00 O HETATM 47 C40 UNL 1 -12.518 1.744 1.036 1.00 0.00 C HETATM 48 C41 UNL 1 -12.368 2.762 -0.063 1.00 0.00 C HETATM 49 C42 UNL 1 -12.417 4.158 0.520 1.00 0.00 C HETATM 50 C43 UNL 1 -12.260 5.113 -0.648 1.00 0.00 C HETATM 51 C44 UNL 1 -13.408 4.852 -1.601 1.00 0.00 C HETATM 52 C45 UNL 1 -7.832 0.904 0.362 1.00 0.00 C HETATM 53 O8 UNL 1 -7.209 1.507 -0.725 1.00 0.00 O HETATM 54 C46 UNL 1 -6.750 0.393 1.310 1.00 0.00 C HETATM 55 O9 UNL 1 -6.113 1.510 1.830 1.00 0.00 O HETATM 56 C47 UNL 1 -5.733 -0.471 0.504 1.00 0.00 C HETATM 57 C48 UNL 1 -4.400 -0.209 1.238 1.00 0.00 C HETATM 58 O10 UNL 1 -4.636 0.109 2.574 1.00 0.00 O HETATM 59 P1 UNL 1 -3.238 0.718 3.305 1.00 0.00 P HETATM 60 O11 UNL 1 -2.882 -0.159 4.483 1.00 0.00 O HETATM 61 O12 UNL 1 -3.527 2.307 3.810 1.00 0.00 O HETATM 62 O13 UNL 1 -1.929 0.700 2.237 1.00 0.00 O HETATM 63 P2 UNL 1 -0.951 2.048 2.351 1.00 0.00 P HETATM 64 O14 UNL 1 -1.400 3.021 3.413 1.00 0.00 O HETATM 65 O15 UNL 1 -1.039 2.880 0.857 1.00 0.00 O HETATM 66 O16 UNL 1 0.672 1.648 2.573 1.00 0.00 O HETATM 67 C49 UNL 1 1.086 0.635 1.736 1.00 0.00 C HETATM 68 O17 UNL 1 -6.152 -1.700 0.594 1.00 0.00 O HETATM 69 C50 UNL 1 -5.931 -2.729 -0.266 1.00 0.00 C HETATM 70 N1 UNL 1 -6.690 -3.839 0.273 1.00 0.00 N HETATM 71 C51 UNL 1 -7.405 -3.700 1.412 1.00 0.00 C HETATM 72 C52 UNL 1 -8.141 -4.690 1.995 1.00 0.00 C HETATM 73 C53 UNL 1 -8.137 -5.926 1.348 1.00 0.00 C HETATM 74 N2 UNL 1 -8.892 -6.969 1.925 1.00 0.00 N HETATM 75 N3 UNL 1 -7.428 -6.033 0.236 1.00 0.00 N HETATM 76 C54 UNL 1 -6.699 -5.026 -0.328 1.00 0.00 C HETATM 77 O18 UNL 1 -6.081 -5.298 -1.384 1.00 0.00 O HETATM 78 H1 UNL 1 17.004 -3.576 2.324 1.00 0.00 H HETATM 79 H2 UNL 1 17.937 -2.996 0.866 1.00 0.00 H HETATM 80 H3 UNL 1 18.595 -2.685 2.490 1.00 0.00 H HETATM 81 H4 UNL 1 15.861 -1.551 1.804 1.00 0.00 H HETATM 82 H5 UNL 1 17.032 -1.104 3.054 1.00 0.00 H HETATM 83 H6 UNL 1 18.690 -0.243 1.410 1.00 0.00 H HETATM 84 H7 UNL 1 17.751 0.835 -0.481 1.00 0.00 H HETATM 85 H8 UNL 1 15.423 -1.102 0.150 1.00 0.00 H HETATM 86 H9 UNL 1 14.970 0.559 -0.064 1.00 0.00 H HETATM 87 H10 UNL 1 16.165 -1.560 -2.064 1.00 0.00 H HETATM 88 H11 UNL 1 15.226 -0.401 -3.803 1.00 0.00 H HETATM 89 H12 UNL 1 15.100 2.074 -3.533 1.00 0.00 H HETATM 90 H13 UNL 1 13.544 1.297 -3.310 1.00 0.00 H HETATM 91 H14 UNL 1 15.308 2.564 -1.060 1.00 0.00 H HETATM 92 H15 UNL 1 13.315 3.205 -0.094 1.00 0.00 H HETATM 93 H16 UNL 1 12.056 1.535 -2.396 1.00 0.00 H HETATM 94 H17 UNL 1 11.428 3.107 -1.973 1.00 0.00 H HETATM 95 H18 UNL 1 11.469 0.527 -0.180 1.00 0.00 H HETATM 96 H19 UNL 1 9.428 1.375 0.695 1.00 0.00 H HETATM 97 H20 UNL 1 10.250 3.962 -0.874 1.00 0.00 H HETATM 98 H21 UNL 1 9.262 3.850 0.554 1.00 0.00 H HETATM 99 H22 UNL 1 7.881 4.476 -1.399 1.00 0.00 H HETATM 100 H23 UNL 1 6.482 2.877 -2.170 1.00 0.00 H HETATM 101 H24 UNL 1 8.428 0.622 -1.175 1.00 0.00 H HETATM 102 H25 UNL 1 7.544 0.692 -2.676 1.00 0.00 H HETATM 103 H26 UNL 1 6.549 -0.740 -1.036 1.00 0.00 H HETATM 104 H27 UNL 1 5.392 0.542 -1.497 1.00 0.00 H HETATM 105 H28 UNL 1 5.418 -0.114 0.955 1.00 0.00 H HETATM 106 H29 UNL 1 7.108 0.353 1.060 1.00 0.00 H HETATM 107 H30 UNL 1 6.557 2.801 0.789 1.00 0.00 H HETATM 108 H31 UNL 1 4.852 2.353 0.498 1.00 0.00 H HETATM 109 H32 UNL 1 5.543 3.053 2.882 1.00 0.00 H HETATM 110 H33 UNL 1 6.425 1.459 2.918 1.00 0.00 H HETATM 111 H34 UNL 1 2.387 -0.125 3.282 1.00 0.00 H HETATM 112 H35 UNL 1 2.033 -2.183 2.155 1.00 0.00 H HETATM 113 H36 UNL 1 3.628 -1.698 1.588 1.00 0.00 H HETATM 114 H37 UNL 1 -0.228 -2.287 0.741 1.00 0.00 H HETATM 115 H38 UNL 1 -0.195 -3.695 -0.429 1.00 0.00 H HETATM 116 H39 UNL 1 -0.204 -1.896 -2.311 1.00 0.00 H HETATM 117 H40 UNL 1 -0.775 -0.808 -0.991 1.00 0.00 H HETATM 118 H41 UNL 1 -2.565 -2.464 -0.468 1.00 0.00 H HETATM 119 H42 UNL 1 -2.036 -3.438 -1.906 1.00 0.00 H HETATM 120 H43 UNL 1 -2.590 -0.541 -2.560 1.00 0.00 H HETATM 121 H44 UNL 1 -4.136 -1.689 -4.117 1.00 0.00 H HETATM 122 H45 UNL 1 -5.139 -3.706 -3.288 1.00 0.00 H HETATM 123 H46 UNL 1 -4.069 -3.632 -1.763 1.00 0.00 H HETATM 124 H47 UNL 1 -5.477 -1.340 -1.668 1.00 0.00 H HETATM 125 H48 UNL 1 -6.943 -1.439 -3.290 1.00 0.00 H HETATM 126 H49 UNL 1 -7.661 -3.164 -4.235 1.00 0.00 H HETATM 127 H50 UNL 1 -8.796 -2.604 -1.170 1.00 0.00 H HETATM 128 H51 UNL 1 -9.179 -2.028 -2.771 1.00 0.00 H HETATM 129 H52 UNL 1 -7.495 -0.023 -1.882 1.00 0.00 H HETATM 130 H53 UNL 1 -9.620 -0.227 -3.124 1.00 0.00 H HETATM 131 H54 UNL 1 -8.365 -1.168 0.494 1.00 0.00 H HETATM 132 H55 UNL 1 -10.221 0.086 1.517 1.00 0.00 H HETATM 133 H56 UNL 1 -11.251 0.010 -1.344 1.00 0.00 H HETATM 134 H57 UNL 1 -13.351 0.251 -0.225 1.00 0.00 H HETATM 135 H58 UNL 1 -12.231 -0.207 2.347 1.00 0.00 H HETATM 136 H59 UNL 1 -11.779 1.879 1.849 1.00 0.00 H HETATM 137 H60 UNL 1 -13.518 1.881 1.488 1.00 0.00 H HETATM 138 H61 UNL 1 -11.391 2.624 -0.592 1.00 0.00 H HETATM 139 H62 UNL 1 -13.186 2.625 -0.791 1.00 0.00 H HETATM 140 H63 UNL 1 -13.387 4.314 1.021 1.00 0.00 H HETATM 141 H64 UNL 1 -11.617 4.315 1.249 1.00 0.00 H HETATM 142 H65 UNL 1 -12.229 6.161 -0.297 1.00 0.00 H HETATM 143 H66 UNL 1 -11.315 4.934 -1.191 1.00 0.00 H HETATM 144 H67 UNL 1 -13.651 5.782 -2.163 1.00 0.00 H HETATM 145 H68 UNL 1 -14.267 4.467 -1.006 1.00 0.00 H HETATM 146 H69 UNL 1 -13.116 4.066 -2.306 1.00 0.00 H HETATM 147 H70 UNL 1 -8.397 1.651 0.915 1.00 0.00 H HETATM 148 H71 UNL 1 -7.581 2.415 -0.909 1.00 0.00 H HETATM 149 H72 UNL 1 -7.171 -0.190 2.132 1.00 0.00 H HETATM 150 H73 UNL 1 -5.823 2.066 1.063 1.00 0.00 H HETATM 151 H74 UNL 1 -5.654 0.093 -0.418 1.00 0.00 H HETATM 152 H75 UNL 1 -3.855 0.648 0.797 1.00 0.00 H HETATM 153 H76 UNL 1 -3.743 -1.096 1.151 1.00 0.00 H HETATM 154 H77 UNL 1 -3.382 2.382 4.793 1.00 0.00 H HETATM 155 H78 UNL 1 -0.425 2.433 0.228 1.00 0.00 H HETATM 156 H79 UNL 1 0.287 -0.086 1.477 1.00 0.00 H HETATM 157 H80 UNL 1 1.354 1.128 0.755 1.00 0.00 H HETATM 158 H81 UNL 1 -4.857 -3.050 -0.027 1.00 0.00 H HETATM 159 H82 UNL 1 -7.421 -2.741 1.955 1.00 0.00 H HETATM 160 H83 UNL 1 -8.707 -4.533 2.921 1.00 0.00 H HETATM 161 H84 UNL 1 -9.417 -6.840 2.813 1.00 0.00 H HETATM 162 H85 UNL 1 -8.923 -7.890 1.451 1.00 0.00 H CONECT 1 2 78 79 80 CONECT 2 3 81 82 CONECT 3 4 4 83 CONECT 4 5 84 CONECT 5 6 85 86 CONECT 6 7 7 87 CONECT 7 8 88 CONECT 8 9 89 90 CONECT 9 10 10 91 CONECT 10 11 92 CONECT 11 12 93 94 CONECT 12 13 13 95 CONECT 13 14 96 CONECT 14 15 97 98 CONECT 15 16 16 99 CONECT 16 17 100 CONECT 17 18 101 102 CONECT 18 19 103 104 CONECT 19 20 105 106 CONECT 20 21 107 108 CONECT 21 22 109 110 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 67 111 CONECT 26 27 112 113 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 114 115 CONECT 31 32 116 117 CONECT 32 33 118 119 CONECT 33 34 34 120 CONECT 34 35 121 CONECT 35 36 122 123 CONECT 36 37 69 124 CONECT 37 38 39 125 CONECT 38 126 CONECT 39 40 127 128 CONECT 40 41 42 129 CONECT 41 130 CONECT 42 43 52 131 CONECT 43 44 44 132 CONECT 44 45 133 CONECT 45 46 47 134 CONECT 46 135 CONECT 47 48 136 137 CONECT 48 49 138 139 CONECT 49 50 140 141 CONECT 50 51 142 143 CONECT 51 144 145 146 CONECT 52 53 54 147 CONECT 53 148 CONECT 54 55 56 149 CONECT 55 150 CONECT 56 57 68 151 CONECT 57 58 152 153 CONECT 58 59 CONECT 59 60 60 61 62 CONECT 61 154 CONECT 62 63 CONECT 63 64 64 65 66 CONECT 65 155 CONECT 66 67 CONECT 67 156 157 CONECT 68 69 CONECT 69 70 158 CONECT 70 71 76 CONECT 71 72 72 159 CONECT 72 73 160 CONECT 73 74 75 75 CONECT 74 161 162 CONECT 75 76 CONECT 76 77 77 END SMILES for HMDB0292562 (CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z)))CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC INCHI for HMDB0292562 (CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z)))InChI=1S/C54H85N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-50(62)73-42-38-70-49(61)31-27-24-23-26-30-44-46(60)37-45(59)43(34-33-41(58)29-25-6-4-2)51(63)52(64)47(40-72-77(68,69)75-76(66,67)71-39-42)74-53(44)57-36-35-48(55)56-54(57)65/h5,7,9-10,12-13,15-16,18-19,23,26,33-36,41-47,51-53,58-60,63-64H,3-4,6,8,11,14,17,20-22,24-25,27-32,37-40H2,1-2H3,(H,66,67)(H,68,69)(H2,55,56,65)/b7-5-,10-9-,13-12-,16-15-,19-18-,26-23-,34-33+/t41-,42+,43-,44-,45+,46-,47+,51-,52+,53+/m0/s1 3D Structure for HMDB0292562 (CDP-DG(PGF2alpha/22:5(7Z,10Z,13Z,16Z,19Z))) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H85N3O18P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1126.225 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1125.530336905 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,9R,16E,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,9R,16E,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H85N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-50(62)73-42-38-70-49(61)31-27-24-23-26-30-44-46(60)37-45(59)43(34-33-41(58)29-25-6-4-2)51(63)52(64)47(40-72-77(68,69)75-76(66,67)71-39-42)74-53(44)57-36-35-48(55)56-54(57)65/h5,7,9-10,12-13,15-16,18-19,23,26,33-36,41-47,51-53,58-60,63-64H,3-4,6,8,11,14,17,20-22,24-25,27-32,37-40H2,1-2H3,(H,66,67)(H,68,69)(H2,55,56,65)/b7-5-,10-9-,13-12-,16-15-,19-18-,26-23-,34-33+/t41-,42+,43-,44-,45+,46-,47+,51-,52+,53+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HPNLRNSUJUASMF-XSEIEPBJSA-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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