Showing metabocard for PI(18:3(6Z,9Z,12Z)/LTE4) (HMDB0276789)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-13 06:25:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:00:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0276789 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PI(18:3(6Z,9Z,12Z)/LTE4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PI(18:3(6Z,9Z,12Z)/LTE4) is an oxidized phosphatidylinositol (PI). Phosphatidylinositols are important lipids, both as a key membrane constituent and as a participant in essential metabolic processes, both directly and via a number of metabolites. Phosphatidylinositols are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to inositol (hexahydroxycyclohexane). Phosphatidylinositols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PI(18:3(6Z,9Z,12Z)/LTE4), in particular, consists of one chain of 6Z,9Z,12Z-octadecatrienoyl at the C-1 position and one chain of Leukotriene E4 at the C-2 position. The inositol group that is part of every phosphatidylinositol lipid is covalently linked to the phosphate group that acts as a bridge to the lipid tail. In most organisms, the stereochemical form of this inositol is myo-D-inositol (with one axial hydroxyl in position 2 with the remainder equatorial), although other forms can be found in certain plant phosphatidylinositols. Phosphatidylinositol is especially abundant in brain tissue, where it can amount to 10% of the phospholipids, but it is present in all tissues and cell types. There is usually less of it than of phosphatidylcholine, phosphatidylethanolamine and phosphatidylserine. In animal tissues, phosphatidylinositol is the primary source of the arachidonic acid required for biosynthesis of eicosanoids, including prostaglandins, via the action of the enzyme phospholipase A2. Phosphatidylinositol can be phosphorylated by a number of different kinases that place the phosphate moiety on positions 4 and 5 of the inositol ring, although position 3 can also be phosphorylated by a specific kinase. Seven different isomers are known, but the most important in both quantitative and biological terms are phosphatidylinositol 4-phosphate and phosphatidylinositol 4,5-bisphosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PIs composed exclusively of non-phosphorylated inositol exhibit a net charge of -1 at physiological pH. Molecules with phosphorylated inositol (such as PIP, PIP2, PIP3, etc.) are termed polyphosphoinositides. The polyphosphoinositides are important intracellular transducers of signals emanating from the plasma membrane. The synthesis of PI involves CDP-activated 1,2-diacylglycerol condensation with myo-inositol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0276789 (PI(18:3(6Z,9Z,12Z)/LTE4))
Mrv1652309132108252D
69 69 0 0 1 0 999 V2000
8.6863 4.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2263 3.5859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0365 3.7418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3065 4.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5766 3.1182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3867 3.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3065 2.3387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8466 1.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5766 0.9355 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.3561 0.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7970 1.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3065 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8466 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5766 -1.2473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7664 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2263 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4162 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1462 -1.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8761 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0660 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5259 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2854 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 -1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9056 -2.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 -3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 -4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4752 -4.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.2770 -2.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8171 -2.8064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.6272 -2.6505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1673 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8973 -4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4374 -4.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2475 -4.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7876 -5.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5977 -4.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.6779 -4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.9480 -5.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1378 -5.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8678 -6.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0576 -6.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7876 -7.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8973 -1.8709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3572 -1.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7074 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9775 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7876 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0576 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5176 0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8678 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4964 2.1827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2263 1.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9563 2.8064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1462 2.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 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
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
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31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
14 36 1 6 0 0 0
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37 38 2 0 0 0 0
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51 52 2 0 0 0 0
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56 57 1 0 0 0 0
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58 59 1 1 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
7 66 1 0 0 0 0
66 67 1 6 0 0 0
66 68 1 0 0 0 0
2 68 1 0 0 0 0
68 69 1 6 0 0 0
M END
3D MOL for HMDB0276789 (PI(18:3(6Z,9Z,12Z)/LTE4))HMDB0276789
RDKit 3D
PI(18:3(6Z,9Z,12Z)/LTE4)
151151 0 0 0 0 0 0 0 0999 V2000
5.2241 4.7341 8.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5928 3.4798 9.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 3.7458 10.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4323 4.5839 10.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 4.0472 8.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9767 2.7627 9.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3186 2.5650 9.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 3.5945 8.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 3.6420 7.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3076 2.8456 6.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 1.7010 6.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 0.8967 5.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8096 -0.2690 5.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9790 -1.0798 4.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 -2.2517 4.1830 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9573 -2.0777 2.7830 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0979 -2.0812 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6338 -0.8190 0.8938 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2916 -1.0436 -0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4147 0.2334 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0244 0.7791 1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7073 0.5909 -0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6249 1.5157 -1.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2761 3.9989 -6.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 3.3707 -7.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 2.9776 -8.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 3.2760 -9.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1326 0.4831 -8.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 0.7789 -8.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3733 0.2269 -7.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1121 -1.2766 -7.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7151 0.6211 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 -0.0606 -2.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8898 -1.1213 -3.7677 P 0 0 0 0 0 5 0 0 0 0 0 0
2.8949 -0.5982 -5.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4391 -1.3722 -3.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0754 -2.6243 -3.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 -3.6124 -3.2156 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0685 -4.0913 -1.9698 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8842 -4.0622 -0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 -5.4860 -2.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4874 -5.7119 -1.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 -5.6075 -3.5131 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1867 -6.7888 -3.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0119 -5.6230 -4.5102 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5306 -5.3865 -5.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6469 -2.5280 5.4703 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.2116 -4.1163 6.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7669 -5.7390 7.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4575 -6.7762 7.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7220 -4.8430 8.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.7627 5.3180 9.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4220 2.9063 9.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 2.8646 8.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0988 4.2636 11.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2543 2.7660 10.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 5.6119 9.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 4.7064 11.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7718 -2.2946 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2868 -1.2568 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 2.0849 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 3.1138 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9981 1.8393 -3.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
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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 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
23 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
47 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
15 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
60 51 1 0
1 70 1 0
1 71 1 0
1 72 1 0
2 73 1 0
2 74 1 0
3 75 1 0
3 76 1 0
4 77 1 0
4 78 1 0
5 79 1 0
5 80 1 0
6 81 1 0
7 82 1 0
8 83 1 0
8 84 1 0
9 85 1 0
10 86 1 0
11 87 1 0
12 88 1 0
13 89 1 0
14 90 1 0
15 91 1 6
17 92 1 0
17 93 1 0
18 94 1 1
19 95 1 0
19 96 1 0
23 97 1 1
24 98 1 0
24 99 1 0
28100 1 0
28101 1 0
29102 1 0
29103 1 0
30104 1 0
30105 1 0
31106 1 0
31107 1 0
32108 1 0
33109 1 0
34110 1 0
34111 1 0
35112 1 0
36113 1 0
37114 1 0
37115 1 0
38116 1 0
39117 1 0
40118 1 0
40119 1 0
41120 1 0
41121 1 0
42122 1 0
42123 1 0
43124 1 0
43125 1 0
44126 1 0
44127 1 0
44128 1 0
45129 1 0
45130 1 0
49131 1 0
51132 1 1
52133 1 1
53134 1 0
54135 1 6
55136 1 0
56137 1 6
57138 1 0
58139 1 6
59140 1 0
60141 1 1
61142 1 0
62143 1 1
63144 1 0
64145 1 0
64146 1 0
65147 1 0
65148 1 0
66149 1 0
66150 1 0
69151 1 0
M END
3D SDF for HMDB0276789 (PI(18:3(6Z,9Z,12Z)/LTE4))
Mrv1652309132108252D
69 69 0 0 1 0 999 V2000
8.6863 4.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2263 3.5859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0365 3.7418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3065 4.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5766 3.1182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3867 3.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3065 2.3387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8466 1.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5766 0.9355 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.3561 0.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7970 1.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3065 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8466 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5766 -1.2473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7664 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2263 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4162 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1462 -1.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8761 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0660 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5259 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2854 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 -1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9056 -2.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 -3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 -4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -4.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 -4.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1167 -1.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9268 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1968 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4669 -2.3387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1968 -3.1182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2770 -2.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8171 -2.8064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.6272 -2.6505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1673 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8973 -4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4374 -4.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2475 -4.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7876 -5.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5977 -4.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8678 -4.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6779 -4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2180 -4.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9480 -5.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1378 -5.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8678 -6.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0576 -6.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7876 -7.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8973 -1.8709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3572 -1.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7074 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9775 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7876 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0576 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5176 0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8678 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4964 2.1827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2263 1.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9563 2.8064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1462 2.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 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
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 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
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
14 36 1 6 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
43 58 1 0 0 0 0
58 59 1 1 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
7 66 1 0 0 0 0
66 67 1 6 0 0 0
66 68 1 0 0 0 0
2 68 1 0 0 0 0
68 69 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0276789
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)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/C50H82NO16PS/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-43(55)64-35-38(36-65-68(62,63)67-49-47(59)45(57)44(56)46(58)48(49)60)66-50(61)39(51)37-69-41(40(52)31-30-33-42(53)54)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,20-24,26,28,32,38-41,44-49,52,56-60H,3-10,15-16,19,25,27,29-31,33-37,51H2,1-2H3,(H,53,54)(H,62,63)/b13-11-,14-12-,18-17-,22-20-,23-21-,26-24+,32-28+/t38-,39+,40+,41-,44-,45-,46+,47-,48-,49-/m1/s1
> <INCHI_KEY>
NLHCJSANMNVBFC-XNLTVBIISA-N
> <FORMULA>
C50H82NO16PS
> <MOLECULAR_WEIGHT>
1016.23
> <EXACT_MASS>
1015.509193736
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
111.59518573292829
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
2.86
> <JCHEM_LOGP>
5.8448745852292765
> <ALOGPS_LOGS>
-5.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.153074489408851
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.831170491582649
> <JCHEM_PKA_STRONGEST_BASIC>
7.028971595096986
> <JCHEM_POLAR_SURFACE_AREA>
293.06
> <JCHEM_REFRACTIVITY>
273.6557000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.18e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[hydroxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0276789 (PI(18:3(6Z,9Z,12Z)/LTE4))HMDB0276789
RDKit 3D
PI(18:3(6Z,9Z,12Z)/LTE4)
151151 0 0 0 0 0 0 0 0999 V2000
5.2241 4.7341 8.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5928 3.4798 9.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 3.7458 10.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4323 4.5839 10.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 4.0472 8.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9767 2.7627 9.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3186 2.5650 9.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 3.5945 8.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 3.6420 7.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3076 2.8456 6.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 1.7010 6.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 0.8967 5.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8096 -0.2690 5.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9790 -1.0798 4.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 -2.2517 4.1830 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9573 -2.0777 2.7830 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0979 -2.0812 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6338 -0.8190 0.8938 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2916 -1.0436 -0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4147 0.2334 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0244 0.7791 1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7073 0.5909 -0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6249 1.5157 -1.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1362 2.4011 -2.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 3.2112 -1.9860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 4.1902 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 4.4223 -0.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 4.9466 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3551 6.2842 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1204 6.5005 -2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0214 5.9387 -3.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0259 4.4770 -4.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6135 3.8129 -5.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 4.4858 -6.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 3.9989 -6.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 3.3707 -7.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 2.9776 -8.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 3.2760 -9.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3315 2.4219 -9.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1852 0.9758 -9.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1326 0.4831 -8.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 0.7789 -8.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3733 0.2269 -7.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1121 -1.2766 -7.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7151 0.6211 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 -0.0606 -2.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8898 -1.1213 -3.7677 P 0 0 0 0 0 5 0 0 0 0 0 0
2.8949 -0.5982 -5.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4391 -1.3722 -3.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0754 -2.6243 -3.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 -3.6124 -3.2156 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0685 -4.0913 -1.9698 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8842 -4.0622 -0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 -5.4860 -2.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4874 -5.7119 -1.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 -5.6075 -3.5131 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1867 -6.7888 -3.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0119 -5.6230 -4.5102 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5306 -5.3865 -5.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 -4.7463 -4.1449 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7172 -4.1613 -5.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 -2.5280 5.4703 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2691 -2.7488 6.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4341 -3.8239 5.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2116 -4.1163 6.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9720 -5.4113 6.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 -5.7390 7.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4575 -6.7762 7.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7220 -4.8430 8.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9673 4.4696 8.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7627 5.3180 9.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4954 5.4098 8.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4220 2.9063 9.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 2.8646 8.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0988 4.2636 11.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2543 2.7660 10.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 5.6119 9.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 4.7064 11.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9567 4.8716 8.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 3.9507 8.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6102 1.8939 9.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 1.5367 9.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 4.6473 9.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 3.5991 9.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9220 4.5307 7.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1050 3.0505 6.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 1.4211 7.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 1.1371 4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 -0.4569 6.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 -0.8213 3.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 -3.1689 3.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6776 -2.9115 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7718 -2.2946 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3828 -0.4730 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8622 -1.8476 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -1.2568 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 2.0849 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 3.1138 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9981 1.8393 -3.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4141 5.1798 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 4.3874 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 6.7319 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 6.9887 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 6.2353 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1029 7.6232 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 6.2588 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9426 6.4463 -4.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4017 3.8716 -3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 2.7110 -5.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0119 5.6027 -6.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7909 4.3421 -7.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9972 4.2110 -5.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 3.0760 -7.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 1.8479 -8.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 3.3402 -9.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6299 4.3370 -9.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3326 2.8107 -9.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5783 0.4933 -10.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2184 0.5669 -8.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9705 -0.6033 -7.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 1.0563 -7.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 1.8548 -8.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9321 0.2306 -9.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4407 0.3914 -7.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0142 0.7449 -6.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9537 -1.7987 -6.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9543 -1.6878 -8.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1706 -1.4179 -6.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1788 -0.0371 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4081 1.3171 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5974 -0.7610 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7667 -3.1828 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 -3.3817 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1405 -4.9652 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3096 -6.2494 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7409 -6.4005 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 -4.7400 -3.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0809 -7.1148 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4098 -6.6796 -4.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 -4.6705 -5.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9590 -5.3326 -3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7045 -4.2153 -5.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3704 -1.7535 5.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 -2.5797 7.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7896 -4.6885 5.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 -3.7004 4.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 -4.1309 7.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9783 -3.3270 6.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2832 -6.2507 6.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6821 -5.2620 5.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5074 -4.2084 8.7929 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 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
23 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
47 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
15 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
60 51 1 0
1 70 1 0
1 71 1 0
1 72 1 0
2 73 1 0
2 74 1 0
3 75 1 0
3 76 1 0
4 77 1 0
4 78 1 0
5 79 1 0
5 80 1 0
6 81 1 0
7 82 1 0
8 83 1 0
8 84 1 0
9 85 1 0
10 86 1 0
11 87 1 0
12 88 1 0
13 89 1 0
14 90 1 0
15 91 1 6
17 92 1 0
17 93 1 0
18 94 1 1
19 95 1 0
19 96 1 0
23 97 1 1
24 98 1 0
24 99 1 0
28100 1 0
28101 1 0
29102 1 0
29103 1 0
30104 1 0
30105 1 0
31106 1 0
31107 1 0
32108 1 0
33109 1 0
34110 1 0
34111 1 0
35112 1 0
36113 1 0
37114 1 0
37115 1 0
38116 1 0
39117 1 0
40118 1 0
40119 1 0
41120 1 0
41121 1 0
42122 1 0
42123 1 0
43124 1 0
43125 1 0
44126 1 0
44127 1 0
44128 1 0
45129 1 0
45130 1 0
49131 1 0
51132 1 1
52133 1 1
53134 1 0
54135 1 6
55136 1 0
56137 1 6
57138 1 0
58139 1 6
59140 1 0
60141 1 1
61142 1 0
62143 1 1
63144 1 0
64145 1 0
64146 1 0
65147 1 0
65148 1 0
66149 1 0
66150 1 0
69151 1 0
M END
PDB for HMDB0276789 (PI(18:3(6Z,9Z,12Z)/LTE4))HEADER PROTEIN 13-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-SEP-21 0 HETATM 1 O UNK 0 16.214 7.858 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 17.223 6.694 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.735 6.985 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 19.239 8.440 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 19.743 5.821 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 21.255 6.112 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 19.239 4.365 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 20.247 3.201 0.000 0.00 0.00 O+0 HETATM 9 P UNK 0 19.743 1.746 0.000 0.00 0.00 P+0 HETATM 10 O UNK 0 21.198 1.242 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 18.288 2.250 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 19.239 0.291 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 20.247 -0.873 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 19.743 -2.328 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 18.231 -2.619 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 17.223 -1.455 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 15.710 -1.746 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 15.206 -3.201 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 14.702 -0.582 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.190 -0.873 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 12.182 0.291 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.669 -0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.661 1.164 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.149 0.873 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.645 -0.582 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.133 -0.873 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.629 -2.328 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.637 -3.492 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.149 -3.201 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.157 -4.365 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.653 -5.821 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.141 -6.112 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.637 -7.567 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.125 -7.858 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.620 -9.313 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 20.751 -3.492 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 22.263 -3.201 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 22.767 -1.746 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 23.272 -4.365 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 22.767 -5.821 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 24.784 -4.074 0.000 0.00 0.00 C+0 HETATM 42 S UNK 0 25.792 -5.239 0.000 0.00 0.00 S+0 HETATM 43 C UNK 0 27.304 -4.948 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 28.312 -6.112 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 27.808 -7.567 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 28.816 -8.731 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 30.329 -8.440 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 31.337 -9.604 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 32.849 -9.313 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 33.353 -7.858 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 34.865 -7.567 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 35.874 -8.731 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 35.370 -10.186 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 33.857 -10.477 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 33.353 -11.932 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 31.841 -12.223 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 31.337 -13.679 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 27.808 -3.492 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 26.800 -2.328 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 29.321 -3.201 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 29.825 -1.746 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 31.337 -1.455 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 31.841 -0.000 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 30.833 1.164 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 33.353 0.291 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 17.727 4.074 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 17.223 2.619 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 16.718 5.239 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 15.206 4.948 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 68 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 66 CONECT 8 7 9 CONECT 9 8 10 11 12 CONECT 10 9 CONECT 11 9 CONECT 12 9 13 CONECT 13 12 14 CONECT 14 13 15 36 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 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 CONECT 36 14 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 CONECT 43 42 44 58 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 CONECT 58 43 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 7 67 68 CONECT 67 66 CONECT 68 66 2 69 CONECT 69 68 MASTER 0 0 0 0 0 0 0 0 69 0 138 0 END 3D PDB for HMDB0276789 (PI(18:3(6Z,9Z,12Z)/LTE4))COMPND HMDB0276789 HETATM 1 C1 UNL 1 5.224 4.734 8.895 1.00 0.00 C HETATM 2 C2 UNL 1 4.593 3.480 9.441 1.00 0.00 C HETATM 3 C3 UNL 1 3.577 3.746 10.508 1.00 0.00 C HETATM 4 C4 UNL 1 2.432 4.584 10.103 1.00 0.00 C HETATM 5 C5 UNL 1 1.592 4.047 8.976 1.00 0.00 C HETATM 6 C6 UNL 1 0.977 2.763 9.225 1.00 0.00 C HETATM 7 C7 UNL 1 -0.319 2.565 9.232 1.00 0.00 C HETATM 8 C8 UNL 1 -1.285 3.595 8.997 1.00 0.00 C HETATM 9 C9 UNL 1 -2.203 3.642 7.899 1.00 0.00 C HETATM 10 C10 UNL 1 -2.308 2.846 6.908 1.00 0.00 C HETATM 11 C11 UNL 1 -1.501 1.701 6.672 1.00 0.00 C HETATM 12 C12 UNL 1 -1.677 0.897 5.620 1.00 0.00 C HETATM 13 C13 UNL 1 -0.810 -0.269 5.435 1.00 0.00 C HETATM 14 C14 UNL 1 -0.979 -1.080 4.398 1.00 0.00 C HETATM 15 C15 UNL 1 -0.136 -2.252 4.183 1.00 0.00 C HETATM 16 S1 UNL 1 0.957 -2.078 2.783 1.00 0.00 S HETATM 17 C16 UNL 1 0.098 -2.081 1.228 1.00 0.00 C HETATM 18 C17 UNL 1 -0.634 -0.819 0.894 1.00 0.00 C HETATM 19 N1 UNL 1 -1.292 -1.044 -0.418 1.00 0.00 N HETATM 20 C18 UNL 1 0.415 0.233 0.567 1.00 0.00 C HETATM 21 O1 UNL 1 1.024 0.779 1.503 1.00 0.00 O HETATM 22 O2 UNL 1 0.707 0.591 -0.706 1.00 0.00 O HETATM 23 C19 UNL 1 1.625 1.516 -1.188 1.00 0.00 C HETATM 24 C20 UNL 1 1.136 2.401 -2.278 1.00 0.00 C HETATM 25 O3 UNL 1 0.041 3.211 -1.986 1.00 0.00 O HETATM 26 C21 UNL 1 -0.069 4.190 -1.054 1.00 0.00 C HETATM 27 O4 UNL 1 0.942 4.422 -0.334 1.00 0.00 O HETATM 28 C22 UNL 1 -1.338 4.947 -0.902 1.00 0.00 C HETATM 29 C23 UNL 1 -1.355 6.284 -1.521 1.00 0.00 C HETATM 30 C24 UNL 1 -1.120 6.501 -2.937 1.00 0.00 C HETATM 31 C25 UNL 1 -2.021 5.939 -3.984 1.00 0.00 C HETATM 32 C26 UNL 1 -2.026 4.477 -4.021 1.00 0.00 C HETATM 33 C27 UNL 1 -1.613 3.813 -5.085 1.00 0.00 C HETATM 34 C28 UNL 1 -1.108 4.486 -6.334 1.00 0.00 C HETATM 35 C29 UNL 1 0.276 3.999 -6.524 1.00 0.00 C HETATM 36 C30 UNL 1 0.695 3.371 -7.560 1.00 0.00 C HETATM 37 C31 UNL 1 0.026 2.978 -8.757 1.00 0.00 C HETATM 38 C32 UNL 1 -1.331 3.276 -9.101 1.00 0.00 C HETATM 39 C33 UNL 1 -2.332 2.422 -9.282 1.00 0.00 C HETATM 40 C34 UNL 1 -2.185 0.976 -9.149 1.00 0.00 C HETATM 41 C35 UNL 1 -3.133 0.483 -8.042 1.00 0.00 C HETATM 42 C36 UNL 1 -4.569 0.779 -8.342 1.00 0.00 C HETATM 43 C37 UNL 1 -5.373 0.227 -7.159 1.00 0.00 C HETATM 44 C38 UNL 1 -5.112 -1.277 -7.063 1.00 0.00 C HETATM 45 C39 UNL 1 2.715 0.621 -1.874 1.00 0.00 C HETATM 46 O5 UNL 1 1.988 -0.061 -2.853 1.00 0.00 O HETATM 47 P1 UNL 1 2.890 -1.121 -3.768 1.00 0.00 P HETATM 48 O6 UNL 1 2.895 -0.598 -5.204 1.00 0.00 O HETATM 49 O7 UNL 1 4.439 -1.372 -3.202 1.00 0.00 O HETATM 50 O8 UNL 1 2.075 -2.624 -3.849 1.00 0.00 O HETATM 51 C40 UNL 1 2.796 -3.612 -3.216 1.00 0.00 C HETATM 52 C41 UNL 1 2.068 -4.091 -1.970 1.00 0.00 C HETATM 53 O9 UNL 1 2.884 -4.062 -0.842 1.00 0.00 O HETATM 54 C42 UNL 1 1.525 -5.486 -2.127 1.00 0.00 C HETATM 55 O10 UNL 1 0.487 -5.712 -1.209 1.00 0.00 O HETATM 56 C43 UNL 1 0.889 -5.607 -3.513 1.00 0.00 C HETATM 57 O11 UNL 1 0.187 -6.789 -3.595 1.00 0.00 O HETATM 58 C44 UNL 1 2.012 -5.623 -4.510 1.00 0.00 C HETATM 59 O12 UNL 1 1.531 -5.387 -5.808 1.00 0.00 O HETATM 60 C45 UNL 1 3.165 -4.746 -4.145 1.00 0.00 C HETATM 61 O13 UNL 1 3.717 -4.161 -5.280 1.00 0.00 O HETATM 62 C46 UNL 1 0.647 -2.528 5.470 1.00 0.00 C HETATM 63 O14 UNL 1 -0.269 -2.749 6.482 1.00 0.00 O HETATM 64 C47 UNL 1 1.434 -3.824 5.319 1.00 0.00 C HETATM 65 C48 UNL 1 2.212 -4.116 6.579 1.00 0.00 C HETATM 66 C49 UNL 1 2.972 -5.411 6.389 1.00 0.00 C HETATM 67 C50 UNL 1 3.767 -5.739 7.609 1.00 0.00 C HETATM 68 O15 UNL 1 4.457 -6.776 7.698 1.00 0.00 O HETATM 69 O16 UNL 1 3.722 -4.843 8.673 1.00 0.00 O HETATM 70 H1 UNL 1 5.967 4.470 8.116 1.00 0.00 H HETATM 71 H2 UNL 1 5.763 5.318 9.668 1.00 0.00 H HETATM 72 H3 UNL 1 4.495 5.410 8.417 1.00 0.00 H HETATM 73 H4 UNL 1 5.422 2.906 9.929 1.00 0.00 H HETATM 74 H5 UNL 1 4.233 2.865 8.609 1.00 0.00 H HETATM 75 H6 UNL 1 4.099 4.264 11.340 1.00 0.00 H HETATM 76 H7 UNL 1 3.254 2.766 10.920 1.00 0.00 H HETATM 77 H8 UNL 1 2.761 5.612 9.847 1.00 0.00 H HETATM 78 H9 UNL 1 1.780 4.706 11.006 1.00 0.00 H HETATM 79 H10 UNL 1 0.957 4.872 8.621 1.00 0.00 H HETATM 80 H11 UNL 1 2.349 3.951 8.114 1.00 0.00 H HETATM 81 H12 UNL 1 1.610 1.894 9.419 1.00 0.00 H HETATM 82 H13 UNL 1 -0.704 1.537 9.481 1.00 0.00 H HETATM 83 H14 UNL 1 -0.844 4.647 9.202 1.00 0.00 H HETATM 84 H15 UNL 1 -2.013 3.599 9.939 1.00 0.00 H HETATM 85 H16 UNL 1 -2.922 4.531 7.952 1.00 0.00 H HETATM 86 H17 UNL 1 -3.105 3.051 6.142 1.00 0.00 H HETATM 87 H18 UNL 1 -0.693 1.421 7.299 1.00 0.00 H HETATM 88 H19 UNL 1 -2.468 1.137 4.924 1.00 0.00 H HETATM 89 H20 UNL 1 -0.039 -0.457 6.153 1.00 0.00 H HETATM 90 H21 UNL 1 -1.804 -0.821 3.735 1.00 0.00 H HETATM 91 H22 UNL 1 -0.774 -3.169 3.962 1.00 0.00 H HETATM 92 H23 UNL 1 -0.678 -2.911 1.274 1.00 0.00 H HETATM 93 H24 UNL 1 0.772 -2.295 0.355 1.00 0.00 H HETATM 94 H25 UNL 1 -1.383 -0.473 1.570 1.00 0.00 H HETATM 95 H26 UNL 1 -0.862 -1.848 -0.882 1.00 0.00 H HETATM 96 H27 UNL 1 -2.287 -1.257 -0.197 1.00 0.00 H HETATM 97 H28 UNL 1 2.190 2.085 -0.448 1.00 0.00 H HETATM 98 H29 UNL 1 1.980 3.114 -2.531 1.00 0.00 H HETATM 99 H30 UNL 1 0.998 1.839 -3.244 1.00 0.00 H HETATM 100 H31 UNL 1 -1.414 5.180 0.248 1.00 0.00 H HETATM 101 H32 UNL 1 -2.253 4.387 -1.065 1.00 0.00 H HETATM 102 H33 UNL 1 -2.370 6.732 -1.273 1.00 0.00 H HETATM 103 H34 UNL 1 -0.656 6.989 -0.958 1.00 0.00 H HETATM 104 H35 UNL 1 -0.027 6.235 -3.209 1.00 0.00 H HETATM 105 H36 UNL 1 -1.103 7.623 -3.112 1.00 0.00 H HETATM 106 H37 UNL 1 -3.114 6.259 -3.664 1.00 0.00 H HETATM 107 H38 UNL 1 -1.943 6.446 -4.944 1.00 0.00 H HETATM 108 H39 UNL 1 -2.402 3.872 -3.156 1.00 0.00 H HETATM 109 H40 UNL 1 -1.645 2.711 -5.046 1.00 0.00 H HETATM 110 H41 UNL 1 -1.012 5.603 -6.195 1.00 0.00 H HETATM 111 H42 UNL 1 -1.791 4.342 -7.146 1.00 0.00 H HETATM 112 H43 UNL 1 0.997 4.211 -5.673 1.00 0.00 H HETATM 113 H44 UNL 1 1.809 3.076 -7.503 1.00 0.00 H HETATM 114 H45 UNL 1 0.182 1.848 -8.922 1.00 0.00 H HETATM 115 H46 UNL 1 0.692 3.340 -9.670 1.00 0.00 H HETATM 116 H47 UNL 1 -1.630 4.337 -9.303 1.00 0.00 H HETATM 117 H48 UNL 1 -3.333 2.811 -9.549 1.00 0.00 H HETATM 118 H49 UNL 1 -2.578 0.493 -10.079 1.00 0.00 H HETATM 119 H50 UNL 1 -1.218 0.567 -8.909 1.00 0.00 H HETATM 120 H51 UNL 1 -2.971 -0.603 -7.919 1.00 0.00 H HETATM 121 H52 UNL 1 -2.867 1.056 -7.117 1.00 0.00 H HETATM 122 H53 UNL 1 -4.775 1.855 -8.373 1.00 0.00 H HETATM 123 H54 UNL 1 -4.932 0.231 -9.225 1.00 0.00 H HETATM 124 H55 UNL 1 -6.441 0.391 -7.320 1.00 0.00 H HETATM 125 H56 UNL 1 -5.014 0.745 -6.255 1.00 0.00 H HETATM 126 H57 UNL 1 -5.954 -1.799 -6.571 1.00 0.00 H HETATM 127 H58 UNL 1 -4.954 -1.688 -8.077 1.00 0.00 H HETATM 128 H59 UNL 1 -4.171 -1.418 -6.466 1.00 0.00 H HETATM 129 H60 UNL 1 3.179 -0.037 -1.134 1.00 0.00 H HETATM 130 H61 UNL 1 3.408 1.317 -2.354 1.00 0.00 H HETATM 131 H62 UNL 1 4.597 -0.761 -2.444 1.00 0.00 H HETATM 132 H63 UNL 1 3.767 -3.183 -2.837 1.00 0.00 H HETATM 133 H64 UNL 1 1.225 -3.382 -1.740 1.00 0.00 H HETATM 134 H65 UNL 1 3.141 -4.965 -0.598 1.00 0.00 H HETATM 135 H66 UNL 1 2.310 -6.249 -2.010 1.00 0.00 H HETATM 136 H67 UNL 1 0.741 -6.401 -0.548 1.00 0.00 H HETATM 137 H68 UNL 1 0.218 -4.740 -3.665 1.00 0.00 H HETATM 138 H69 UNL 1 -0.081 -7.115 -2.688 1.00 0.00 H HETATM 139 H70 UNL 1 2.410 -6.680 -4.546 1.00 0.00 H HETATM 140 H71 UNL 1 0.873 -4.671 -5.825 1.00 0.00 H HETATM 141 H72 UNL 1 3.959 -5.333 -3.612 1.00 0.00 H HETATM 142 H73 UNL 1 4.704 -4.215 -5.230 1.00 0.00 H HETATM 143 H74 UNL 1 1.370 -1.753 5.692 1.00 0.00 H HETATM 144 H75 UNL 1 0.090 -2.580 7.393 1.00 0.00 H HETATM 145 H76 UNL 1 0.790 -4.688 5.112 1.00 0.00 H HETATM 146 H77 UNL 1 2.147 -3.700 4.486 1.00 0.00 H HETATM 147 H78 UNL 1 1.568 -4.131 7.477 1.00 0.00 H HETATM 148 H79 UNL 1 2.978 -3.327 6.741 1.00 0.00 H HETATM 149 H80 UNL 1 2.283 -6.251 6.131 1.00 0.00 H HETATM 150 H81 UNL 1 3.682 -5.262 5.559 1.00 0.00 H HETATM 151 H82 UNL 1 4.507 -4.208 8.793 1.00 0.00 H CONECT 1 2 70 71 72 CONECT 2 3 73 74 CONECT 3 4 75 76 CONECT 4 5 77 78 CONECT 5 6 79 80 CONECT 6 7 7 81 CONECT 7 8 82 CONECT 8 9 83 84 CONECT 9 10 10 85 CONECT 10 11 86 CONECT 11 12 12 87 CONECT 12 13 88 CONECT 13 14 14 89 CONECT 14 15 90 CONECT 15 16 62 91 CONECT 16 17 CONECT 17 18 92 93 CONECT 18 19 20 94 CONECT 19 95 96 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 45 97 CONECT 24 25 98 99 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 100 101 CONECT 29 30 102 103 CONECT 30 31 104 105 CONECT 31 32 106 107 CONECT 32 33 33 108 CONECT 33 34 109 CONECT 34 35 110 111 CONECT 35 36 36 112 CONECT 36 37 113 CONECT 37 38 114 115 CONECT 38 39 39 116 CONECT 39 40 117 CONECT 40 41 118 119 CONECT 41 42 120 121 CONECT 42 43 122 123 CONECT 43 44 124 125 CONECT 44 126 127 128 CONECT 45 46 129 130 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 49 131 CONECT 50 51 CONECT 51 52 60 132 CONECT 52 53 54 133 CONECT 53 134 CONECT 54 55 56 135 CONECT 55 136 CONECT 56 57 58 137 CONECT 57 138 CONECT 58 59 60 139 CONECT 59 140 CONECT 60 61 141 CONECT 61 142 CONECT 62 63 64 143 CONECT 63 144 CONECT 64 65 145 146 CONECT 65 66 147 148 CONECT 66 67 149 150 CONECT 67 68 68 69 CONECT 69 151 END SMILES for HMDB0276789 (PI(18:3(6Z,9Z,12Z)/LTE4))CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)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 HMDB0276789 (PI(18:3(6Z,9Z,12Z)/LTE4))InChI=1S/C50H82NO16PS/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-43(55)64-35-38(36-65-68(62,63)67-49-47(59)45(57)44(56)46(58)48(49)60)66-50(61)39(51)37-69-41(40(52)31-30-33-42(53)54)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,20-24,26,28,32,38-41,44-49,52,56-60H,3-10,15-16,19,25,27,29-31,33-37,51H2,1-2H3,(H,53,54)(H,62,63)/b13-11-,14-12-,18-17-,22-20-,23-21-,26-24+,32-28+/t38-,39+,40+,41-,44-,45-,46+,47-,48-,49-/m1/s1 3D Structure for HMDB0276789 (PI(18:3(6Z,9Z,12Z)/LTE4)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H82NO16PS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1016.23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1015.509193736 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]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-{[hydroxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]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/CCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)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/C50H82NO16PS/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-43(55)64-35-38(36-65-68(62,63)67-49-47(59)45(57)44(56)46(58)48(49)60)66-50(61)39(51)37-69-41(40(52)31-30-33-42(53)54)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,20-24,26,28,32,38-41,44-49,52,56-60H,3-10,15-16,19,25,27,29-31,33-37,51H2,1-2H3,(H,53,54)(H,62,63)/b13-11-,14-12-,18-17-,22-20-,23-21-,26-24+,32-28+/t38-,39+,40+,41-,44-,45-,46+,47-,48-,49-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NLHCJSANMNVBFC-XNLTVBIISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
