Showing metabocard for PIP(LTE4/20:1(11Z)) (HMDB0279591)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-13 12:36:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:02:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0279591 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PIP(LTE4/20:1(11Z)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PIP(LTE4/20:1(11Z)) 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(LTE4/20:1(11Z)), in particular, consists of one chain of Leukotriene E4 at the C-1 position and one chain of 11Z-eicosenoyl 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 HMDB0279591 (PIP(LTE4/20:1(11Z)))
Mrv1652309132114362D
75 75 0 0 1 0 999 V2000
10.0026 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.3197 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 9.4875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 7.8375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.7006 7.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8756 8.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 6.6000 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 1 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 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 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
7 68 1 0 0 0 0
68 69 1 6 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
70 73 2 0 0 0 0
68 74 1 0 0 0 0
2 74 1 0 0 0 0
74 75 1 6 0 0 0
M END
3D MOL for HMDB0279591 (PIP(LTE4/20:1(11Z)))HMDB0279591
RDKit 3D
PIP(LTE4/20:1(11Z))
166166 0 0 0 0 0 0 0 0999 V2000
3.8753 7.9632 -3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 7.2123 -4.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 5.8485 -4.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0347 5.1118 -3.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5244 3.7243 -3.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 2.7841 -4.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9260 1.7227 -3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2858 1.4599 -2.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 0.1719 -2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 -0.7268 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 -0.4875 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2356 -1.1792 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6656 -1.9336 1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1738 -3.1257 2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6656 -3.8807 3.3493 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3093 -5.6240 3.2529 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 -5.9068 3.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 -5.5987 4.8556 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6147 -6.3864 5.9049 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6684 -5.2040 4.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 -5.4232 6.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 -4.5424 3.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 -4.0669 4.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 -3.4625 2.6516 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6030 -2.3804 2.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 -1.6787 1.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 -0.2976 1.2443 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.7288 -0.5517 1.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 0.9158 2.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1153 0.2183 -0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 0.0318 -0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7179 -1.0193 -1.8662 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5610 -1.6177 -1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9954 -0.5402 -3.2354 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9776 -1.2989 -3.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3933 0.9415 -3.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5242 1.3038 -4.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 1.6634 -2.6283 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3504 3.0195 -2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 1.3191 -1.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6794 2.3782 -0.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 3.1737 0.4485 P 0 0 0 0 0 5 0 0 0 0 0 0
-0.0535 3.5005 1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 4.6147 -0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8169 2.1128 0.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6970 -4.4553 1.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 -4.7564 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1125 -3.9641 0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 -5.9199 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4372 -6.5397 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 -5.8633 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9733 -4.5336 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 -4.0826 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6185 -2.7235 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8386 -2.2026 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1310 -0.7956 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3280 -0.1852 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1020 -0.0602 -3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1196 1.0515 -3.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3739 2.3715 -3.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2535 3.3263 -3.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9229 3.0468 -2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5538 2.9835 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6677 4.1713 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9779 4.7436 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8453 3.7753 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 3.4054 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9959 -3.5717 3.9059 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0673 -3.6462 3.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9928 -2.4931 4.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3675 -2.1394 5.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2461 -1.0090 6.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5890 0.1690 5.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3364 0.3117 6.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2732 1.1169 5.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 7.8670 -4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1190 9.0326 -3.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7150 7.5724 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 7.7627 -5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7794 7.0368 -3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4091 5.2935 -5.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 5.9828 -5.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2040 5.6833 -2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 5.0069 -2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 3.3572 -2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 3.8787 -4.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0339 2.9845 -5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6769 1.0743 -3.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6260 2.2645 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1880 1.4643 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 -0.1009 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3404 -1.6712 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2560 0.5628 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4961 -0.5570 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4754 -1.6447 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 -3.5264 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9494 -3.5037 4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9189 -5.3323 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3415 -6.9764 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5959 -4.5329 5.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 -6.3313 5.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 -7.3088 5.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4982 -3.3296 4.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9993 -4.9332 4.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4438 -2.9394 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 -1.7070 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 -2.8412 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 0.5742 2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2358 -0.3848 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4302 -1.8214 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4765 -2.4839 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 -0.6049 -3.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6392 -2.1854 -4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3253 1.0345 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 0.5733 -5.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6910 1.3003 -3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6358 3.1772 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 1.2952 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 5.1671 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 2.2626 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 -6.7100 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 -5.6914 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6727 -6.7462 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3636 -7.6362 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 -6.5967 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 -5.7419 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 -4.5752 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2012 -3.7906 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9627 -4.1317 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0002 -4.8053 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 -1.9780 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9003 -2.6923 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5732 -2.1404 -2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6754 -2.8657 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 -0.7516 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2426 -0.1844 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6925 0.7156 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1896 -0.9241 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8998 -1.0274 -3.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9403 0.9624 -4.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2514 2.8038 -3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7401 2.3950 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6214 4.3613 -3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1567 3.3191 -4.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5529 2.0778 -3.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2311 3.8415 -3.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 2.0681 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 2.6877 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 3.9828 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 5.0003 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5225 5.2606 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7693 5.5751 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7252 4.3411 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0672 2.8440 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 4.2306 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4857 2.4849 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7911 3.1793 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2056 -4.5326 4.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6188 -2.8315 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4856 -2.9598 5.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4017 -1.6035 4.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0521 -1.7586 4.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8688 -2.9635 5.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2999 -0.7595 6.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7511 -1.3922 7.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9481 1.3283 4.2293 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
41 42 1 0
42 43 2 0
42 44 1 0
42 45 1 0
24 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
15 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
40 31 1 0
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 0
2 80 1 0
3 81 1 0
3 82 1 0
4 83 1 0
4 84 1 0
5 85 1 0
5 86 1 0
6 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
10 92 1 0
11 93 1 0
12 94 1 0
13 95 1 0
14 96 1 0
15 97 1 1
17 98 1 0
17 99 1 0
18100 1 1
19101 1 0
19102 1 0
23103 1 0
23104 1 0
24105 1 6
25106 1 0
25107 1 0
29108 1 0
31109 1 1
32110 1 1
33111 1 0
34112 1 6
35113 1 0
36114 1 1
37115 1 0
38116 1 6
39117 1 0
40118 1 1
44119 1 0
45120 1 0
49121 1 0
49122 1 0
50123 1 0
50124 1 0
51125 1 0
51126 1 0
52127 1 0
52128 1 0
53129 1 0
53130 1 0
54131 1 0
54132 1 0
55133 1 0
55134 1 0
56135 1 0
56136 1 0
57137 1 0
57138 1 0
58139 1 0
59140 1 0
60141 1 0
60142 1 0
61143 1 0
61144 1 0
62145 1 0
62146 1 0
63147 1 0
63148 1 0
64149 1 0
64150 1 0
65151 1 0
65152 1 0
66153 1 0
66154 1 0
67155 1 0
67156 1 0
67157 1 0
68158 1 1
69159 1 0
70160 1 0
70161 1 0
71162 1 0
71163 1 0
72164 1 0
72165 1 0
75166 1 0
M END
3D SDF for HMDB0279591 (PIP(LTE4/20:1(11Z)))
Mrv1652309132114362D
75 75 0 0 1 0 999 V2000
10.0026 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.3197 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 9.4875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 7.8375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.7006 7.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8756 8.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 6.6000 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 1 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 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 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
7 68 1 0 0 0 0
68 69 1 6 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
70 73 2 0 0 0 0
68 74 1 0 0 0 0
2 74 1 0 0 0 0
74 75 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0279591
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=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]1OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C52H91NO19P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-45(57)70-40(38-69-74(66,67)72-51-49(61)47(59)46(58)48(60)50(51)71-73(63,64)65)37-68-52(62)41(53)39-75-43(42(54)33-32-35-44(55)56)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,17-18,22,24,26,28,30,34,40-43,46-51,54,58-61H,3-11,13,15-16,19-21,23,25,27,29,31-33,35-39,53H2,1-2H3,(H,55,56)(H,66,67)(H2,63,64,65)/b14-12-,18-17-,24-22-,28-26+,34-30+/t40-,41+,42+,43-,46+,47+,48-,49-,50-,51+/m1/s1
> <INCHI_KEY>
AKXPDYRHIUGUBC-MRAXMLOJSA-N
> <FORMULA>
C52H91NO19P2S
> <MOLECULAR_WEIGHT>
1128.3
> <EXACT_MASS>
1127.538124884
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
122.40297681717757
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}-2-[(11Z)-icos-11-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
3.64
> <JCHEM_LOGP>
7.109838781602684
> <ALOGPS_LOGS>
-5.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.8853379356810058
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9029386392434562
> <JCHEM_PKA_STRONGEST_BASIC>
7.067256946167525
> <JCHEM_POLAR_SURFACE_AREA>
339.59000000000003
> <JCHEM_REFRACTIVITY>
291.4974
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.96e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[hydroxy([(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxy}-2-[(11Z)-icos-11-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0279591 (PIP(LTE4/20:1(11Z)))HMDB0279591
RDKit 3D
PIP(LTE4/20:1(11Z))
166166 0 0 0 0 0 0 0 0999 V2000
3.8753 7.9632 -3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 7.2123 -4.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 5.8485 -4.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0347 5.1118 -3.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5244 3.7243 -3.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 2.7841 -4.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9260 1.7227 -3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2858 1.4599 -2.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 0.1719 -2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 -0.7268 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 -0.4875 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2356 -1.1792 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6656 -1.9336 1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1738 -3.1257 2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6656 -3.8807 3.3493 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3093 -5.6240 3.2529 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 -5.9068 3.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 -5.5987 4.8556 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6147 -6.3864 5.9049 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6684 -5.2040 4.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 -5.4232 6.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 -4.5424 3.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 -4.0669 4.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 -3.4625 2.6516 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6030 -2.3804 2.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 -1.6787 1.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 -0.2976 1.2443 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.7288 -0.5517 1.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 0.9158 2.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1153 0.2183 -0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 0.0318 -0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7179 -1.0193 -1.8662 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5610 -1.6177 -1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9954 -0.5402 -3.2354 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9776 -1.2989 -3.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3933 0.9415 -3.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5242 1.3038 -4.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 1.6634 -2.6283 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3504 3.0195 -2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 1.3191 -1.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6794 2.3782 -0.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 3.1737 0.4485 P 0 0 0 0 0 5 0 0 0 0 0 0
-0.0535 3.5005 1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 4.6147 -0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8169 2.1128 0.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6970 -4.4553 1.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 -4.7564 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1125 -3.9641 0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 -5.9199 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4372 -6.5397 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 -5.8633 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9733 -4.5336 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 -4.0826 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6185 -2.7235 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8386 -2.2026 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1310 -0.7956 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3280 -0.1852 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1020 -0.0602 -3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1196 1.0515 -3.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3739 2.3715 -3.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2535 3.3263 -3.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9229 3.0468 -2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5538 2.9835 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6677 4.1713 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9779 4.7436 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8453 3.7753 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 3.4054 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9959 -3.5717 3.9059 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0673 -3.6462 3.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9928 -2.4931 4.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3675 -2.1394 5.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2461 -1.0090 6.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5890 0.1690 5.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3364 0.3117 6.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2732 1.1169 5.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 7.8670 -4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1190 9.0326 -3.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7150 7.5724 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 7.7627 -5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7794 7.0368 -3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4091 5.2935 -5.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 5.9828 -5.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2040 5.6833 -2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 5.0069 -2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 3.3572 -2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 3.8787 -4.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0339 2.9845 -5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6769 1.0743 -3.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6260 2.2645 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1880 1.4643 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 -0.1009 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3404 -1.6712 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2560 0.5628 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4961 -0.5570 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4754 -1.6447 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 -3.5264 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9494 -3.5037 4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9189 -5.3323 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3415 -6.9764 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5959 -4.5329 5.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 -6.3313 5.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 -7.3088 5.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4982 -3.3296 4.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9993 -4.9332 4.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4438 -2.9394 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 -1.7070 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 -2.8412 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 0.5742 2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2358 -0.3848 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4302 -1.8214 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4765 -2.4839 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 -0.6049 -3.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6392 -2.1854 -4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3253 1.0345 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 0.5733 -5.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6910 1.3003 -3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6358 3.1772 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 1.2952 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 5.1671 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 2.2626 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 -6.7100 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 -5.6914 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6727 -6.7462 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3636 -7.6362 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 -6.5967 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 -5.7419 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 -4.5752 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2012 -3.7906 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9627 -4.1317 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0002 -4.8053 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 -1.9780 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9003 -2.6923 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5732 -2.1404 -2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6754 -2.8657 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 -0.7516 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2426 -0.1844 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6925 0.7156 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1896 -0.9241 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8998 -1.0274 -3.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9403 0.9624 -4.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2514 2.8038 -3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7401 2.3950 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6214 4.3613 -3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1567 3.3191 -4.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5529 2.0778 -3.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2311 3.8415 -3.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 2.0681 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 2.6877 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 3.9828 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 5.0003 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5225 5.2606 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7693 5.5751 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7252 4.3411 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0672 2.8440 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 4.2306 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4857 2.4849 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7911 3.1793 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2056 -4.5326 4.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6188 -2.8315 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4856 -2.9598 5.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4017 -1.6035 4.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0521 -1.7586 4.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8688 -2.9635 5.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2999 -0.7595 6.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7511 -1.3922 7.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9481 1.3283 4.2293 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
41 42 1 0
42 43 2 0
42 44 1 0
42 45 1 0
24 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
15 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
40 31 1 0
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 0
2 80 1 0
3 81 1 0
3 82 1 0
4 83 1 0
4 84 1 0
5 85 1 0
5 86 1 0
6 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
10 92 1 0
11 93 1 0
12 94 1 0
13 95 1 0
14 96 1 0
15 97 1 1
17 98 1 0
17 99 1 0
18100 1 1
19101 1 0
19102 1 0
23103 1 0
23104 1 0
24105 1 6
25106 1 0
25107 1 0
29108 1 0
31109 1 1
32110 1 1
33111 1 0
34112 1 6
35113 1 0
36114 1 1
37115 1 0
38116 1 6
39117 1 0
40118 1 1
44119 1 0
45120 1 0
49121 1 0
49122 1 0
50123 1 0
50124 1 0
51125 1 0
51126 1 0
52127 1 0
52128 1 0
53129 1 0
53130 1 0
54131 1 0
54132 1 0
55133 1 0
55134 1 0
56135 1 0
56136 1 0
57137 1 0
57138 1 0
58139 1 0
59140 1 0
60141 1 0
60142 1 0
61143 1 0
61144 1 0
62145 1 0
62146 1 0
63147 1 0
63148 1 0
64149 1 0
64150 1 0
65151 1 0
65152 1 0
66153 1 0
66154 1 0
67155 1 0
67156 1 0
67157 1 0
68158 1 1
69159 1 0
70160 1 0
70161 1 0
71162 1 0
71163 1 0
72164 1 0
72165 1 0
75166 1 0
M END
PDB for HMDB0279591 (PIP(LTE4/20:1(11Z)))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 18.672 9.240 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 17.338 10.010 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 16.004 9.240 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 16.004 7.700 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 14.670 10.010 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 13.337 9.240 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 14.670 11.550 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 13.337 12.320 0.000 0.00 0.00 O+0 HETATM 9 P UNK 0 13.337 13.860 0.000 0.00 0.00 P+0 HETATM 10 O UNK 0 11.797 13.860 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 14.877 13.860 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 13.337 15.400 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 14.670 16.170 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 14.670 17.710 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 13.337 18.480 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 12.003 17.710 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 10.669 18.480 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 10.669 20.020 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 9.336 17.710 0.000 0.00 0.00 C+0 HETATM 20 N UNK 0 9.336 16.170 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 8.002 18.480 0.000 0.00 0.00 C+0 HETATM 22 S UNK 0 6.668 17.710 0.000 0.00 0.00 S+0 HETATM 23 C UNK 0 5.335 18.480 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.335 20.020 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 20.790 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.001 22.330 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.667 23.100 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.667 24.640 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.334 25.410 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.000 24.640 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.334 25.410 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.667 24.640 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.667 23.100 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.001 22.330 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.001 20.790 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.335 20.020 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.335 18.480 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.001 17.710 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 4.001 16.170 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 2.667 18.480 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 1.334 17.710 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.000 18.480 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.334 17.710 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.334 16.170 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -2.667 18.480 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 16.004 18.480 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 17.338 17.710 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 17.338 16.170 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 18.672 18.480 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 20.005 17.710 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 21.339 18.480 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 22.673 17.710 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 24.006 18.480 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 25.340 17.710 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 26.674 18.480 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 28.007 17.710 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 29.341 18.480 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 30.675 17.710 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 32.008 18.480 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 32.008 20.020 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 33.342 20.790 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 34.676 20.020 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 36.009 20.790 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 37.343 20.020 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 38.677 20.790 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 40.010 20.020 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 41.344 20.790 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 16.004 12.320 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 16.004 13.860 0.000 0.00 0.00 O+0 HETATM 70 P UNK 0 17.338 14.630 0.000 0.00 0.00 P+0 HETATM 71 O UNK 0 18.108 13.296 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 16.568 15.964 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 18.672 15.400 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 17.338 11.550 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 18.672 12.320 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 74 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 68 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 CONECT 68 7 69 74 CONECT 69 68 70 CONECT 70 69 71 72 73 CONECT 71 70 CONECT 72 70 CONECT 73 70 CONECT 74 68 2 75 CONECT 75 74 MASTER 0 0 0 0 0 0 0 0 75 0 150 0 END 3D PDB for HMDB0279591 (PIP(LTE4/20:1(11Z)))COMPND HMDB0279591 HETATM 1 C1 UNL 1 3.875 7.963 -3.551 1.00 0.00 C HETATM 2 C2 UNL 1 5.036 7.212 -4.174 1.00 0.00 C HETATM 3 C3 UNL 1 4.561 5.849 -4.642 1.00 0.00 C HETATM 4 C4 UNL 1 4.035 5.112 -3.469 1.00 0.00 C HETATM 5 C5 UNL 1 3.524 3.724 -3.722 1.00 0.00 C HETATM 6 C6 UNL 1 4.560 2.784 -4.207 1.00 0.00 C HETATM 7 C7 UNL 1 4.926 1.723 -3.487 1.00 0.00 C HETATM 8 C8 UNL 1 4.286 1.460 -2.150 1.00 0.00 C HETATM 9 C9 UNL 1 3.626 0.172 -2.092 1.00 0.00 C HETATM 10 C10 UNL 1 3.898 -0.727 -1.150 1.00 0.00 C HETATM 11 C11 UNL 1 4.853 -0.487 -0.132 1.00 0.00 C HETATM 12 C12 UNL 1 5.236 -1.179 0.825 1.00 0.00 C HETATM 13 C13 UNL 1 5.666 -1.934 1.885 1.00 0.00 C HETATM 14 C14 UNL 1 5.174 -3.126 2.212 1.00 0.00 C HETATM 15 C15 UNL 1 5.666 -3.881 3.349 1.00 0.00 C HETATM 16 S1 UNL 1 5.309 -5.624 3.253 1.00 0.00 S HETATM 17 C16 UNL 1 3.500 -5.907 3.466 1.00 0.00 C HETATM 18 C17 UNL 1 3.081 -5.599 4.856 1.00 0.00 C HETATM 19 N1 UNL 1 3.615 -6.386 5.905 1.00 0.00 N HETATM 20 C18 UNL 1 1.668 -5.204 4.995 1.00 0.00 C HETATM 21 O1 UNL 1 0.998 -5.423 6.038 1.00 0.00 O HETATM 22 O2 UNL 1 0.998 -4.542 3.957 1.00 0.00 O HETATM 23 C19 UNL 1 -0.326 -4.067 4.027 1.00 0.00 C HETATM 24 C20 UNL 1 -0.606 -3.462 2.652 1.00 0.00 C HETATM 25 C21 UNL 1 -1.603 -2.380 2.614 1.00 0.00 C HETATM 26 O3 UNL 1 -1.389 -1.679 1.410 1.00 0.00 O HETATM 27 P1 UNL 1 -2.293 -0.298 1.244 1.00 0.00 P HETATM 28 O4 UNL 1 -3.729 -0.552 1.522 1.00 0.00 O HETATM 29 O5 UNL 1 -1.675 0.916 2.279 1.00 0.00 O HETATM 30 O6 UNL 1 -2.115 0.218 -0.379 1.00 0.00 O HETATM 31 C22 UNL 1 -0.799 0.032 -0.796 1.00 0.00 C HETATM 32 C23 UNL 1 -0.718 -1.019 -1.866 1.00 0.00 C HETATM 33 O7 UNL 1 0.561 -1.618 -1.842 1.00 0.00 O HETATM 34 C24 UNL 1 -0.995 -0.540 -3.235 1.00 0.00 C HETATM 35 O8 UNL 1 -1.978 -1.299 -3.890 1.00 0.00 O HETATM 36 C25 UNL 1 -1.393 0.942 -3.243 1.00 0.00 C HETATM 37 O9 UNL 1 -1.524 1.304 -4.592 1.00 0.00 O HETATM 38 C26 UNL 1 -0.215 1.663 -2.628 1.00 0.00 C HETATM 39 O10 UNL 1 -0.350 3.019 -2.820 1.00 0.00 O HETATM 40 C27 UNL 1 -0.144 1.319 -1.170 1.00 0.00 C HETATM 41 O11 UNL 1 -0.679 2.378 -0.446 1.00 0.00 O HETATM 42 P2 UNL 1 0.525 3.174 0.448 1.00 0.00 P HETATM 43 O12 UNL 1 -0.053 3.501 1.818 1.00 0.00 O HETATM 44 O13 UNL 1 0.986 4.615 -0.258 1.00 0.00 O HETATM 45 O14 UNL 1 1.817 2.113 0.599 1.00 0.00 O HETATM 46 O15 UNL 1 -0.697 -4.455 1.713 1.00 0.00 O HETATM 47 C28 UNL 1 0.122 -4.756 0.662 1.00 0.00 C HETATM 48 O16 UNL 1 1.112 -3.964 0.477 1.00 0.00 O HETATM 49 C29 UNL 1 -0.094 -5.920 -0.193 1.00 0.00 C HETATM 50 C30 UNL 1 -1.437 -6.540 -0.188 1.00 0.00 C HETATM 51 C31 UNL 1 -2.572 -5.863 -0.805 1.00 0.00 C HETATM 52 C32 UNL 1 -2.973 -4.534 -0.311 1.00 0.00 C HETATM 53 C33 UNL 1 -4.203 -4.083 -1.134 1.00 0.00 C HETATM 54 C34 UNL 1 -4.618 -2.724 -0.686 1.00 0.00 C HETATM 55 C35 UNL 1 -5.839 -2.203 -1.443 1.00 0.00 C HETATM 56 C36 UNL 1 -6.131 -0.796 -0.925 1.00 0.00 C HETATM 57 C37 UNL 1 -7.328 -0.185 -1.590 1.00 0.00 C HETATM 58 C38 UNL 1 -7.102 -0.060 -3.039 1.00 0.00 C HETATM 59 C39 UNL 1 -7.120 1.052 -3.736 1.00 0.00 C HETATM 60 C40 UNL 1 -7.374 2.372 -3.152 1.00 0.00 C HETATM 61 C41 UNL 1 -6.253 3.326 -3.409 1.00 0.00 C HETATM 62 C42 UNL 1 -4.923 3.047 -2.901 1.00 0.00 C HETATM 63 C43 UNL 1 -4.554 2.983 -1.489 1.00 0.00 C HETATM 64 C44 UNL 1 -4.668 4.171 -0.621 1.00 0.00 C HETATM 65 C45 UNL 1 -5.978 4.744 -0.287 1.00 0.00 C HETATM 66 C46 UNL 1 -6.845 3.775 0.512 1.00 0.00 C HETATM 67 C47 UNL 1 -6.097 3.405 1.805 1.00 0.00 C HETATM 68 C48 UNL 1 6.996 -3.572 3.906 1.00 0.00 C HETATM 69 O17 UNL 1 8.067 -3.646 3.052 1.00 0.00 O HETATM 70 C49 UNL 1 6.993 -2.493 4.932 1.00 0.00 C HETATM 71 C50 UNL 1 8.368 -2.139 5.450 1.00 0.00 C HETATM 72 C51 UNL 1 8.246 -1.009 6.489 1.00 0.00 C HETATM 73 C52 UNL 1 7.589 0.169 5.907 1.00 0.00 C HETATM 74 O18 UNL 1 6.336 0.312 6.066 1.00 0.00 O HETATM 75 O19 UNL 1 8.273 1.117 5.196 1.00 0.00 O HETATM 76 H1 UNL 1 2.934 7.867 -4.099 1.00 0.00 H HETATM 77 H2 UNL 1 4.119 9.033 -3.401 1.00 0.00 H HETATM 78 H3 UNL 1 3.715 7.572 -2.501 1.00 0.00 H HETATM 79 H4 UNL 1 5.446 7.763 -5.055 1.00 0.00 H HETATM 80 H5 UNL 1 5.779 7.037 -3.380 1.00 0.00 H HETATM 81 H6 UNL 1 5.409 5.294 -5.082 1.00 0.00 H HETATM 82 H7 UNL 1 3.770 5.983 -5.444 1.00 0.00 H HETATM 83 H8 UNL 1 3.204 5.683 -2.962 1.00 0.00 H HETATM 84 H9 UNL 1 4.876 5.007 -2.725 1.00 0.00 H HETATM 85 H10 UNL 1 2.819 3.357 -2.993 1.00 0.00 H HETATM 86 H11 UNL 1 2.815 3.879 -4.657 1.00 0.00 H HETATM 87 H12 UNL 1 5.034 2.984 -5.191 1.00 0.00 H HETATM 88 H13 UNL 1 5.677 1.074 -3.896 1.00 0.00 H HETATM 89 H14 UNL 1 3.626 2.265 -1.832 1.00 0.00 H HETATM 90 H15 UNL 1 5.188 1.464 -1.444 1.00 0.00 H HETATM 91 H16 UNL 1 2.890 -0.101 -2.820 1.00 0.00 H HETATM 92 H17 UNL 1 3.340 -1.671 -1.208 1.00 0.00 H HETATM 93 H18 UNL 1 5.256 0.563 -0.030 1.00 0.00 H HETATM 94 H19 UNL 1 6.496 -0.557 0.686 1.00 0.00 H HETATM 95 H20 UNL 1 6.475 -1.645 2.580 1.00 0.00 H HETATM 96 H21 UNL 1 4.384 -3.526 1.598 1.00 0.00 H HETATM 97 H22 UNL 1 4.949 -3.504 4.210 1.00 0.00 H HETATM 98 H23 UNL 1 2.919 -5.332 2.728 1.00 0.00 H HETATM 99 H24 UNL 1 3.342 -6.976 3.273 1.00 0.00 H HETATM 100 H25 UNL 1 3.596 -4.533 5.118 1.00 0.00 H HETATM 101 H26 UNL 1 4.637 -6.331 5.957 1.00 0.00 H HETATM 102 H27 UNL 1 3.178 -7.309 5.935 1.00 0.00 H HETATM 103 H28 UNL 1 -0.498 -3.330 4.833 1.00 0.00 H HETATM 104 H29 UNL 1 -0.999 -4.933 4.159 1.00 0.00 H HETATM 105 H30 UNL 1 0.444 -2.939 2.390 1.00 0.00 H HETATM 106 H31 UNL 1 -1.548 -1.707 3.501 1.00 0.00 H HETATM 107 H32 UNL 1 -2.612 -2.841 2.515 1.00 0.00 H HETATM 108 H33 UNL 1 -0.903 0.574 2.807 1.00 0.00 H HETATM 109 H34 UNL 1 -0.236 -0.385 0.069 1.00 0.00 H HETATM 110 H35 UNL 1 -1.430 -1.821 -1.609 1.00 0.00 H HETATM 111 H36 UNL 1 0.476 -2.484 -2.288 1.00 0.00 H HETATM 112 H37 UNL 1 -0.082 -0.605 -3.866 1.00 0.00 H HETATM 113 H38 UNL 1 -1.639 -2.185 -4.147 1.00 0.00 H HETATM 114 H39 UNL 1 -2.325 1.035 -2.692 1.00 0.00 H HETATM 115 H40 UNL 1 -1.978 0.573 -5.107 1.00 0.00 H HETATM 116 H41 UNL 1 0.691 1.300 -3.192 1.00 0.00 H HETATM 117 H42 UNL 1 -0.636 3.177 -3.758 1.00 0.00 H HETATM 118 H43 UNL 1 0.960 1.295 -0.933 1.00 0.00 H HETATM 119 H44 UNL 1 0.236 5.167 -0.570 1.00 0.00 H HETATM 120 H45 UNL 1 2.329 2.263 1.416 1.00 0.00 H HETATM 121 H46 UNL 1 0.648 -6.710 0.189 1.00 0.00 H HETATM 122 H47 UNL 1 0.233 -5.691 -1.267 1.00 0.00 H HETATM 123 H48 UNL 1 -1.673 -6.746 0.931 1.00 0.00 H HETATM 124 H49 UNL 1 -1.364 -7.636 -0.544 1.00 0.00 H HETATM 125 H50 UNL 1 -3.454 -6.597 -0.756 1.00 0.00 H HETATM 126 H51 UNL 1 -2.347 -5.742 -1.923 1.00 0.00 H HETATM 127 H52 UNL 1 -3.238 -4.575 0.757 1.00 0.00 H HETATM 128 H53 UNL 1 -2.201 -3.791 -0.477 1.00 0.00 H HETATM 129 H54 UNL 1 -3.963 -4.132 -2.203 1.00 0.00 H HETATM 130 H55 UNL 1 -5.000 -4.805 -0.936 1.00 0.00 H HETATM 131 H56 UNL 1 -3.819 -1.978 -0.856 1.00 0.00 H HETATM 132 H57 UNL 1 -4.900 -2.692 0.378 1.00 0.00 H HETATM 133 H58 UNL 1 -5.573 -2.140 -2.497 1.00 0.00 H HETATM 134 H59 UNL 1 -6.675 -2.866 -1.184 1.00 0.00 H HETATM 135 H60 UNL 1 -6.174 -0.752 0.166 1.00 0.00 H HETATM 136 H61 UNL 1 -5.243 -0.184 -1.271 1.00 0.00 H HETATM 137 H62 UNL 1 -7.692 0.716 -1.088 1.00 0.00 H HETATM 138 H63 UNL 1 -8.190 -0.924 -1.488 1.00 0.00 H HETATM 139 H64 UNL 1 -6.900 -1.027 -3.561 1.00 0.00 H HETATM 140 H65 UNL 1 -6.940 0.962 -4.802 1.00 0.00 H HETATM 141 H66 UNL 1 -8.251 2.804 -3.760 1.00 0.00 H HETATM 142 H67 UNL 1 -7.740 2.395 -2.130 1.00 0.00 H HETATM 143 H68 UNL 1 -6.621 4.361 -3.194 1.00 0.00 H HETATM 144 H69 UNL 1 -6.157 3.319 -4.571 1.00 0.00 H HETATM 145 H70 UNL 1 -4.553 2.078 -3.395 1.00 0.00 H HETATM 146 H71 UNL 1 -4.231 3.842 -3.388 1.00 0.00 H HETATM 147 H72 UNL 1 -5.024 2.068 -1.014 1.00 0.00 H HETATM 148 H73 UNL 1 -3.447 2.688 -1.458 1.00 0.00 H HETATM 149 H74 UNL 1 -4.122 3.983 0.365 1.00 0.00 H HETATM 150 H75 UNL 1 -4.045 5.000 -1.072 1.00 0.00 H HETATM 151 H76 UNL 1 -6.523 5.261 -1.084 1.00 0.00 H HETATM 152 H77 UNL 1 -5.769 5.575 0.474 1.00 0.00 H HETATM 153 H78 UNL 1 -7.725 4.341 0.847 1.00 0.00 H HETATM 154 H79 UNL 1 -7.067 2.844 0.020 1.00 0.00 H HETATM 155 H80 UNL 1 -5.398 4.231 2.053 1.00 0.00 H HETATM 156 H81 UNL 1 -5.486 2.485 1.568 1.00 0.00 H HETATM 157 H82 UNL 1 -6.791 3.179 2.632 1.00 0.00 H HETATM 158 H83 UNL 1 7.206 -4.533 4.572 1.00 0.00 H HETATM 159 H84 UNL 1 8.619 -2.832 3.017 1.00 0.00 H HETATM 160 H85 UNL 1 6.486 -2.960 5.859 1.00 0.00 H HETATM 161 H86 UNL 1 6.402 -1.604 4.759 1.00 0.00 H HETATM 162 H87 UNL 1 9.052 -1.759 4.690 1.00 0.00 H HETATM 163 H88 UNL 1 8.869 -2.964 5.979 1.00 0.00 H HETATM 164 H89 UNL 1 9.300 -0.759 6.771 1.00 0.00 H HETATM 165 H90 UNL 1 7.751 -1.392 7.392 1.00 0.00 H HETATM 166 H91 UNL 1 7.948 1.328 4.229 1.00 0.00 H CONECT 1 2 76 77 78 CONECT 2 3 79 80 CONECT 3 4 81 82 CONECT 4 5 83 84 CONECT 5 6 85 86 CONECT 6 7 7 87 CONECT 7 8 88 CONECT 8 9 89 90 CONECT 9 10 10 91 CONECT 10 11 92 CONECT 11 12 12 93 CONECT 12 13 94 CONECT 13 14 14 95 CONECT 14 15 96 CONECT 15 16 68 97 CONECT 16 17 CONECT 17 18 98 99 CONECT 18 19 20 100 CONECT 19 101 102 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 103 104 CONECT 24 25 46 105 CONECT 25 26 106 107 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 108 CONECT 30 31 CONECT 31 32 40 109 CONECT 32 33 34 110 CONECT 33 111 CONECT 34 35 36 112 CONECT 35 113 CONECT 36 37 38 114 CONECT 37 115 CONECT 38 39 40 116 CONECT 39 117 CONECT 40 41 118 CONECT 41 42 CONECT 42 43 43 44 45 CONECT 44 119 CONECT 45 120 CONECT 46 47 CONECT 47 48 48 49 CONECT 49 50 121 122 CONECT 50 51 123 124 CONECT 51 52 125 126 CONECT 52 53 127 128 CONECT 53 54 129 130 CONECT 54 55 131 132 CONECT 55 56 133 134 CONECT 56 57 135 136 CONECT 57 58 137 138 CONECT 58 59 59 139 CONECT 59 60 140 CONECT 60 61 141 142 CONECT 61 62 143 144 CONECT 62 63 145 146 CONECT 63 64 147 148 CONECT 64 65 149 150 CONECT 65 66 151 152 CONECT 66 67 153 154 CONECT 67 155 156 157 CONECT 68 69 70 158 CONECT 69 159 CONECT 70 71 160 161 CONECT 71 72 162 163 CONECT 72 73 164 165 CONECT 73 74 74 75 CONECT 75 166 END SMILES for HMDB0279591 (PIP(LTE4/20:1(11Z)))CCCCCCCC\C=C/CCCCCCCCCC(=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]1OP(O)(O)=O INCHI for HMDB0279591 (PIP(LTE4/20:1(11Z)))InChI=1S/C52H91NO19P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-45(57)70-40(38-69-74(66,67)72-51-49(61)47(59)46(58)48(60)50(51)71-73(63,64)65)37-68-52(62)41(53)39-75-43(42(54)33-32-35-44(55)56)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,17-18,22,24,26,28,30,34,40-43,46-51,54,58-61H,3-11,13,15-16,19-21,23,25,27,29,31-33,35-39,53H2,1-2H3,(H,55,56)(H,66,67)(H2,63,64,65)/b14-12-,18-17-,24-22-,28-26+,34-30+/t40-,41+,42+,43-,46+,47+,48-,49-,50-,51+/m1/s1 3D Structure for HMDB0279591 (PIP(LTE4/20:1(11Z))) | 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| Synonyms |
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| Chemical Formula | C52H91NO19P2S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1128.3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1127.538124884 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}-2-[(11Z)-icos-11-enoyloxy]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)-3-{[hydroxy([(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxy}-2-[(11Z)-icos-11-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC\C=C/CCCCCCCCCC(=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]1OP(O)(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H91NO19P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-45(57)70-40(38-69-74(66,67)72-51-49(61)47(59)46(58)48(60)50(51)71-73(63,64)65)37-68-52(62)41(53)39-75-43(42(54)33-32-35-44(55)56)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,17-18,22,24,26,28,30,34,40-43,46-51,54,58-61H,3-11,13,15-16,19-21,23,25,27,29,31-33,35-39,53H2,1-2H3,(H,55,56)(H,66,67)(H2,63,64,65)/b14-12-,18-17-,24-22-,28-26+,34-30+/t40-,41+,42+,43-,46+,47+,48-,49-,50-,51+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AKXPDYRHIUGUBC-MRAXMLOJSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
