Showing metabocard for PI(LTE4/22:4(7Z,10Z,13Z,16Z)) (HMDB0278036)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-13 09:07:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:01:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0278036 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PI(LTE4/22:4(7Z,10Z,13Z,16Z)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PI(LTE4/22:4(7Z,10Z,13Z,16Z)) 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(LTE4/22:4(7Z,10Z,13Z,16Z)), in particular, consists of one chain of Leukotriene E4 at the C-1 position and one chain of 7Z,10Z,13Z,16Z-docosatetraenoyl 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 HMDB0278036 (PI(LTE4/22:4(7Z,10Z,13Z,16Z)))
Mrv1652309132111072D
73 73 0 0 1 0 999 V2000
6.0705 19.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 18.9330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9904 18.1535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5304 17.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1802 17.9976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9102 17.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 18.6212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8300 18.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 17.6857 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.3395 17.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 17.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 16.9062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 16.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 15.9707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3996 15.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 15.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6806 14.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2207 15.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 14.0998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4105 13.4762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 13.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 13.1643 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 13.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3810 13.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1912 13.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 14.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5414 13.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0815 14.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8916 14.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1617 13.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6216 13.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8916 12.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7017 12.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2418 12.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0520 12.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5921 13.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4022 13.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1110 12.2289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5709 11.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9211 12.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1912 11.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2713 10.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0815 10.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 9.7343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 15.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 14.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 14.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 13.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 13.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 12.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 11.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 10.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8300 9.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 9.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1802 9.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 9.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 10.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 10.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 11.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 11.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3406 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1507 11.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4208 12.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2309 12.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5009 13.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3111 13.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5811 13.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 19.4007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3701 20.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 19.5567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9904 20.3362 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 1 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 2 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 2 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
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
23 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
14 46 1 6 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 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
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
7 70 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 0 0 0 0
2 72 1 0 0 0 0
72 73 1 6 0 0 0
M END
3D MOL for HMDB0278036 (PI(LTE4/22:4(7Z,10Z,13Z,16Z)))HMDB0278036
RDKit 3D
PI(LTE4/22:4(7Z,10Z,13Z,16Z))
161161 0 0 0 0 0 0 0 0999 V2000
-11.8831 5.3283 9.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3222 6.4620 8.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8154 6.2581 8.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5350 4.9039 7.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0351 4.6519 7.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3782 5.6608 7.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7229 5.4825 5.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5659 4.1259 5.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1778 4.0264 4.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5289 3.7057 2.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 3.4166 2.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4272 3.0856 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0009 2.7982 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 2.4629 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 2.1694 0.8111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4498 0.6195 1.5529 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8599 -0.8792 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 -1.1357 -0.4298 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4491 -1.4024 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1430 -0.3670 0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.0104 1.3531 2.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3849 2.6671 3.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8056 3.5021 1.9462 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6995 4.5897 1.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 4.0511 2.2723 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7321 4.1825 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 3.2426 3.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5461 4.0451 3.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3699 2.8771 4.4761 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3092 1.4945 4.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8414 3.2273 4.3538 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5594 2.8976 5.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4164 -1.2606 -1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 -1.4834 -2.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0501 -2.3072 -2.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7632 -0.7394 -3.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 -1.0267 -4.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3339 -0.2475 -6.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 -0.5367 -6.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 -1.9754 -7.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 -2.2518 -7.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7829 -3.1985 -7.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0387 -4.1598 -6.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 -5.5235 -6.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 -6.4835 -6.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6568 -7.1295 -3.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8129 1.3199 3.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4957 2.7259 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2041 5.4403 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 5.1011 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2304 -2.8321 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9973 -4.0476 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8681 -4.5206 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3273 -2.8133 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 3.6349 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 1.9306 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5746 1.0754 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1051 2.7601 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2109 1.9843 -3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 1.7764 -3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1735 4.4196 -2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 4.0748 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 6.2466 -4.4561 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 1 0
27 28 2 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
24 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
15 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
40 31 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 0
7 86 1 0
8 87 1 0
8 88 1 0
9 89 1 0
10 90 1 0
11 91 1 0
12 92 1 0
13 93 1 0
14 94 1 0
15 95 1 1
17 96 1 0
17 97 1 0
18 98 1 6
19 99 1 0
19100 1 0
23101 1 0
23102 1 0
24103 1 6
25104 1 0
25105 1 0
29106 1 0
31107 1 1
32108 1 6
33109 1 0
34110 1 1
35111 1 0
36112 1 6
37113 1 0
38114 1 1
39115 1 0
40116 1 6
41117 1 0
45118 1 0
45119 1 0
46120 1 0
46121 1 0
47122 1 0
47123 1 0
48124 1 0
48125 1 0
49126 1 0
49127 1 0
50128 1 0
51129 1 0
52130 1 0
52131 1 0
53132 1 0
54133 1 0
55134 1 0
55135 1 0
56136 1 0
57137 1 0
58138 1 0
58139 1 0
59140 1 0
60141 1 0
61142 1 0
61143 1 0
62144 1 0
62145 1 0
63146 1 0
63147 1 0
64148 1 0
64149 1 0
65150 1 0
65151 1 0
65152 1 0
66153 1 1
67154 1 0
68155 1 0
68156 1 0
69157 1 0
69158 1 0
70159 1 0
70160 1 0
73161 1 0
M END
3D SDF for HMDB0278036 (PI(LTE4/22:4(7Z,10Z,13Z,16Z)))
Mrv1652309132111072D
73 73 0 0 1 0 999 V2000
6.0705 19.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 18.9330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9904 18.1535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5304 17.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1802 17.9976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9102 17.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 18.6212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8300 18.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 17.6857 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.3395 17.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 17.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 16.9062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 16.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 15.9707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3996 15.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 15.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6806 14.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2207 15.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 14.0998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4105 13.4762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 13.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 13.1643 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 13.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3810 13.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1912 13.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 14.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5414 13.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0815 14.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8916 14.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1617 13.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6216 13.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8916 12.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7017 12.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2418 12.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0520 12.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5921 13.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4022 13.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1110 12.2289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5709 11.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9211 12.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1912 11.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2713 10.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0815 10.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 9.7343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 15.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 14.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 14.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 13.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 13.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 12.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 11.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 10.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8300 9.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 9.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1802 9.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 9.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 10.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 10.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 11.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 11.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3406 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1507 11.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4208 12.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2309 12.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5009 13.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3111 13.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5811 13.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 19.4007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3701 20.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 19.5567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9904 20.3362 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 1 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 2 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 2 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
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
23 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
14 46 1 6 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 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
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
7 70 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 0 0 0 0
2 72 1 0 0 0 0
72 73 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0278036
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C54H88NO16PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-47(59)70-42(40-69-72(66,67)71-53-51(63)49(61)48(60)50(62)52(53)64)39-68-54(65)43(55)41-73-45(44(56)35-34-37-46(57)58)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,23-26,28,30,32,36,42-45,48-53,56,60-64H,3-10,15-16,19,22,27,29,31,33-35,37-41,55H2,1-2H3,(H,57,58)(H,66,67)/b13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,36-32+/t42-,43+,44+,45-,48-,49-,50+,51-,52-,53-/m1/s1
> <INCHI_KEY>
XRJRCTFSXXHWEF-ZEJZOKITSA-N
> <FORMULA>
C54H88NO16PS
> <MOLECULAR_WEIGHT>
1070.32
> <EXACT_MASS>
1069.55614393
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
118.99184513386203
> <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)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
3.48
> <JCHEM_LOGP>
7.261227582615677
> <ALOGPS_LOGS>
-5.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.153074992459904
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8311707358503826
> <JCHEM_PKA_STRONGEST_BASIC>
7.029348790860093
> <JCHEM_POLAR_SURFACE_AREA>
293.06
> <JCHEM_REFRACTIVITY>
293.1763
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.02e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[hydroxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0278036 (PI(LTE4/22:4(7Z,10Z,13Z,16Z)))HMDB0278036
RDKit 3D
PI(LTE4/22:4(7Z,10Z,13Z,16Z))
161161 0 0 0 0 0 0 0 0999 V2000
-11.8831 5.3283 9.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3222 6.4620 8.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8154 6.2581 8.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5350 4.9039 7.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0351 4.6519 7.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3782 5.6608 7.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7229 5.4825 5.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5659 4.1259 5.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1778 4.0264 4.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5289 3.7057 2.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 3.4166 2.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4272 3.0856 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0009 2.7982 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 2.4629 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 2.1694 0.8111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4498 0.6195 1.5529 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8599 -0.8792 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 -1.1357 -0.4298 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2619 -2.3561 -1.1522 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 -1.4024 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 -0.6237 1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2419 -2.3617 -0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 -2.8674 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 -1.8928 -0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9898 -1.1814 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1430 -0.3670 0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2771 0.3133 2.5070 P 0 0 0 0 0 5 0 0 0 0 0 0
6.1298 -0.8752 3.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7957 0.9586 2.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0104 1.3531 2.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3849 2.6671 3.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8056 3.5021 1.9462 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6995 4.5897 1.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 4.0511 2.2723 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7321 4.1825 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 3.2426 3.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5461 4.0451 3.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3699 2.8771 4.4761 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3092 1.4945 4.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8414 3.2273 4.3538 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5594 2.8976 5.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4164 -1.2606 -1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 -1.4834 -2.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0501 -2.3072 -2.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7632 -0.7394 -3.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 -1.0267 -4.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3339 -0.2475 -6.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 -0.5367 -6.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 -1.9754 -7.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 -2.2518 -7.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7829 -3.1985 -7.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0387 -4.1598 -6.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 -5.5235 -6.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 -6.4835 -6.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 -6.4201 -5.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5377 -7.3913 -4.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6568 -7.1295 -3.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4541 -5.7486 -2.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6419 -5.8069 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7622 -5.1507 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1551 -4.2836 -3.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 -4.8134 -3.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 -4.8809 -2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9297 -3.5576 -2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1143 -3.7689 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 2.4610 -0.5544 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0338 2.2250 -0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1810 2.0834 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 2.3543 -3.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2594 3.8328 -3.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3358 4.1786 -4.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5411 3.2890 -5.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6884 5.4741 -4.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1022 4.8842 10.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7535 5.6442 10.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2811 4.5602 8.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7577 6.4200 7.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5557 7.4414 9.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4428 6.2653 9.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3649 7.0419 7.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9463 4.8612 6.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9989 4.1423 8.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6558 4.7723 8.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8936 3.6119 7.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4547 6.7057 7.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 6.3352 5.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0500 3.3929 6.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 3.9457 5.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2582 4.2547 3.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0944 3.6725 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4817 3.4356 3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9822 3.0429 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 2.8416 2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9079 2.4059 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 2.9515 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 -0.9742 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 -1.7314 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 -0.2905 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 -3.0829 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 -2.1577 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5665 -3.2702 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 -3.8092 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5456 -2.6231 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 -0.6856 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3426 -1.9975 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8129 1.3199 3.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4957 2.7259 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8383 2.9663 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2041 5.4403 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 5.1011 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 4.4960 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1946 2.3362 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5803 4.2936 4.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 3.3469 5.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 1.2672 5.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 4.3484 4.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1569 3.6456 5.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8006 0.3469 -3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7246 -0.9848 -4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7425 -2.1147 -5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7458 -0.6913 -4.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1000 -0.3685 -7.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3494 0.8406 -5.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2067 -0.3698 -6.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8116 0.1541 -7.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 -2.1298 -8.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 -2.6127 -6.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3197 -1.5949 -8.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 -3.2807 -8.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -4.0651 -5.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 -3.8703 -5.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 -5.7209 -7.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4770 -7.4855 -7.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 -6.8932 -6.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1372 -5.4590 -5.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6944 -8.4326 -4.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 -7.9121 -2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3421 -4.9852 -3.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3913 -5.5590 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5174 -6.4166 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 -5.2503 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 -3.2741 -2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 -4.1474 -3.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 -4.1684 -4.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 -5.8430 -4.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 -5.6311 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4347 -5.2998 -3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0993 -3.1390 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2304 -2.8321 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9973 -4.0476 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8681 -4.5206 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3273 -2.8133 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 3.6349 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 1.9306 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5746 1.0754 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1051 2.7601 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2109 1.9843 -3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 1.7764 -3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1735 4.4196 -2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 4.0748 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 6.2466 -4.4561 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 1 0
27 28 2 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
24 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
15 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
40 31 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 0
7 86 1 0
8 87 1 0
8 88 1 0
9 89 1 0
10 90 1 0
11 91 1 0
12 92 1 0
13 93 1 0
14 94 1 0
15 95 1 1
17 96 1 0
17 97 1 0
18 98 1 6
19 99 1 0
19100 1 0
23101 1 0
23102 1 0
24103 1 6
25104 1 0
25105 1 0
29106 1 0
31107 1 1
32108 1 6
33109 1 0
34110 1 1
35111 1 0
36112 1 6
37113 1 0
38114 1 1
39115 1 0
40116 1 6
41117 1 0
45118 1 0
45119 1 0
46120 1 0
46121 1 0
47122 1 0
47123 1 0
48124 1 0
48125 1 0
49126 1 0
49127 1 0
50128 1 0
51129 1 0
52130 1 0
52131 1 0
53132 1 0
54133 1 0
55134 1 0
55135 1 0
56136 1 0
57137 1 0
58138 1 0
58139 1 0
59140 1 0
60141 1 0
61142 1 0
61143 1 0
62144 1 0
62145 1 0
63146 1 0
63147 1 0
64148 1 0
64149 1 0
65150 1 0
65151 1 0
65152 1 0
66153 1 1
67154 1 0
68155 1 0
68156 1 0
69157 1 0
69158 1 0
70159 1 0
70160 1 0
73161 1 0
M END
PDB for HMDB0278036 (PI(LTE4/22:4(7Z,10Z,13Z,16Z)))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 11.332 35.633 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 9.819 35.342 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.315 33.886 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 10.323 32.722 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 7.803 33.595 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 7.299 32.140 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 6.795 34.760 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 5.283 34.469 0.000 0.00 0.00 O+0 HETATM 9 P UNK 0 4.779 33.013 0.000 0.00 0.00 P+0 HETATM 10 O UNK 0 6.234 32.509 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 3.323 33.517 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 4.274 31.558 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 2.762 31.267 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.258 29.812 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.746 29.521 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 0.242 28.066 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.270 27.775 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.279 28.939 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.775 26.320 0.000 0.00 0.00 C+0 HETATM 20 N UNK 0 -0.766 25.155 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 -3.287 26.029 0.000 0.00 0.00 C+0 HETATM 22 S UNK 0 -3.791 24.573 0.000 0.00 0.00 S+0 HETATM 23 C UNK 0 -5.303 24.282 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.311 25.447 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.824 25.155 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.832 26.320 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.344 26.029 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -11.352 27.193 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -12.864 26.902 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -13.368 25.447 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -12.360 24.282 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.864 22.827 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -14.377 22.536 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -15.385 23.700 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -16.897 23.409 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -17.905 24.573 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -19.417 24.282 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.807 22.827 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.799 21.663 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -7.319 22.536 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.824 21.081 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.336 20.790 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.840 19.335 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -11.352 19.044 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -8.832 18.171 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 3.266 28.648 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 2.762 27.193 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 1.250 26.902 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 3.770 26.029 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.266 24.573 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 4.274 23.409 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 3.770 21.954 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.779 20.790 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 4.274 19.335 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.283 18.171 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 6.795 18.462 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 7.803 17.298 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 9.315 17.589 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 9.819 19.044 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.811 20.208 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 9.315 21.663 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 10.828 21.954 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 11.836 20.790 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 13.348 21.081 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 13.852 22.536 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 15.364 22.827 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 15.868 24.282 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 17.381 24.573 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 17.885 26.029 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.299 36.215 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 6.291 37.379 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 8.811 36.506 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 9.315 37.961 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 72 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 70 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 46 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 CONECT 23 22 24 38 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 36 CONECT 36 35 37 CONECT 37 36 CONECT 38 23 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 14 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 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 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 CONECT 70 7 71 72 CONECT 71 70 CONECT 72 70 2 73 CONECT 73 72 MASTER 0 0 0 0 0 0 0 0 73 0 146 0 END 3D PDB for HMDB0278036 (PI(LTE4/22:4(7Z,10Z,13Z,16Z)))COMPND HMDB0278036 HETATM 1 C1 UNL 1 -11.883 5.328 9.520 1.00 0.00 C HETATM 2 C2 UNL 1 -11.322 6.462 8.705 1.00 0.00 C HETATM 3 C3 UNL 1 -9.815 6.258 8.632 1.00 0.00 C HETATM 4 C4 UNL 1 -9.535 4.904 7.968 1.00 0.00 C HETATM 5 C5 UNL 1 -8.035 4.652 7.850 1.00 0.00 C HETATM 6 C6 UNL 1 -7.378 5.661 7.025 1.00 0.00 C HETATM 7 C7 UNL 1 -6.723 5.483 5.923 1.00 0.00 C HETATM 8 C8 UNL 1 -6.566 4.126 5.351 1.00 0.00 C HETATM 9 C9 UNL 1 -7.178 4.026 4.001 1.00 0.00 C HETATM 10 C10 UNL 1 -6.529 3.706 2.908 1.00 0.00 C HETATM 11 C11 UNL 1 -5.101 3.417 2.960 1.00 0.00 C HETATM 12 C12 UNL 1 -4.427 3.086 1.851 1.00 0.00 C HETATM 13 C13 UNL 1 -3.001 2.798 1.889 1.00 0.00 C HETATM 14 C14 UNL 1 -2.319 2.463 0.794 1.00 0.00 C HETATM 15 C15 UNL 1 -0.867 2.169 0.811 1.00 0.00 C HETATM 16 S1 UNL 1 -0.450 0.620 1.553 1.00 0.00 S HETATM 17 C16 UNL 1 -0.860 -0.879 0.727 1.00 0.00 C HETATM 18 C17 UNL 1 0.063 -1.136 -0.430 1.00 0.00 C HETATM 19 N1 UNL 1 -0.262 -2.356 -1.152 1.00 0.00 N HETATM 20 C18 UNL 1 1.449 -1.402 0.149 1.00 0.00 C HETATM 21 O1 UNL 1 1.778 -0.624 1.054 1.00 0.00 O HETATM 22 O2 UNL 1 2.242 -2.362 -0.262 1.00 0.00 O HETATM 23 C19 UNL 1 3.478 -2.867 -0.014 1.00 0.00 C HETATM 24 C20 UNL 1 4.655 -1.893 -0.223 1.00 0.00 C HETATM 25 C21 UNL 1 4.990 -1.181 1.006 1.00 0.00 C HETATM 26 O3 UNL 1 6.143 -0.367 0.932 1.00 0.00 O HETATM 27 P1 UNL 1 6.277 0.313 2.507 1.00 0.00 P HETATM 28 O4 UNL 1 6.130 -0.875 3.466 1.00 0.00 O HETATM 29 O5 UNL 1 7.796 0.959 2.771 1.00 0.00 O HETATM 30 O6 UNL 1 5.010 1.353 2.815 1.00 0.00 O HETATM 31 C22 UNL 1 5.385 2.667 3.061 1.00 0.00 C HETATM 32 C23 UNL 1 4.806 3.502 1.946 1.00 0.00 C HETATM 33 O7 UNL 1 5.700 4.590 1.749 1.00 0.00 O HETATM 34 C24 UNL 1 3.478 4.051 2.272 1.00 0.00 C HETATM 35 O8 UNL 1 2.732 4.183 1.074 1.00 0.00 O HETATM 36 C25 UNL 1 2.626 3.243 3.214 1.00 0.00 C HETATM 37 O9 UNL 1 1.546 4.045 3.578 1.00 0.00 O HETATM 38 C26 UNL 1 3.370 2.877 4.476 1.00 0.00 C HETATM 39 O10 UNL 1 3.309 1.494 4.616 1.00 0.00 O HETATM 40 C27 UNL 1 4.841 3.227 4.354 1.00 0.00 C HETATM 41 O11 UNL 1 5.559 2.898 5.471 1.00 0.00 O HETATM 42 O12 UNL 1 4.416 -1.261 -1.407 1.00 0.00 O HETATM 43 C28 UNL 1 5.110 -1.483 -2.570 1.00 0.00 C HETATM 44 O13 UNL 1 6.050 -2.307 -2.633 1.00 0.00 O HETATM 45 C29 UNL 1 4.763 -0.739 -3.823 1.00 0.00 C HETATM 46 C30 UNL 1 5.710 -1.027 -4.962 1.00 0.00 C HETATM 47 C31 UNL 1 5.334 -0.247 -6.180 1.00 0.00 C HETATM 48 C32 UNL 1 4.006 -0.537 -6.779 1.00 0.00 C HETATM 49 C33 UNL 1 3.909 -1.975 -7.294 1.00 0.00 C HETATM 50 C34 UNL 1 2.615 -2.252 -7.923 1.00 0.00 C HETATM 51 C35 UNL 1 1.783 -3.198 -7.568 1.00 0.00 C HETATM 52 C36 UNL 1 2.039 -4.160 -6.439 1.00 0.00 C HETATM 53 C37 UNL 1 2.129 -5.524 -6.999 1.00 0.00 C HETATM 54 C38 UNL 1 1.329 -6.483 -6.667 1.00 0.00 C HETATM 55 C39 UNL 1 0.206 -6.420 -5.703 1.00 0.00 C HETATM 56 C40 UNL 1 0.538 -7.391 -4.618 1.00 0.00 C HETATM 57 C41 UNL 1 0.657 -7.130 -3.353 1.00 0.00 C HETATM 58 C42 UNL 1 0.454 -5.749 -2.822 1.00 0.00 C HETATM 59 C43 UNL 1 -0.642 -5.807 -1.814 1.00 0.00 C HETATM 60 C44 UNL 1 -1.762 -5.151 -1.969 1.00 0.00 C HETATM 61 C45 UNL 1 -2.155 -4.284 -3.088 1.00 0.00 C HETATM 62 C46 UNL 1 -3.420 -4.813 -3.774 1.00 0.00 C HETATM 63 C47 UNL 1 -4.558 -4.881 -2.811 1.00 0.00 C HETATM 64 C48 UNL 1 -4.930 -3.558 -2.215 1.00 0.00 C HETATM 65 C49 UNL 1 -6.114 -3.769 -1.256 1.00 0.00 C HETATM 66 C50 UNL 1 -0.311 2.461 -0.554 1.00 0.00 C HETATM 67 O14 UNL 1 1.034 2.225 -0.707 1.00 0.00 O HETATM 68 C51 UNL 1 -1.181 2.083 -1.704 1.00 0.00 C HETATM 69 C52 UNL 1 -0.542 2.354 -3.070 1.00 0.00 C HETATM 70 C53 UNL 1 -0.259 3.833 -3.166 1.00 0.00 C HETATM 71 C54 UNL 1 0.336 4.179 -4.486 1.00 0.00 C HETATM 72 O15 UNL 1 0.541 3.289 -5.370 1.00 0.00 O HETATM 73 O16 UNL 1 0.688 5.474 -4.802 1.00 0.00 O HETATM 74 H1 UNL 1 -11.102 4.884 10.141 1.00 0.00 H HETATM 75 H2 UNL 1 -12.754 5.644 10.145 1.00 0.00 H HETATM 76 H3 UNL 1 -12.281 4.560 8.803 1.00 0.00 H HETATM 77 H4 UNL 1 -11.758 6.420 7.665 1.00 0.00 H HETATM 78 H5 UNL 1 -11.556 7.441 9.167 1.00 0.00 H HETATM 79 H6 UNL 1 -9.443 6.265 9.662 1.00 0.00 H HETATM 80 H7 UNL 1 -9.365 7.042 7.998 1.00 0.00 H HETATM 81 H8 UNL 1 -9.946 4.861 6.956 1.00 0.00 H HETATM 82 H9 UNL 1 -9.999 4.142 8.607 1.00 0.00 H HETATM 83 H10 UNL 1 -7.656 4.772 8.929 1.00 0.00 H HETATM 84 H11 UNL 1 -7.894 3.612 7.636 1.00 0.00 H HETATM 85 H12 UNL 1 -7.455 6.706 7.402 1.00 0.00 H HETATM 86 H13 UNL 1 -6.284 6.335 5.408 1.00 0.00 H HETATM 87 H14 UNL 1 -7.050 3.393 6.013 1.00 0.00 H HETATM 88 H15 UNL 1 -5.460 3.946 5.354 1.00 0.00 H HETATM 89 H16 UNL 1 -8.258 4.255 3.993 1.00 0.00 H HETATM 90 H17 UNL 1 -7.094 3.673 1.992 1.00 0.00 H HETATM 91 H18 UNL 1 -4.482 3.436 3.837 1.00 0.00 H HETATM 92 H19 UNL 1 -4.982 3.043 0.934 1.00 0.00 H HETATM 93 H20 UNL 1 -2.434 2.842 2.806 1.00 0.00 H HETATM 94 H21 UNL 1 -2.908 2.406 -0.094 1.00 0.00 H HETATM 95 H22 UNL 1 -0.338 2.951 1.483 1.00 0.00 H HETATM 96 H23 UNL 1 -1.934 -0.974 0.430 1.00 0.00 H HETATM 97 H24 UNL 1 -0.704 -1.731 1.453 1.00 0.00 H HETATM 98 H25 UNL 1 0.214 -0.290 -1.099 1.00 0.00 H HETATM 99 H26 UNL 1 0.479 -3.083 -1.084 1.00 0.00 H HETATM 100 H27 UNL 1 -0.378 -2.158 -2.172 1.00 0.00 H HETATM 101 H28 UNL 1 3.566 -3.270 1.053 1.00 0.00 H HETATM 102 H29 UNL 1 3.681 -3.809 -0.613 1.00 0.00 H HETATM 103 H30 UNL 1 5.546 -2.623 -0.456 1.00 0.00 H HETATM 104 H31 UNL 1 4.195 -0.686 1.556 1.00 0.00 H HETATM 105 H32 UNL 1 5.343 -1.997 1.750 1.00 0.00 H HETATM 106 H33 UNL 1 7.813 1.320 3.678 1.00 0.00 H HETATM 107 H34 UNL 1 6.496 2.726 3.045 1.00 0.00 H HETATM 108 H35 UNL 1 4.838 2.966 0.968 1.00 0.00 H HETATM 109 H36 UNL 1 5.204 5.440 1.693 1.00 0.00 H HETATM 110 H37 UNL 1 3.559 5.101 2.659 1.00 0.00 H HETATM 111 H38 UNL 1 1.816 4.496 1.255 1.00 0.00 H HETATM 112 H39 UNL 1 2.195 2.336 2.742 1.00 0.00 H HETATM 113 H40 UNL 1 1.580 4.294 4.515 1.00 0.00 H HETATM 114 H41 UNL 1 2.908 3.347 5.353 1.00 0.00 H HETATM 115 H42 UNL 1 2.707 1.267 5.357 1.00 0.00 H HETATM 116 H43 UNL 1 4.874 4.348 4.253 1.00 0.00 H HETATM 117 H44 UNL 1 6.157 3.646 5.756 1.00 0.00 H HETATM 118 H45 UNL 1 4.801 0.347 -3.557 1.00 0.00 H HETATM 119 H46 UNL 1 3.725 -0.985 -4.128 1.00 0.00 H HETATM 120 H47 UNL 1 5.742 -2.115 -5.143 1.00 0.00 H HETATM 121 H48 UNL 1 6.746 -0.691 -4.679 1.00 0.00 H HETATM 122 H49 UNL 1 6.100 -0.369 -7.001 1.00 0.00 H HETATM 123 H50 UNL 1 5.349 0.841 -5.897 1.00 0.00 H HETATM 124 H51 UNL 1 3.207 -0.370 -6.006 1.00 0.00 H HETATM 125 H52 UNL 1 3.812 0.154 -7.607 1.00 0.00 H HETATM 126 H53 UNL 1 4.754 -2.130 -8.018 1.00 0.00 H HETATM 127 H54 UNL 1 4.106 -2.613 -6.454 1.00 0.00 H HETATM 128 H55 UNL 1 2.320 -1.595 -8.775 1.00 0.00 H HETATM 129 H56 UNL 1 0.841 -3.281 -8.143 1.00 0.00 H HETATM 130 H57 UNL 1 1.127 -4.065 -5.782 1.00 0.00 H HETATM 131 H58 UNL 1 2.898 -3.870 -5.845 1.00 0.00 H HETATM 132 H59 UNL 1 2.920 -5.721 -7.734 1.00 0.00 H HETATM 133 H60 UNL 1 1.477 -7.485 -7.144 1.00 0.00 H HETATM 134 H61 UNL 1 -0.673 -6.893 -6.252 1.00 0.00 H HETATM 135 H62 UNL 1 -0.137 -5.459 -5.396 1.00 0.00 H HETATM 136 H63 UNL 1 0.694 -8.433 -4.946 1.00 0.00 H HETATM 137 H64 UNL 1 0.904 -7.912 -2.659 1.00 0.00 H HETATM 138 H65 UNL 1 0.342 -4.985 -3.570 1.00 0.00 H HETATM 139 H66 UNL 1 1.391 -5.559 -2.214 1.00 0.00 H HETATM 140 H67 UNL 1 -0.517 -6.417 -0.902 1.00 0.00 H HETATM 141 H68 UNL 1 -2.526 -5.250 -1.168 1.00 0.00 H HETATM 142 H69 UNL 1 -2.398 -3.274 -2.680 1.00 0.00 H HETATM 143 H70 UNL 1 -1.426 -4.147 -3.877 1.00 0.00 H HETATM 144 H71 UNL 1 -3.716 -4.168 -4.618 1.00 0.00 H HETATM 145 H72 UNL 1 -3.186 -5.843 -4.128 1.00 0.00 H HETATM 146 H73 UNL 1 -4.359 -5.631 -1.989 1.00 0.00 H HETATM 147 H74 UNL 1 -5.435 -5.300 -3.357 1.00 0.00 H HETATM 148 H75 UNL 1 -4.099 -3.139 -1.624 1.00 0.00 H HETATM 149 H76 UNL 1 -5.230 -2.832 -2.977 1.00 0.00 H HETATM 150 H77 UNL 1 -6.997 -4.048 -1.866 1.00 0.00 H HETATM 151 H78 UNL 1 -5.868 -4.521 -0.475 1.00 0.00 H HETATM 152 H79 UNL 1 -6.327 -2.813 -0.730 1.00 0.00 H HETATM 153 H80 UNL 1 -0.350 3.635 -0.581 1.00 0.00 H HETATM 154 H81 UNL 1 1.436 1.931 0.145 1.00 0.00 H HETATM 155 H82 UNL 1 -1.575 1.075 -1.733 1.00 0.00 H HETATM 156 H83 UNL 1 -2.105 2.760 -1.744 1.00 0.00 H HETATM 157 H84 UNL 1 -1.211 1.984 -3.851 1.00 0.00 H HETATM 158 H85 UNL 1 0.428 1.776 -3.051 1.00 0.00 H HETATM 159 H86 UNL 1 -1.174 4.420 -2.992 1.00 0.00 H HETATM 160 H87 UNL 1 0.459 4.075 -2.340 1.00 0.00 H HETATM 161 H88 UNL 1 0.099 6.247 -4.456 1.00 0.00 H CONECT 1 2 74 75 76 CONECT 2 3 77 78 CONECT 3 4 79 80 CONECT 4 5 81 82 CONECT 5 6 83 84 CONECT 6 7 7 85 CONECT 7 8 86 CONECT 8 9 87 88 CONECT 9 10 10 89 CONECT 10 11 90 CONECT 11 12 12 91 CONECT 12 13 92 CONECT 13 14 14 93 CONECT 14 15 94 CONECT 15 16 66 95 CONECT 16 17 CONECT 17 18 96 97 CONECT 18 19 20 98 CONECT 19 99 100 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 101 102 CONECT 24 25 42 103 CONECT 25 26 104 105 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 106 CONECT 30 31 CONECT 31 32 40 107 CONECT 32 33 34 108 CONECT 33 109 CONECT 34 35 36 110 CONECT 35 111 CONECT 36 37 38 112 CONECT 37 113 CONECT 38 39 40 114 CONECT 39 115 CONECT 40 41 116 CONECT 41 117 CONECT 42 43 CONECT 43 44 44 45 CONECT 45 46 118 119 CONECT 46 47 120 121 CONECT 47 48 122 123 CONECT 48 49 124 125 CONECT 49 50 126 127 CONECT 50 51 51 128 CONECT 51 52 129 CONECT 52 53 130 131 CONECT 53 54 54 132 CONECT 54 55 133 CONECT 55 56 134 135 CONECT 56 57 57 136 CONECT 57 58 137 CONECT 58 59 138 139 CONECT 59 60 60 140 CONECT 60 61 141 CONECT 61 62 142 143 CONECT 62 63 144 145 CONECT 63 64 146 147 CONECT 64 65 148 149 CONECT 65 150 151 152 CONECT 66 67 68 153 CONECT 67 154 CONECT 68 69 155 156 CONECT 69 70 157 158 CONECT 70 71 159 160 CONECT 71 72 72 73 CONECT 73 161 END SMILES for HMDB0278036 (PI(LTE4/22:4(7Z,10Z,13Z,16Z)))CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O INCHI for HMDB0278036 (PI(LTE4/22:4(7Z,10Z,13Z,16Z)))InChI=1S/C54H88NO16PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-47(59)70-42(40-69-72(66,67)71-53-51(63)49(61)48(60)50(62)52(53)64)39-68-54(65)43(55)41-73-45(44(56)35-34-37-46(57)58)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,23-26,28,30,32,36,42-45,48-53,56,60-64H,3-10,15-16,19,22,27,29,31,33-35,37-41,55H2,1-2H3,(H,57,58)(H,66,67)/b13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,36-32+/t42-,43+,44+,45-,48-,49-,50+,51-,52-,53-/m1/s1 3D Structure for HMDB0278036 (PI(LTE4/22:4(7Z,10Z,13Z,16Z))) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H88NO16PS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1070.32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1069.55614393 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}propoxy]-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)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[hydroxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H88NO16PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-47(59)70-42(40-69-72(66,67)71-53-51(63)49(61)48(60)50(62)52(53)64)39-68-54(65)43(55)41-73-45(44(56)35-34-37-46(57)58)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,23-26,28,30,32,36,42-45,48-53,56,60-64H,3-10,15-16,19,22,27,29,31,33-35,37-41,55H2,1-2H3,(H,57,58)(H,66,67)/b13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,36-32+/t42-,43+,44+,45-,48-,49-,50+,51-,52-,53-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XRJRCTFSXXHWEF-ZEJZOKITSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
