Showing metabocard for PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2) (HMDB0280621)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-13 14:56:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:02:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0280621 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2) is an oxidized phosphatidylinositol phosphate (PIP). As other PIPs, oxidized phosphatidylinositol phosphates are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to a phosphorylated inositol (hexahydroxycyclohexane). Phosphatidylinositol phosphates are generated from phosphatidylinositols, which are 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. Phosphatidylinositol phosphates can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2), in particular, consists of one chain of 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl at the C-1 position and one chain of Prostaglandin D2 at the C-2 position. The most important phosphatidylinositol phosphate in both quantitative and biological terms is phosphatidylinositol 4-phosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. Phosphatidylinositol phosphates are usually present at low levels only in tissues, typically at about 1 to 3% of the concentration of phosphatidylinositol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0280621 (PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2))
Mrv1652309132116572D
72 73 0 0 1 0 999 V2000
3.0411 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3372 -0.4076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7027 0.3103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8324 0.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 1.1213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5021 1.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 1.9654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3484 2.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8296 3.4748 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.5669 4.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6523 3.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 3.1781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9126 4.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7778 4.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2897 4.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8231 5.4229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0552 4.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5406 5.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3623 4.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8529 5.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5147 6.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6939 6.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3557 7.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8382 7.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6590 7.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1415 8.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8033 9.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2858 9.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9476 10.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1268 10.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7886 11.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9678 11.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4853 10.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 10.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1819 10.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3612 10.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8786 9.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7895 2.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1985 1.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 2.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4300 0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6237 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 -0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7805 -1.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0395 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4848 -1.2532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6353 -1.2354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1232 -1.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4194 0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0064 1.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1235 0.7135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9085 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0689 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6428 -0.8883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6915 -1.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3924 -0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2967 -0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1532 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8755 -0.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5983 -0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 1.9303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7011 2.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2369 3.1050 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.3540 2.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 4.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 3.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 1.5454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8886 1.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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 1 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 2 0 0 0 0
22 23 1 0 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 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
14 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
49 48 1 1 0 0 0
2 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 1 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 6 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 1 0 0 0 0
7 65 1 0 0 0 0
65 66 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
67 70 2 0 0 0 0
65 71 1 0 0 0 0
55 71 1 0 0 0 0
71 72 1 6 0 0 0
M END
3D MOL for HMDB0280621 (PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2))HMDB0280621
RDKit 3D
PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2)
154155 0 0 0 0 0 0 0 0999 V2000
14.5023 1.2428 -3.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0277 0.8100 -2.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1964 1.4331 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7145 1.0251 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6483 -0.4669 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1717 -0.8172 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5154 -1.4254 2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1117 -1.8563 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3343 -1.2081 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3506 -0.3882 3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8242 0.0554 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8462 1.5086 1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7851 2.2404 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4007 1.8270 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9837 0.4562 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2893 -0.2792 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8724 0.2257 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4967 0.4028 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 0.2087 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 -0.2759 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 0.7081 2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 0.9588 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4887 1.7940 2.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6762 0.3125 0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3415 0.5442 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 -0.2606 -1.0728 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5092 0.1503 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6511 1.2439 -2.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0936 2.0870 -1.8280 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.7085 3.5482 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1573 1.9799 -3.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 1.6257 -0.3953 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 0.6482 -0.5915 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7617 -0.4265 0.3920 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9999 0.0808 1.4895 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 -1.7451 0.0896 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4792 -2.5119 1.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3976 -2.4582 -1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8372 -1.7305 -2.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 -3.7148 -1.2247 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6901 -4.8765 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 -5.5475 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3239 -5.0707 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8576 -4.8261 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7534 -3.8064 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 -3.9354 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2185 -2.7938 -1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 -3.2424 -2.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 -1.5870 -0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6740 -3.5876 -1.3684 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1583 -4.9238 -1.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4880 -2.8312 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0530 -1.6022 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4609 -1.7686 -2.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1541 -0.2602 -0.5058 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5778 0.1936 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3869 0.4847 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7938 0.9343 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5722 0.1475 0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8450 2.4017 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9713 3.2480 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8965 4.6635 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1102 5.4990 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1666 5.1056 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2889 0.7566 -1.2010 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0366 1.7284 -1.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1967 1.3594 -0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5052 1.4742 0.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5579 3.0729 1.5138 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.3646 3.3039 2.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6041 4.1157 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0109 3.2527 2.3721 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9145 0.5897 -4.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3949 1.1409 -3.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8281 2.2775 -4.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0860 1.0995 -2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9750 -0.2992 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1190 1.1247 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2838 2.5394 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1987 1.5382 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7789 1.3987 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6507 -0.8011 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3151 -0.9703 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2288 -0.5439 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0061 -1.6396 3.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.6537 -1.7358 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6284 -1.4517 4.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8584 0.0158 3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0129 -0.5279 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6770 -0.2578 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8426 2.0324 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9532 3.3707 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8839 2.3016 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8529 2.4415 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2172 -0.0664 2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1135 -1.3491 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4007 -0.4653 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4237 1.1848 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3151 0.7870 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4070 0.4268 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1190 -0.7815 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4853 -1.1201 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2205 1.6255 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 0.2479 3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 0.3344 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 1.6347 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 0.2477 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
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40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
40 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
55 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
69 72 1 0
49 26 1 0
67 33 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 0
7 85 1 0
8 86 1 0
8 87 1 0
9 88 1 0
10 89 1 0
11 90 1 0
11 91 1 0
12 92 1 0
13 93 1 0
14 94 1 0
14 95 1 0
15 96 1 0
16 97 1 0
17 98 1 0
17 99 1 0
18100 1 0
19101 1 0
20102 1 0
20103 1 0
21104 1 0
21105 1 0
25106 1 0
25107 1 0
26108 1 6
27109 1 0
27110 1 0
31111 1 0
33112 1 6
34113 1 1
35114 1 0
36115 1 1
37116 1 0
38117 1 6
39118 1 0
40119 1 6
41120 1 0
41121 1 0
42122 1 0
43123 1 0
44124 1 0
44125 1 0
45126 1 0
45127 1 0
46128 1 0
46129 1 0
50130 1 6
51131 1 0
52132 1 0
52133 1 0
55134 1 1
56135 1 0
57136 1 0
58137 1 6
59138 1 0
60139 1 0
60140 1 0
61141 1 0
61142 1 0
62143 1 0
62144 1 0
63145 1 0
63146 1 0
64147 1 0
64148 1 0
64149 1 0
65150 1 6
66151 1 0
67152 1 6
71153 1 0
72154 1 0
M END
3D SDF for HMDB0280621 (PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2))
Mrv1652309132116572D
72 73 0 0 1 0 999 V2000
3.0411 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3372 -0.4076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7027 0.3103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8324 0.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 1.1213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5021 1.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 1.9654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3484 2.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8296 3.4748 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.5669 4.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6523 3.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 3.1781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9126 4.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7778 4.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2897 4.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8231 5.4229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0552 4.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5406 5.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3623 4.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8529 5.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5147 6.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6939 6.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3557 7.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8382 7.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6590 7.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1415 8.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8033 9.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2858 9.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9476 10.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1268 10.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7886 11.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9678 11.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4853 10.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 10.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1819 10.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3612 10.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8786 9.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7895 2.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1985 1.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 2.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4300 0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6237 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 -0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7805 -1.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0395 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4848 -1.2532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6353 -1.2354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1232 -1.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4194 0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0064 1.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1235 0.7135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9085 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0689 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6428 -0.8883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6915 -1.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3924 -0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2967 -0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1532 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8755 -0.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5983 -0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 1.9303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7011 2.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2369 3.1050 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.3540 2.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 4.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 3.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 1.5454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8886 1.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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 1 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 2 0 0 0 0
22 23 1 0 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 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
14 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
49 48 1 1 0 0 0
2 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 1 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 6 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 1 0 0 0 0
7 65 1 0 0 0 0
65 66 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
67 70 2 0 0 0 0
65 71 1 0 0 0 0
55 71 1 0 0 0 0
71 72 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0280621
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@@H]1COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C\C=C/CCCC(=O)O1)[C@@H](O)CC(=O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C51H82O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(55)66-36-39-37-67-72(64,65)70-51-49(60)48(59)46(57)40(30-26-23-24-28-32-45(56)68-39)42(53)35-43(54)41(34-33-38(52)29-25-6-4-2)47(58)50(51)69-71(61,62)63/h9-10,12-13,15-16,18-19,21-23,26,33-34,38-42,46-53,57-60H,3-8,11,14,17,20,24-25,27-32,35-37H2,1-2H3,(H,64,65)(H2,61,62,63)/b10-9-,13-12-,16-15-,19-18-,22-21-,26-23-,34-33+/t38-,39+,40-,41-,42-,46+,47+,48-,49+,50+,51-/m0/s1
> <INCHI_KEY>
VMMKMJVQQXWIDH-JPAVWFNISA-N
> <FORMULA>
C51H82O19P2
> <MOLECULAR_WEIGHT>
1061.146
> <EXACT_MASS>
1060.492554416
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
110.96945064529736
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-6-{[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]methyl}-3,16,20,22,23,24-hexahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8,18-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracos-12-en-21-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
4.37
> <JCHEM_LOGP>
6.582630191666668
> <ALOGPS_LOGS>
-4.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.8933408201756028
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9449079360642108
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3300352204556836
> <JCHEM_POLAR_SURFACE_AREA>
313.57
> <JCHEM_REFRACTIVITY>
277.0364
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.50e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-6-{[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]methyl}-3,16,20,22,23,24-hexahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8,18-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracos-12-en-21-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0280621 (PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2))HMDB0280621
RDKit 3D
PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2)
154155 0 0 0 0 0 0 0 0999 V2000
14.5023 1.2428 -3.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0277 0.8100 -2.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1964 1.4331 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7145 1.0251 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6483 -0.4669 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1717 -0.8172 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5154 -1.4254 2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1117 -1.8563 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3343 -1.2081 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3506 -0.3882 3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8242 0.0554 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8462 1.5086 1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7851 2.2404 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4007 1.8270 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9837 0.4562 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2893 -0.2792 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8724 0.2257 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4967 0.4028 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 0.2087 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 -0.2759 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 0.7081 2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 0.9588 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4887 1.7940 2.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6762 0.3125 0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3415 0.5442 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 -0.2606 -1.0728 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5092 0.1503 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6511 1.2439 -2.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0936 2.0870 -1.8280 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.7085 3.5482 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1573 1.9799 -3.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 1.6257 -0.3953 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 0.6482 -0.5915 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7617 -0.4265 0.3920 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9999 0.0808 1.4895 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 -1.7451 0.0896 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4792 -2.5119 1.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3976 -2.4582 -1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8372 -1.7305 -2.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 -3.7148 -1.2247 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6901 -4.8765 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 -5.5475 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3239 -5.0707 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8576 -4.8261 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7534 -3.8064 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 -3.9354 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2185 -2.7938 -1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 -3.2424 -2.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 -1.5870 -0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6740 -3.5876 -1.3684 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1583 -4.9238 -1.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4880 -2.8312 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0530 -1.6022 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4609 -1.7686 -2.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1541 -0.2602 -0.5058 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5778 0.1936 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3869 0.4847 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7938 0.9343 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5722 0.1475 0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8450 2.4017 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9713 3.2480 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8965 4.6635 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1102 5.4990 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1666 5.1056 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2889 0.7566 -1.2010 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0366 1.7284 -1.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1967 1.3594 -0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5052 1.4742 0.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5579 3.0729 1.5138 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.3646 3.3039 2.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6041 4.1157 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0109 3.2527 2.3721 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9145 0.5897 -4.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3949 1.1409 -3.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8281 2.2775 -4.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0860 1.0995 -2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9750 -0.2992 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1190 1.1247 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2838 2.5394 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1987 1.5382 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7789 1.3987 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6507 -0.8011 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3151 -0.9703 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2288 -0.5439 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0061 -1.6396 3.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1558 -2.9930 2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6537 -1.7358 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6284 -1.4517 4.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8584 0.0158 3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0129 -0.5279 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6770 -0.2578 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8426 2.0324 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9532 3.3707 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8839 2.3016 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8529 2.4415 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2172 -0.0664 2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1135 -1.3491 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4007 -0.4653 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4237 1.1848 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3151 0.7870 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4070 0.4268 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1190 -0.7815 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4853 -1.1201 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2205 1.6255 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 0.2479 3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 0.3344 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 1.6347 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 0.2477 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0041 0.4171 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1099 -0.6835 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 1.2021 -3.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7758 0.4366 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7446 -0.6094 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 0.7081 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0689 -1.6040 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1340 -2.0772 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 -2.7880 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5020 -2.0752 -3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9496 -4.0898 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5405 -5.6303 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4874 -4.7252 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7122 -6.4036 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -4.8604 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6319 -4.7114 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3564 -5.8018 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2405 -4.0352 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0683 -2.7672 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3318 -3.9615 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 -4.9204 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9286 -3.2231 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8579 -5.3550 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0962 -2.5345 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4300 -3.4186 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0403 -0.2591 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9255 0.2756 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9813 0.3851 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1413 0.9513 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4294 -0.7953 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5457 2.4687 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9108 2.7290 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9072 2.8487 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2826 3.2218 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1349 5.2255 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3948 4.7395 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8874 6.5865 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5825 5.4511 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7773 4.4695 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5620 6.0444 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0775 4.7013 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7612 0.1918 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4431 2.0923 -2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0341 2.3934 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7161 5.0553 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0116 2.7432 3.2232 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 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
29 32 1 0
32 33 1 0
33 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
41 42 1 0
42 43 2 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
40 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
55 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
69 72 1 0
49 26 1 0
67 33 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 0
7 85 1 0
8 86 1 0
8 87 1 0
9 88 1 0
10 89 1 0
11 90 1 0
11 91 1 0
12 92 1 0
13 93 1 0
14 94 1 0
14 95 1 0
15 96 1 0
16 97 1 0
17 98 1 0
17 99 1 0
18100 1 0
19101 1 0
20102 1 0
20103 1 0
21104 1 0
21105 1 0
25106 1 0
25107 1 0
26108 1 6
27109 1 0
27110 1 0
31111 1 0
33112 1 6
34113 1 1
35114 1 0
36115 1 1
37116 1 0
38117 1 6
39118 1 0
40119 1 6
41120 1 0
41121 1 0
42122 1 0
43123 1 0
44124 1 0
44125 1 0
45126 1 0
45127 1 0
46128 1 0
46129 1 0
50130 1 6
51131 1 0
52132 1 0
52133 1 0
55134 1 1
56135 1 0
57136 1 0
58137 1 6
59138 1 0
60139 1 0
60140 1 0
61141 1 0
61142 1 0
62143 1 0
62144 1 0
63145 1 0
63146 1 0
64147 1 0
64148 1 0
64149 1 0
65150 1 6
66151 1 0
67152 1 6
71153 1 0
72154 1 0
M END
PDB for HMDB0280621 (PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2))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 5.677 -1.425 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 4.363 -0.761 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.178 0.579 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 1.554 0.284 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 2.646 2.093 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 0.937 2.008 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 2.879 3.669 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 2.517 5.206 0.000 0.00 0.00 O+0 HETATM 9 P UNK 0 3.415 6.486 0.000 0.00 0.00 P+0 HETATM 10 O UNK 0 2.925 8.093 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 1.831 6.999 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 4.951 6.834 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 6.477 6.456 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.364 5.932 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.170 7.538 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 10.785 7.556 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 11.741 8.801 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 10.870 10.123 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 13.170 8.093 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 14.076 9.367 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 15.610 8.995 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 16.525 10.265 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 15.894 11.669 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 14.362 11.825 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.731 13.229 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.631 14.479 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 16.163 14.323 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.064 15.572 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.433 16.977 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 17.334 18.226 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 16.702 19.630 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 15.170 19.786 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 14.539 21.191 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 13.007 21.346 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 12.106 20.097 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 10.574 20.253 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.673 19.004 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.141 19.159 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 7.240 17.910 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 8.940 4.599 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 9.704 3.211 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 11.203 3.806 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 10.136 1.690 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 10.498 0.168 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 9.958 -1.495 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.924 -2.507 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 7.540 -3.274 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.945 -3.287 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.638 -2.339 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.053 -2.306 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 2.097 -3.596 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 3.195 -0.723 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.516 0.441 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 3.745 1.993 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 5.831 1.332 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 7.296 1.005 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 7.595 -0.564 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.667 -1.658 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 8.757 -3.544 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 10.066 -0.663 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 11.754 -1.123 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 13.353 -0.843 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 14.701 -1.658 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 16.050 -0.916 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 4.454 3.603 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 5.042 4.867 0.000 0.00 0.00 O+0 HETATM 67 P UNK 0 6.042 5.796 0.000 0.00 0.00 P+0 HETATM 68 O UNK 0 6.261 4.180 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 5.929 7.675 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 7.628 6.617 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 5.834 2.885 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 7.259 3.535 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 49 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 65 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 40 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 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 CONECT 40 14 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 2 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 71 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 CONECT 65 7 66 71 CONECT 66 65 67 CONECT 67 66 68 69 70 CONECT 68 67 CONECT 69 67 CONECT 70 67 CONECT 71 65 55 72 CONECT 72 71 MASTER 0 0 0 0 0 0 0 0 72 0 146 0 END 3D PDB for HMDB0280621 (PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2))COMPND HMDB0280621 HETATM 1 C1 UNL 1 14.502 1.243 -3.935 1.00 0.00 C HETATM 2 C2 UNL 1 15.028 0.810 -2.559 1.00 0.00 C HETATM 3 C3 UNL 1 14.196 1.433 -1.476 1.00 0.00 C HETATM 4 C4 UNL 1 14.715 1.025 -0.133 1.00 0.00 C HETATM 5 C5 UNL 1 14.648 -0.467 0.016 1.00 0.00 C HETATM 6 C6 UNL 1 15.172 -0.817 1.357 1.00 0.00 C HETATM 7 C7 UNL 1 14.515 -1.425 2.297 1.00 0.00 C HETATM 8 C8 UNL 1 13.112 -1.856 2.142 1.00 0.00 C HETATM 9 C9 UNL 1 12.334 -1.208 3.222 1.00 0.00 C HETATM 10 C10 UNL 1 11.351 -0.388 3.022 1.00 0.00 C HETATM 11 C11 UNL 1 10.824 0.055 1.734 1.00 0.00 C HETATM 12 C12 UNL 1 10.846 1.509 1.559 1.00 0.00 C HETATM 13 C13 UNL 1 9.785 2.240 1.435 1.00 0.00 C HETATM 14 C14 UNL 1 8.401 1.827 1.443 1.00 0.00 C HETATM 15 C15 UNL 1 7.984 0.456 1.633 1.00 0.00 C HETATM 16 C16 UNL 1 7.289 -0.279 0.747 1.00 0.00 C HETATM 17 C17 UNL 1 6.872 0.226 -0.524 1.00 0.00 C HETATM 18 C18 UNL 1 5.497 0.403 -0.911 1.00 0.00 C HETATM 19 C19 UNL 1 4.383 0.209 -0.269 1.00 0.00 C HETATM 20 C20 UNL 1 4.290 -0.276 1.114 1.00 0.00 C HETATM 21 C21 UNL 1 3.619 0.708 2.050 1.00 0.00 C HETATM 22 C22 UNL 1 2.243 0.959 1.631 1.00 0.00 C HETATM 23 O1 UNL 1 1.489 1.794 2.231 1.00 0.00 O HETATM 24 O2 UNL 1 1.676 0.312 0.567 1.00 0.00 O HETATM 25 C23 UNL 1 0.342 0.544 0.149 1.00 0.00 C HETATM 26 C24 UNL 1 -0.055 -0.261 -1.073 1.00 0.00 C HETATM 27 C25 UNL 1 -1.509 0.150 -1.339 1.00 0.00 C HETATM 28 O3 UNL 1 -1.651 1.244 -2.142 1.00 0.00 O HETATM 29 P1 UNL 1 -3.094 2.087 -1.828 1.00 0.00 P HETATM 30 O4 UNL 1 -2.709 3.548 -1.697 1.00 0.00 O HETATM 31 O5 UNL 1 -4.157 1.980 -3.147 1.00 0.00 O HETATM 32 O6 UNL 1 -3.831 1.626 -0.395 1.00 0.00 O HETATM 33 C26 UNL 1 -4.842 0.648 -0.592 1.00 0.00 C HETATM 34 C27 UNL 1 -4.762 -0.427 0.392 1.00 0.00 C HETATM 35 O7 UNL 1 -4.000 0.081 1.490 1.00 0.00 O HETATM 36 C28 UNL 1 -4.192 -1.745 0.090 1.00 0.00 C HETATM 37 O8 UNL 1 -4.479 -2.512 1.253 1.00 0.00 O HETATM 38 C29 UNL 1 -4.398 -2.458 -1.151 1.00 0.00 C HETATM 39 O9 UNL 1 -4.837 -1.730 -2.255 1.00 0.00 O HETATM 40 C30 UNL 1 -5.206 -3.715 -1.225 1.00 0.00 C HETATM 41 C31 UNL 1 -4.690 -4.877 -0.429 1.00 0.00 C HETATM 42 C32 UNL 1 -3.536 -5.548 -1.068 1.00 0.00 C HETATM 43 C33 UNL 1 -2.324 -5.071 -0.852 1.00 0.00 C HETATM 44 C34 UNL 1 -1.858 -4.826 0.504 1.00 0.00 C HETATM 45 C35 UNL 1 -0.753 -3.806 0.654 1.00 0.00 C HETATM 46 C36 UNL 1 0.306 -3.935 -0.409 1.00 0.00 C HETATM 47 C37 UNL 1 0.219 -2.794 -1.414 1.00 0.00 C HETATM 48 O10 UNL 1 0.381 -3.242 -2.611 1.00 0.00 O HETATM 49 O11 UNL 1 0.003 -1.587 -0.966 1.00 0.00 O HETATM 50 C38 UNL 1 -6.674 -3.588 -1.368 1.00 0.00 C HETATM 51 O12 UNL 1 -7.158 -4.924 -1.427 1.00 0.00 O HETATM 52 C39 UNL 1 -7.488 -2.831 -0.426 1.00 0.00 C HETATM 53 C40 UNL 1 -8.053 -1.602 -1.089 1.00 0.00 C HETATM 54 O13 UNL 1 -8.461 -1.769 -2.226 1.00 0.00 O HETATM 55 C41 UNL 1 -8.154 -0.260 -0.506 1.00 0.00 C HETATM 56 C42 UNL 1 -9.578 0.194 -0.714 1.00 0.00 C HETATM 57 C43 UNL 1 -10.387 0.485 0.272 1.00 0.00 C HETATM 58 C44 UNL 1 -11.794 0.934 0.148 1.00 0.00 C HETATM 59 O14 UNL 1 -12.572 0.147 0.988 1.00 0.00 O HETATM 60 C45 UNL 1 -11.845 2.402 0.629 1.00 0.00 C HETATM 61 C46 UNL 1 -10.971 3.248 -0.208 1.00 0.00 C HETATM 62 C47 UNL 1 -10.897 4.663 0.178 1.00 0.00 C HETATM 63 C48 UNL 1 -12.110 5.499 0.195 1.00 0.00 C HETATM 64 C49 UNL 1 -13.167 5.106 1.173 1.00 0.00 C HETATM 65 C50 UNL 1 -7.289 0.757 -1.201 1.00 0.00 C HETATM 66 O15 UNL 1 -8.037 1.728 -1.872 1.00 0.00 O HETATM 67 C51 UNL 1 -6.197 1.359 -0.363 1.00 0.00 C HETATM 68 O16 UNL 1 -6.505 1.474 0.970 1.00 0.00 O HETATM 69 P2 UNL 1 -6.558 3.073 1.514 1.00 0.00 P HETATM 70 O17 UNL 1 -5.365 3.304 2.404 1.00 0.00 O HETATM 71 O18 UNL 1 -6.604 4.116 0.196 1.00 0.00 O HETATM 72 O19 UNL 1 -8.011 3.253 2.372 1.00 0.00 O HETATM 73 H1 UNL 1 14.915 0.590 -4.745 1.00 0.00 H HETATM 74 H2 UNL 1 13.395 1.141 -3.964 1.00 0.00 H HETATM 75 H3 UNL 1 14.828 2.278 -4.137 1.00 0.00 H HETATM 76 H4 UNL 1 16.086 1.099 -2.469 1.00 0.00 H HETATM 77 H5 UNL 1 14.975 -0.299 -2.584 1.00 0.00 H HETATM 78 H6 UNL 1 13.119 1.125 -1.601 1.00 0.00 H HETATM 79 H7 UNL 1 14.284 2.539 -1.555 1.00 0.00 H HETATM 80 H8 UNL 1 14.199 1.538 0.706 1.00 0.00 H HETATM 81 H9 UNL 1 15.779 1.399 -0.083 1.00 0.00 H HETATM 82 H10 UNL 1 13.651 -0.801 -0.216 1.00 0.00 H HETATM 83 H11 UNL 1 15.315 -0.970 -0.757 1.00 0.00 H HETATM 84 H12 UNL 1 16.229 -0.544 1.607 1.00 0.00 H HETATM 85 H13 UNL 1 15.006 -1.640 3.257 1.00 0.00 H HETATM 86 H14 UNL 1 13.156 -2.993 2.400 1.00 0.00 H HETATM 87 H15 UNL 1 12.654 -1.736 1.185 1.00 0.00 H HETATM 88 H16 UNL 1 12.628 -1.452 4.284 1.00 0.00 H HETATM 89 H17 UNL 1 10.858 0.016 3.937 1.00 0.00 H HETATM 90 H18 UNL 1 10.013 -0.528 1.333 1.00 0.00 H HETATM 91 H19 UNL 1 11.677 -0.258 0.966 1.00 0.00 H HETATM 92 H20 UNL 1 11.843 2.032 1.534 1.00 0.00 H HETATM 93 H21 UNL 1 9.953 3.371 1.299 1.00 0.00 H HETATM 94 H22 UNL 1 7.884 2.302 0.551 1.00 0.00 H HETATM 95 H23 UNL 1 7.853 2.442 2.287 1.00 0.00 H HETATM 96 H24 UNL 1 8.217 -0.066 2.609 1.00 0.00 H HETATM 97 H25 UNL 1 7.114 -1.349 1.067 1.00 0.00 H HETATM 98 H26 UNL 1 7.401 -0.465 -1.324 1.00 0.00 H HETATM 99 H27 UNL 1 7.424 1.185 -0.773 1.00 0.00 H HETATM 100 H28 UNL 1 5.315 0.787 -1.988 1.00 0.00 H HETATM 101 H29 UNL 1 3.407 0.427 -0.823 1.00 0.00 H HETATM 102 H30 UNL 1 5.119 -0.782 1.553 1.00 0.00 H HETATM 103 H31 UNL 1 3.485 -1.120 1.040 1.00 0.00 H HETATM 104 H32 UNL 1 4.220 1.625 2.190 1.00 0.00 H HETATM 105 H33 UNL 1 3.564 0.248 3.077 1.00 0.00 H HETATM 106 H34 UNL 1 -0.305 0.334 1.030 1.00 0.00 H HETATM 107 H35 UNL 1 0.254 1.635 -0.038 1.00 0.00 H HETATM 108 H36 UNL 1 0.497 0.248 -1.924 1.00 0.00 H HETATM 109 H37 UNL 1 -2.004 0.417 -0.356 1.00 0.00 H HETATM 110 H38 UNL 1 -2.110 -0.683 -1.752 1.00 0.00 H HETATM 111 H39 UNL 1 -4.019 1.202 -3.710 1.00 0.00 H HETATM 112 H40 UNL 1 -4.776 0.437 -1.653 1.00 0.00 H HETATM 113 H41 UNL 1 -5.745 -0.609 0.916 1.00 0.00 H HETATM 114 H42 UNL 1 -4.561 0.708 2.001 1.00 0.00 H HETATM 115 H43 UNL 1 -3.069 -1.604 0.255 1.00 0.00 H HETATM 116 H44 UNL 1 -5.134 -2.077 1.824 1.00 0.00 H HETATM 117 H45 UNL 1 -3.361 -2.788 -1.522 1.00 0.00 H HETATM 118 H46 UNL 1 -4.502 -2.075 -3.118 1.00 0.00 H HETATM 119 H47 UNL 1 -4.950 -4.090 -2.291 1.00 0.00 H HETATM 120 H48 UNL 1 -5.541 -5.630 -0.458 1.00 0.00 H HETATM 121 H49 UNL 1 -4.487 -4.725 0.606 1.00 0.00 H HETATM 122 H50 UNL 1 -3.712 -6.404 -1.707 1.00 0.00 H HETATM 123 H51 UNL 1 -1.652 -4.860 -1.713 1.00 0.00 H HETATM 124 H52 UNL 1 -2.632 -4.711 1.278 1.00 0.00 H HETATM 125 H53 UNL 1 -1.356 -5.802 0.822 1.00 0.00 H HETATM 126 H54 UNL 1 -0.240 -4.035 1.634 1.00 0.00 H HETATM 127 H55 UNL 1 -1.068 -2.767 0.656 1.00 0.00 H HETATM 128 H56 UNL 1 1.332 -3.962 0.025 1.00 0.00 H HETATM 129 H57 UNL 1 0.170 -4.920 -0.884 1.00 0.00 H HETATM 130 H58 UNL 1 -6.929 -3.223 -2.421 1.00 0.00 H HETATM 131 H59 UNL 1 -6.858 -5.355 -2.266 1.00 0.00 H HETATM 132 H60 UNL 1 -7.096 -2.534 0.533 1.00 0.00 H HETATM 133 H61 UNL 1 -8.430 -3.419 -0.167 1.00 0.00 H HETATM 134 H62 UNL 1 -8.040 -0.259 0.610 1.00 0.00 H HETATM 135 H63 UNL 1 -9.925 0.276 -1.728 1.00 0.00 H HETATM 136 H64 UNL 1 -9.981 0.385 1.283 1.00 0.00 H HETATM 137 H65 UNL 1 -12.141 0.951 -0.895 1.00 0.00 H HETATM 138 H66 UNL 1 -12.429 -0.795 0.698 1.00 0.00 H HETATM 139 H67 UNL 1 -11.546 2.469 1.682 1.00 0.00 H HETATM 140 H68 UNL 1 -12.911 2.729 0.448 1.00 0.00 H HETATM 141 H69 UNL 1 -9.907 2.849 -0.205 1.00 0.00 H HETATM 142 H70 UNL 1 -11.283 3.222 -1.305 1.00 0.00 H HETATM 143 H71 UNL 1 -10.135 5.225 -0.466 1.00 0.00 H HETATM 144 H72 UNL 1 -10.395 4.739 1.203 1.00 0.00 H HETATM 145 H73 UNL 1 -11.887 6.587 0.368 1.00 0.00 H HETATM 146 H74 UNL 1 -12.582 5.451 -0.838 1.00 0.00 H HETATM 147 H75 UNL 1 -12.777 4.469 1.971 1.00 0.00 H HETATM 148 H76 UNL 1 -13.562 6.044 1.691 1.00 0.00 H HETATM 149 H77 UNL 1 -14.078 4.701 0.681 1.00 0.00 H HETATM 150 H78 UNL 1 -6.761 0.192 -2.025 1.00 0.00 H HETATM 151 H79 UNL 1 -7.443 2.092 -2.587 1.00 0.00 H HETATM 152 H80 UNL 1 -6.034 2.393 -0.761 1.00 0.00 H HETATM 153 H81 UNL 1 -6.716 5.055 0.460 1.00 0.00 H HETATM 154 H82 UNL 1 -8.012 2.743 3.223 1.00 0.00 H CONECT 1 2 73 74 75 CONECT 2 3 76 77 CONECT 3 4 78 79 CONECT 4 5 80 81 CONECT 5 6 82 83 CONECT 6 7 7 84 CONECT 7 8 85 CONECT 8 9 86 87 CONECT 9 10 10 88 CONECT 10 11 89 CONECT 11 12 90 91 CONECT 12 13 13 92 CONECT 13 14 93 CONECT 14 15 94 95 CONECT 15 16 16 96 CONECT 16 17 97 CONECT 17 18 98 99 CONECT 18 19 19 100 CONECT 19 20 101 CONECT 20 21 102 103 CONECT 21 22 104 105 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 106 107 CONECT 26 27 49 108 CONECT 27 28 109 110 CONECT 28 29 CONECT 29 30 30 31 32 CONECT 31 111 CONECT 32 33 CONECT 33 34 67 112 CONECT 34 35 36 113 CONECT 35 114 CONECT 36 37 38 115 CONECT 37 116 CONECT 38 39 40 117 CONECT 39 118 CONECT 40 41 50 119 CONECT 41 42 120 121 CONECT 42 43 43 122 CONECT 43 44 123 CONECT 44 45 124 125 CONECT 45 46 126 127 CONECT 46 47 128 129 CONECT 47 48 48 49 CONECT 50 51 52 130 CONECT 51 131 CONECT 52 53 132 133 CONECT 53 54 54 55 CONECT 55 56 65 134 CONECT 56 57 57 135 CONECT 57 58 136 CONECT 58 59 60 137 CONECT 59 138 CONECT 60 61 139 140 CONECT 61 62 141 142 CONECT 62 63 143 144 CONECT 63 64 145 146 CONECT 64 147 148 149 CONECT 65 66 67 150 CONECT 66 151 CONECT 67 68 152 CONECT 68 69 CONECT 69 70 70 71 72 CONECT 71 153 CONECT 72 154 END SMILES for HMDB0280621 (PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2))CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@@H]1COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C\C=C/CCCC(=O)O1)[C@@H](O)CC(=O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(O)(O)=O INCHI for HMDB0280621 (PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2))InChI=1S/C51H82O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(55)66-36-39-37-67-72(64,65)70-51-49(60)48(59)46(57)40(30-26-23-24-28-32-45(56)68-39)42(53)35-43(54)41(34-33-38(52)29-25-6-4-2)47(58)50(51)69-71(61,62)63/h9-10,12-13,15-16,18-19,21-23,26,33-34,38-42,46-53,57-60H,3-8,11,14,17,20,24-25,27-32,35-37H2,1-2H3,(H,64,65)(H2,61,62,63)/b10-9-,13-12-,16-15-,19-18-,22-21-,26-23-,34-33+/t38-,39+,40-,41-,42-,46+,47+,48-,49+,50+,51-/m0/s1 3D Structure for HMDB0280621 (PIP(22:5(4Z,7Z,10Z,13Z,16Z)/PGD2)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H82O19P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1061.146 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1060.492554416 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-6-{[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]methyl}-3,16,20,22,23,24-hexahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8,18-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracos-12-en-21-yl]oxy}phosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-6-{[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]methyl}-3,16,20,22,23,24-hexahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8,18-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracos-12-en-21-yl]oxyphosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@@H]1COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C\C=C/CCCC(=O)O1)[C@@H](O)CC(=O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(O)(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(55)66-36-39-37-67-72(64,65)70-51-49(60)48(59)46(57)40(30-26-23-24-28-32-45(56)68-39)42(53)35-43(54)41(34-33-38(52)29-25-6-4-2)47(58)50(51)69-71(61,62)63/h9-10,12-13,15-16,18-19,21-23,26,33-34,38-42,46-53,57-60H,3-8,11,14,17,20,24-25,27-32,35-37H2,1-2H3,(H,64,65)(H2,61,62,63)/b10-9-,13-12-,16-15-,19-18-,22-21-,26-23-,34-33+/t38-,39+,40-,41-,42-,46+,47+,48-,49+,50+,51-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VMMKMJVQQXWIDH-JPAVWFNISA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
