Showing metabocard for PIP(20:1(11Z)/LTE4) (HMDB0279590)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-13 12:36:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:02:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0279590 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PIP(20:1(11Z)/LTE4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PIP(20:1(11Z)/LTE4) 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(20:1(11Z)/LTE4), in particular, consists of one chain of 11Z-eicosenoyl at the C-1 position and one chain of Leukotriene E4 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 HMDB0279590 (PIP(20:1(11Z)/LTE4))
Mrv1652309132114362D
75 75 0 0 1 0 999 V2000
14.6783 -0.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2586 -1.0320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0566 -0.8226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2742 -0.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6369 -1.4089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4349 -1.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4193 -2.2047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9997 -2.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7820 -3.5869 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.5778 -3.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9863 -3.3692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5644 -4.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7664 -4.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5488 -5.3878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7508 -5.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1705 -5.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3725 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1549 -6.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7921 -4.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9942 -4.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4138 -4.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6158 -4.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0355 -3.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2375 -4.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6572 -3.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2788 -3.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4809 -3.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2632 -4.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8436 -4.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6259 -5.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2063 -6.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9887 -6.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5690 -7.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3514 -8.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9317 -8.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7141 -9.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1291 -5.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9271 -5.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1448 -4.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5075 -6.3511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2898 -7.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3054 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8858 -6.7281 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19.6838 -6.5187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2641 -7.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0621 -6.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6425 -7.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4404 -7.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0208 -7.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8188 -7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0364 -6.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8344 -6.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0520 -5.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4716 -5.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6893 -4.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1089 -3.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3266 -3.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7462 -2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9014 -5.7229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3211 -5.1365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6994 -5.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9170 -4.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7150 -4.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9326 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3523 -3.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7306 -3.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6213 -2.4141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4037 -3.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6057 -3.4193 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.3963 -2.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8151 -4.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8078 -3.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0410 -1.8278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2430 -2.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 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 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
14 38 1 6 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
45 44 1 1 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 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 1 0 0 0 0
45 60 1 0 0 0 0
60 61 1 1 0 0 0
60 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 2 0 0 0 0
65 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 HMDB0279590 (PIP(20:1(11Z)/LTE4))HMDB0279590
RDKit 3D
PIP(20:1(11Z)/LTE4)
166166 0 0 0 0 0 0 0 0999 V2000
9.5365 -3.9179 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1755 -3.7369 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1621 -2.6265 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 -2.4817 -2.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8250 -1.3710 -2.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5610 -1.6194 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4324 -1.7217 -2.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2580 -1.6118 -4.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -2.8977 -4.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 -2.9799 -5.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 -1.8055 -5.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5144 -1.8788 -6.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2209 -0.6592 -6.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3953 -0.6216 -7.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 0.7259 -7.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1417 1.6324 -8.6484 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 2.0728 -8.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 3.1590 -7.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2343 3.3080 -7.1065 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 3.1821 -6.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0641 3.5712 -5.8258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7988 2.7929 -4.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2852 2.8189 -3.5476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2199 3.5747 -2.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 3.6851 -1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 4.3085 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 4.8042 -1.9411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9490 4.4263 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 3.7118 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0327 2.2256 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3764 1.5610 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 1.9181 2.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2271 1.2709 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9993 1.4923 4.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 1.0671 5.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 1.6487 6.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9687 1.2756 7.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 0.6017 7.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0917 0.1335 6.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 0.6128 6.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 0.4087 8.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 1.0306 9.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9241 2.5435 9.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 3.1365 10.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 4.6477 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8251 5.2494 10.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 1.4271 -2.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 0.6605 -3.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 -0.8541 -3.0152 P 0 0 0 0 0 5 0 0 0 0 0 0
-1.6158 -1.8612 -3.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 -1.4381 -2.6768 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7533 -0.9093 -1.5325 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6282 -2.1960 -1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8836 -2.2969 0.2594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3240 -1.6081 0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 -3.7226 0.6110 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0008 -3.9686 1.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 -4.7079 -0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5431 -5.0616 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7386 -4.3743 -0.6214 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5889 -4.8622 0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9578 -2.8784 -0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4878 -2.4118 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0752 -1.9039 0.2552 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.6673 -2.1289 -1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2268 -0.2708 0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0712 -2.7754 1.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4410 0.5079 -7.8595 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4772 -0.1920 -9.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 -0.1274 -6.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 0.6869 -5.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5634 -0.0082 -4.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7402 0.8022 -3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0676 1.8320 -3.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6733 0.4248 -2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9951 -3.2137 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4068 -4.9680 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6186 -3.6685 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7161 -4.6939 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0787 -3.5599 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2460 -2.8128 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6007 -1.6745 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7324 -2.2046 -3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4301 -3.4400 -3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2761 -0.4123 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7381 -1.1726 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 -1.7156 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 -1.9108 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2275 -1.4604 -4.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 -0.7611 -4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2005 -3.8132 -4.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1260 -3.9473 -5.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 -0.8341 -5.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 -2.8614 -6.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 0.2843 -6.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8318 -1.5461 -7.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0978 1.2104 -6.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9794 2.4550 -9.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 1.1775 -8.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 4.1224 -7.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4173 4.0825 -6.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 3.5059 -8.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 3.2661 -3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4164 4.5920 -3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 3.0105 -2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0277 4.1710 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 5.5135 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 4.0839 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3995 4.0037 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 1.9070 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 1.8655 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 1.8310 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2149 0.4747 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 1.6888 3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0956 3.0341 2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8897 1.6400 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 0.1686 2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1040 2.6505 4.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1112 1.2326 4.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 -0.0821 5.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 1.3024 6.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4759 1.3513 5.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4482 2.7681 6.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 1.5676 8.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 0.3432 8.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -1.0204 7.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 0.0703 5.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5671 1.7091 6.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 0.1216 6.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 0.7668 7.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 -0.7039 8.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9407 0.8351 10.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 0.6399 10.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 2.8395 8.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8749 2.9535 8.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 2.8706 11.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5793 2.7852 10.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7188 5.0138 9.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 5.0138 11.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0541 4.9975 9.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 6.3495 10.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 4.9663 10.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0642 0.8756 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 1.4729 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 -2.4098 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0514 -2.8447 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 -1.8560 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9211 -2.0576 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 -3.9745 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 -3.9152 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -5.6699 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 -5.3422 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 -4.9170 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 -5.5833 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6871 -2.7230 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1891 -0.1309 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9867 -2.4339 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9074 1.5295 -8.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -0.7400 -9.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0551 -1.1542 -6.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4006 -0.2679 -7.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 0.8302 -5.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 1.6992 -5.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2111 -1.0152 -4.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5454 -0.0947 -5.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5296 0.7192 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
23 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
49 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
64 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
62 53 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 6
19101 1 0
19102 1 0
23103 1 6
24104 1 0
24105 1 0
28106 1 0
28107 1 0
29108 1 0
29109 1 0
30110 1 0
30111 1 0
31112 1 0
31113 1 0
32114 1 0
32115 1 0
33116 1 0
33117 1 0
34118 1 0
34119 1 0
35120 1 0
35121 1 0
36122 1 0
36123 1 0
37124 1 0
38125 1 0
39126 1 0
39127 1 0
40128 1 0
40129 1 0
41130 1 0
41131 1 0
42132 1 0
42133 1 0
43134 1 0
43135 1 0
44136 1 0
44137 1 0
45138 1 0
45139 1 0
46140 1 0
46141 1 0
46142 1 0
47143 1 0
47144 1 0
51145 1 0
53146 1 6
54147 1 1
55148 1 0
56149 1 1
57150 1 0
58151 1 1
59152 1 0
60153 1 6
61154 1 0
62155 1 6
66156 1 0
67157 1 0
68158 1 6
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 HMDB0279590 (PIP(20:1(11Z)/LTE4))
Mrv1652309132114362D
75 75 0 0 1 0 999 V2000
14.6783 -0.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2586 -1.0320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0566 -0.8226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2742 -0.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6369 -1.4089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4349 -1.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4193 -2.2047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9997 -2.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7820 -3.5869 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.5778 -3.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9863 -3.3692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5644 -4.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7664 -4.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5488 -5.3878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7508 -5.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1705 -5.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3725 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1549 -6.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7921 -4.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9942 -4.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4138 -4.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6158 -4.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0355 -3.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2375 -4.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6572 -3.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2788 -3.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4809 -3.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2632 -4.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8436 -4.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6259 -5.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2063 -6.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9887 -6.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5690 -7.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3514 -8.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9317 -8.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7141 -9.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1291 -5.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9271 -5.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1448 -4.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5075 -6.3511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2898 -7.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3054 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8858 -6.7281 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19.6838 -6.5187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2641 -7.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0621 -6.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6425 -7.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4404 -7.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0208 -7.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8188 -7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0364 -6.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8344 -6.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0520 -5.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4716 -5.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6893 -4.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1089 -3.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3266 -3.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7462 -2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9014 -5.7229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3211 -5.1365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6994 -5.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9170 -4.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7150 -4.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9326 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3523 -3.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7306 -3.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6213 -2.4141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4037 -3.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6057 -3.4193 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.3963 -2.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8151 -4.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8078 -3.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0410 -1.8278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2430 -2.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 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 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
14 38 1 6 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
45 44 1 1 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 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 1 0 0 0 0
45 60 1 0 0 0 0
60 61 1 1 0 0 0
60 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 2 0 0 0 0
65 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>
HMDB0279590
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(O)(O)=O)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C52H91NO19P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-45(57)68-37-40(38-69-74(66,67)72-51-49(61)47(59)46(58)48(60)50(51)71-73(63,64)65)70-52(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>
ICLWYBMXZKQJHX-MRAXMLOJSA-N
> <FORMULA>
C52H91NO19P2S
> <MOLECULAR_WEIGHT>
1128.3
> <EXACT_MASS>
1127.538124884
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
123.17555170750964
> <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)-1-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}-3-[(11Z)-icos-11-enoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
3.65
> <JCHEM_LOGP>
7.109838781482626
> <ALOGPS_LOGS>
-5.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.8853377199520804
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9029386104012449
> <JCHEM_PKA_STRONGEST_BASIC>
7.0669112899174555
> <JCHEM_POLAR_SURFACE_AREA>
339.59000000000003
> <JCHEM_REFRACTIVITY>
291.4974
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.97e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[hydroxy([(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxy}-3-[(11Z)-icos-11-enoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0279590 (PIP(20:1(11Z)/LTE4))HMDB0279590
RDKit 3D
PIP(20:1(11Z)/LTE4)
166166 0 0 0 0 0 0 0 0999 V2000
9.5365 -3.9179 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1755 -3.7369 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1621 -2.6265 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 -2.4817 -2.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8250 -1.3710 -2.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5610 -1.6194 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4324 -1.7217 -2.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2580 -1.6118 -4.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -2.8977 -4.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 -2.9799 -5.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 -1.8055 -5.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5144 -1.8788 -6.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2209 -0.6592 -6.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3953 -0.6216 -7.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 0.7259 -7.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1417 1.6324 -8.6484 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 2.0728 -8.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 3.1590 -7.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2343 3.3080 -7.1065 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 3.1821 -6.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0641 3.5712 -5.8258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7988 2.7929 -4.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2852 2.8189 -3.5476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2199 3.5747 -2.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 3.6851 -1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 4.3085 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 4.8042 -1.9411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9490 4.4263 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 3.7118 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0327 2.2256 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3764 1.5610 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 1.9181 2.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2271 1.2709 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9993 1.4923 4.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 1.0671 5.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 1.6487 6.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9687 1.2756 7.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 0.6017 7.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0917 0.1335 6.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 0.6128 6.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 0.4087 8.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 1.0306 9.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9241 2.5435 9.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 3.1365 10.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 4.6477 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8251 5.2494 10.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 1.4271 -2.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 0.6605 -3.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 -0.8541 -3.0152 P 0 0 0 0 0 5 0 0 0 0 0 0
-1.6158 -1.8612 -3.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 -1.4381 -2.6768 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7533 -0.9093 -1.5325 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6282 -2.1960 -1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8836 -2.2969 0.2594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3240 -1.6081 0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 -3.7226 0.6110 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0008 -3.9686 1.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 -4.7079 -0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5431 -5.0616 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7386 -4.3743 -0.6214 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5889 -4.8622 0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9578 -2.8784 -0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4878 -2.4118 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0752 -1.9039 0.2552 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.6673 -2.1289 -1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2268 -0.2708 0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0712 -2.7754 1.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4410 0.5079 -7.8595 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4772 -0.1920 -9.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 -0.1274 -6.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 0.6869 -5.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5634 -0.0082 -4.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7402 0.8022 -3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0676 1.8320 -3.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6733 0.4248 -2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9951 -3.2137 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4068 -4.9680 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6186 -3.6685 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7161 -4.6939 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0787 -3.5599 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2460 -2.8128 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6007 -1.6745 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7324 -2.2046 -3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4301 -3.4400 -3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2761 -0.4123 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7381 -1.1726 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 -1.7156 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 -1.9108 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2275 -1.4604 -4.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 -0.7611 -4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2005 -3.8132 -4.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1260 -3.9473 -5.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 -0.8341 -5.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 -2.8614 -6.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 0.2843 -6.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8318 -1.5461 -7.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0978 1.2104 -6.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9794 2.4550 -9.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 1.1775 -8.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 4.1224 -7.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4173 4.0825 -6.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 3.5059 -8.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 3.2661 -3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4164 4.5920 -3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 3.0105 -2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0277 4.1710 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 5.5135 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 4.0839 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3995 4.0037 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 1.9070 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 1.8655 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 1.8310 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2149 0.4747 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 1.6888 3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0956 3.0341 2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8897 1.6400 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 0.1686 2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1040 2.6505 4.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1112 1.2326 4.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 -0.0821 5.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 1.3024 6.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4759 1.3513 5.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4482 2.7681 6.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 1.5676 8.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 0.3432 8.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -1.0204 7.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 0.0703 5.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5671 1.7091 6.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 0.1216 6.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 0.7668 7.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 -0.7039 8.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9407 0.8351 10.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 0.6399 10.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 2.8395 8.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8749 2.9535 8.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 2.8706 11.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5793 2.7852 10.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7188 5.0138 9.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 5.0138 11.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0541 4.9975 9.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 6.3495 10.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 4.9663 10.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0642 0.8756 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 1.4729 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 -2.4098 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0514 -2.8447 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 -1.8560 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9211 -2.0576 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 -3.9745 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 -3.9152 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -5.6699 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 -5.3422 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 -4.9170 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 -5.5833 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6871 -2.7230 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1891 -0.1309 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9867 -2.4339 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9074 1.5295 -8.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -0.7400 -9.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0551 -1.1542 -6.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4006 -0.2679 -7.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 0.8302 -5.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 1.6992 -5.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2111 -1.0152 -4.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5454 -0.0947 -5.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5296 0.7192 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
23 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
49 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
64 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
62 53 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 6
19101 1 0
19102 1 0
23103 1 6
24104 1 0
24105 1 0
28106 1 0
28107 1 0
29108 1 0
29109 1 0
30110 1 0
30111 1 0
31112 1 0
31113 1 0
32114 1 0
32115 1 0
33116 1 0
33117 1 0
34118 1 0
34119 1 0
35120 1 0
35121 1 0
36122 1 0
36123 1 0
37124 1 0
38125 1 0
39126 1 0
39127 1 0
40128 1 0
40129 1 0
41130 1 0
41131 1 0
42132 1 0
42133 1 0
43134 1 0
43135 1 0
44136 1 0
44137 1 0
45138 1 0
45139 1 0
46140 1 0
46141 1 0
46142 1 0
47143 1 0
47144 1 0
51145 1 0
53146 1 6
54147 1 1
55148 1 0
56149 1 1
57150 1 0
58151 1 1
59152 1 0
60153 1 6
61154 1 0
62155 1 6
66156 1 0
67157 1 0
68158 1 6
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 HMDB0279590 (PIP(20:1(11Z)/LTE4))HEADER PROTEIN 13-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-SEP-21 0 HETATM 1 O UNK 0 27.399 -0.832 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 28.483 -1.926 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 29.972 -1.535 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 30.379 -0.050 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 31.056 -2.630 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 32.545 -2.239 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 30.649 -4.115 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 31.733 -5.210 0.000 0.00 0.00 O+0 HETATM 9 P UNK 0 31.326 -6.695 0.000 0.00 0.00 P+0 HETATM 10 O UNK 0 32.812 -7.102 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 29.841 -6.289 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 30.920 -8.181 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 29.431 -8.572 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 29.024 -10.057 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 27.535 -10.448 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 26.452 -9.354 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 24.962 -9.745 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 24.556 -11.230 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 23.879 -8.650 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 22.389 -9.041 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 21.306 -7.946 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.816 -8.337 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.733 -7.243 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.243 -7.634 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.160 -6.539 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.670 -6.930 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.587 -5.835 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 12.098 -6.226 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 11.691 -7.712 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.775 -8.806 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 12.368 -10.292 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 13.452 -11.386 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 13.045 -12.872 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 14.129 -13.966 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 13.723 -15.452 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 14.806 -16.546 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 14.400 -18.032 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 30.108 -11.152 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 31.597 -10.761 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 32.004 -9.275 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 32.681 -11.855 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 32.274 -13.341 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 34.170 -11.465 0.000 0.00 0.00 C+0 HETATM 44 S UNK 0 35.253 -12.559 0.000 0.00 0.00 S+0 HETATM 45 C UNK 0 36.743 -12.168 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 37.826 -13.263 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 39.316 -12.872 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 40.399 -13.966 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 41.889 -13.575 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 42.972 -14.670 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 44.462 -14.279 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 44.868 -12.794 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 46.357 -12.403 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 46.764 -10.917 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 45.680 -9.823 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 46.087 -8.337 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 45.003 -7.243 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 45.410 -5.757 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 44.326 -4.663 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 37.149 -10.683 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 36.066 -9.588 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 38.639 -10.292 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 39.045 -8.806 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 40.535 -8.415 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 40.941 -6.930 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 39.858 -5.835 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 42.430 -6.539 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 29.160 -4.506 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 28.754 -5.992 0.000 0.00 0.00 O+0 HETATM 70 P UNK 0 27.264 -6.383 0.000 0.00 0.00 P+0 HETATM 71 O UNK 0 26.873 -4.893 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 27.655 -7.872 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 25.774 -6.774 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 28.077 -3.412 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 26.587 -3.803 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 38 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 CONECT 38 14 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 60 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 CONECT 60 45 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 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 HMDB0279590 (PIP(20:1(11Z)/LTE4))COMPND HMDB0279590 HETATM 1 C1 UNL 1 9.536 -3.918 0.409 1.00 0.00 C HETATM 2 C2 UNL 1 9.176 -3.737 -1.027 1.00 0.00 C HETATM 3 C3 UNL 1 8.162 -2.627 -1.234 1.00 0.00 C HETATM 4 C4 UNL 1 7.843 -2.482 -2.704 1.00 0.00 C HETATM 5 C5 UNL 1 6.825 -1.371 -2.934 1.00 0.00 C HETATM 6 C6 UNL 1 5.561 -1.619 -2.253 1.00 0.00 C HETATM 7 C7 UNL 1 4.432 -1.722 -2.918 1.00 0.00 C HETATM 8 C8 UNL 1 4.258 -1.612 -4.374 1.00 0.00 C HETATM 9 C9 UNL 1 3.649 -2.898 -4.843 1.00 0.00 C HETATM 10 C10 UNL 1 2.492 -2.980 -5.449 1.00 0.00 C HETATM 11 C11 UNL 1 1.700 -1.806 -5.717 1.00 0.00 C HETATM 12 C12 UNL 1 0.514 -1.879 -6.340 1.00 0.00 C HETATM 13 C13 UNL 1 -0.221 -0.659 -6.575 1.00 0.00 C HETATM 14 C14 UNL 1 -1.395 -0.622 -7.188 1.00 0.00 C HETATM 15 C15 UNL 1 -2.033 0.726 -7.363 1.00 0.00 C HETATM 16 S1 UNL 1 -1.142 1.632 -8.648 1.00 0.00 S HETATM 17 C16 UNL 1 0.521 2.073 -8.265 1.00 0.00 C HETATM 18 C17 UNL 1 0.780 3.159 -7.303 1.00 0.00 C HETATM 19 N1 UNL 1 2.234 3.308 -7.106 1.00 0.00 N HETATM 20 C18 UNL 1 0.140 3.182 -6.001 1.00 0.00 C HETATM 21 O1 UNL 1 -1.064 3.571 -5.826 1.00 0.00 O HETATM 22 O2 UNL 1 0.799 2.793 -4.878 1.00 0.00 O HETATM 23 C19 UNL 1 0.285 2.819 -3.548 1.00 0.00 C HETATM 24 C20 UNL 1 1.220 3.575 -2.650 1.00 0.00 C HETATM 25 O3 UNL 1 0.705 3.685 -1.360 1.00 0.00 O HETATM 26 C21 UNL 1 -0.471 4.308 -0.991 1.00 0.00 C HETATM 27 O4 UNL 1 -1.153 4.804 -1.941 1.00 0.00 O HETATM 28 C22 UNL 1 -0.949 4.426 0.424 1.00 0.00 C HETATM 29 C23 UNL 1 -0.105 3.712 1.405 1.00 0.00 C HETATM 30 C24 UNL 1 -0.033 2.226 1.295 1.00 0.00 C HETATM 31 C25 UNL 1 -1.376 1.561 1.502 1.00 0.00 C HETATM 32 C26 UNL 1 -1.908 1.918 2.904 1.00 0.00 C HETATM 33 C27 UNL 1 -3.227 1.271 3.106 1.00 0.00 C HETATM 34 C28 UNL 1 -3.999 1.492 4.324 1.00 0.00 C HETATM 35 C29 UNL 1 -3.568 1.067 5.658 1.00 0.00 C HETATM 36 C30 UNL 1 -2.302 1.649 6.148 1.00 0.00 C HETATM 37 C31 UNL 1 -1.969 1.276 7.531 1.00 0.00 C HETATM 38 C32 UNL 1 -0.896 0.602 7.858 1.00 0.00 C HETATM 39 C33 UNL 1 0.092 0.133 6.915 1.00 0.00 C HETATM 40 C34 UNL 1 1.479 0.613 6.957 1.00 0.00 C HETATM 41 C35 UNL 1 2.345 0.409 8.119 1.00 0.00 C HETATM 42 C36 UNL 1 2.011 1.031 9.419 1.00 0.00 C HETATM 43 C37 UNL 1 1.924 2.544 9.332 1.00 0.00 C HETATM 44 C38 UNL 1 1.590 3.136 10.670 1.00 0.00 C HETATM 45 C39 UNL 1 1.508 4.648 10.604 1.00 0.00 C HETATM 46 C40 UNL 1 2.825 5.249 10.158 1.00 0.00 C HETATM 47 C41 UNL 1 0.100 1.427 -2.977 1.00 0.00 C HETATM 48 O5 UNL 1 -0.815 0.660 -3.689 1.00 0.00 O HETATM 49 P1 UNL 1 -0.917 -0.854 -3.015 1.00 0.00 P HETATM 50 O6 UNL 1 -1.616 -1.861 -3.910 1.00 0.00 O HETATM 51 O7 UNL 1 0.650 -1.438 -2.677 1.00 0.00 O HETATM 52 O8 UNL 1 -1.753 -0.909 -1.532 1.00 0.00 O HETATM 53 C42 UNL 1 -1.628 -2.196 -1.061 1.00 0.00 C HETATM 54 C43 UNL 1 -0.884 -2.297 0.259 1.00 0.00 C HETATM 55 O9 UNL 1 0.324 -1.608 0.214 1.00 0.00 O HETATM 56 C44 UNL 1 -0.631 -3.723 0.611 1.00 0.00 C HETATM 57 O10 UNL 1 -1.001 -3.969 1.951 1.00 0.00 O HETATM 58 C45 UNL 1 -1.317 -4.708 -0.273 1.00 0.00 C HETATM 59 O11 UNL 1 -0.543 -5.062 -1.392 1.00 0.00 O HETATM 60 C46 UNL 1 -2.739 -4.374 -0.621 1.00 0.00 C HETATM 61 O12 UNL 1 -3.589 -4.862 0.361 1.00 0.00 O HETATM 62 C47 UNL 1 -2.958 -2.878 -0.837 1.00 0.00 C HETATM 63 O13 UNL 1 -3.488 -2.412 0.360 1.00 0.00 O HETATM 64 P2 UNL 1 -5.075 -1.904 0.255 1.00 0.00 P HETATM 65 O14 UNL 1 -5.667 -2.129 -1.116 1.00 0.00 O HETATM 66 O15 UNL 1 -5.227 -0.271 0.633 1.00 0.00 O HETATM 67 O16 UNL 1 -6.071 -2.775 1.337 1.00 0.00 O HETATM 68 C48 UNL 1 -3.441 0.508 -7.859 1.00 0.00 C HETATM 69 O17 UNL 1 -3.477 -0.192 -9.067 1.00 0.00 O HETATM 70 C49 UNL 1 -4.376 -0.127 -6.879 1.00 0.00 C HETATM 71 C50 UNL 1 -4.550 0.687 -5.627 1.00 0.00 C HETATM 72 C51 UNL 1 -5.563 -0.008 -4.710 1.00 0.00 C HETATM 73 C52 UNL 1 -5.740 0.802 -3.481 1.00 0.00 C HETATM 74 O18 UNL 1 -5.068 1.832 -3.282 1.00 0.00 O HETATM 75 O19 UNL 1 -6.673 0.425 -2.513 1.00 0.00 O HETATM 76 H1 UNL 1 8.995 -3.214 1.084 1.00 0.00 H HETATM 77 H2 UNL 1 9.407 -4.968 0.706 1.00 0.00 H HETATM 78 H3 UNL 1 10.619 -3.668 0.554 1.00 0.00 H HETATM 79 H4 UNL 1 8.716 -4.694 -1.399 1.00 0.00 H HETATM 80 H5 UNL 1 10.079 -3.560 -1.623 1.00 0.00 H HETATM 81 H6 UNL 1 7.246 -2.813 -0.658 1.00 0.00 H HETATM 82 H7 UNL 1 8.601 -1.675 -0.861 1.00 0.00 H HETATM 83 H8 UNL 1 8.732 -2.205 -3.269 1.00 0.00 H HETATM 84 H9 UNL 1 7.430 -3.440 -3.078 1.00 0.00 H HETATM 85 H10 UNL 1 7.276 -0.412 -2.493 1.00 0.00 H HETATM 86 H11 UNL 1 6.738 -1.173 -3.997 1.00 0.00 H HETATM 87 H12 UNL 1 5.599 -1.716 -1.158 1.00 0.00 H HETATM 88 H13 UNL 1 3.535 -1.911 -2.313 1.00 0.00 H HETATM 89 H14 UNL 1 5.227 -1.460 -4.937 1.00 0.00 H HETATM 90 H15 UNL 1 3.645 -0.761 -4.671 1.00 0.00 H HETATM 91 H16 UNL 1 4.201 -3.813 -4.668 1.00 0.00 H HETATM 92 H17 UNL 1 2.126 -3.947 -5.754 1.00 0.00 H HETATM 93 H18 UNL 1 2.032 -0.834 -5.427 1.00 0.00 H HETATM 94 H19 UNL 1 0.181 -2.861 -6.632 1.00 0.00 H HETATM 95 H20 UNL 1 0.191 0.284 -6.221 1.00 0.00 H HETATM 96 H21 UNL 1 -1.832 -1.546 -7.527 1.00 0.00 H HETATM 97 H22 UNL 1 -2.098 1.210 -6.400 1.00 0.00 H HETATM 98 H23 UNL 1 0.979 2.455 -9.260 1.00 0.00 H HETATM 99 H24 UNL 1 1.204 1.177 -8.090 1.00 0.00 H HETATM 100 H25 UNL 1 0.498 4.122 -7.838 1.00 0.00 H HETATM 101 H26 UNL 1 2.417 4.083 -6.417 1.00 0.00 H HETATM 102 H27 UNL 1 2.693 3.506 -8.028 1.00 0.00 H HETATM 103 H28 UNL 1 -0.718 3.266 -3.625 1.00 0.00 H HETATM 104 H29 UNL 1 1.416 4.592 -3.079 1.00 0.00 H HETATM 105 H30 UNL 1 2.194 3.011 -2.615 1.00 0.00 H HETATM 106 H31 UNL 1 -2.028 4.171 0.507 1.00 0.00 H HETATM 107 H32 UNL 1 -0.900 5.514 0.662 1.00 0.00 H HETATM 108 H33 UNL 1 0.951 4.084 1.269 1.00 0.00 H HETATM 109 H34 UNL 1 -0.399 4.004 2.431 1.00 0.00 H HETATM 110 H35 UNL 1 0.357 1.907 0.313 1.00 0.00 H HETATM 111 H36 UNL 1 0.657 1.866 2.077 1.00 0.00 H HETATM 112 H37 UNL 1 -2.130 1.831 0.785 1.00 0.00 H HETATM 113 H38 UNL 1 -1.215 0.475 1.498 1.00 0.00 H HETATM 114 H39 UNL 1 -1.092 1.689 3.564 1.00 0.00 H HETATM 115 H40 UNL 1 -2.096 3.034 2.957 1.00 0.00 H HETATM 116 H41 UNL 1 -3.890 1.640 2.240 1.00 0.00 H HETATM 117 H42 UNL 1 -3.136 0.169 2.836 1.00 0.00 H HETATM 118 H43 UNL 1 -4.104 2.650 4.405 1.00 0.00 H HETATM 119 H44 UNL 1 -5.111 1.233 4.156 1.00 0.00 H HETATM 120 H45 UNL 1 -3.473 -0.082 5.696 1.00 0.00 H HETATM 121 H46 UNL 1 -4.436 1.302 6.367 1.00 0.00 H HETATM 122 H47 UNL 1 -1.476 1.351 5.521 1.00 0.00 H HETATM 123 H48 UNL 1 -2.448 2.768 6.162 1.00 0.00 H HETATM 124 H49 UNL 1 -2.642 1.568 8.357 1.00 0.00 H HETATM 125 H50 UNL 1 -0.735 0.343 8.945 1.00 0.00 H HETATM 126 H51 UNL 1 0.200 -1.020 7.138 1.00 0.00 H HETATM 127 H52 UNL 1 -0.218 0.070 5.845 1.00 0.00 H HETATM 128 H53 UNL 1 1.567 1.709 6.672 1.00 0.00 H HETATM 129 H54 UNL 1 2.006 0.122 6.069 1.00 0.00 H HETATM 130 H55 UNL 1 3.378 0.767 7.847 1.00 0.00 H HETATM 131 H56 UNL 1 2.458 -0.704 8.265 1.00 0.00 H HETATM 132 H57 UNL 1 2.941 0.835 10.081 1.00 0.00 H HETATM 133 H58 UNL 1 1.190 0.640 10.000 1.00 0.00 H HETATM 134 H59 UNL 1 1.124 2.840 8.618 1.00 0.00 H HETATM 135 H60 UNL 1 2.875 2.954 8.912 1.00 0.00 H HETATM 136 H61 UNL 1 2.315 2.871 11.451 1.00 0.00 H HETATM 137 H62 UNL 1 0.579 2.785 10.974 1.00 0.00 H HETATM 138 H63 UNL 1 0.719 5.014 9.945 1.00 0.00 H HETATM 139 H64 UNL 1 1.306 5.014 11.626 1.00 0.00 H HETATM 140 H65 UNL 1 3.054 4.998 9.119 1.00 0.00 H HETATM 141 H66 UNL 1 2.707 6.350 10.226 1.00 0.00 H HETATM 142 H67 UNL 1 3.631 4.966 10.867 1.00 0.00 H HETATM 143 H68 UNL 1 1.064 0.876 -2.946 1.00 0.00 H HETATM 144 H69 UNL 1 -0.277 1.473 -1.938 1.00 0.00 H HETATM 145 H70 UNL 1 0.701 -2.410 -2.749 1.00 0.00 H HETATM 146 H71 UNL 1 -1.051 -2.845 -1.787 1.00 0.00 H HETATM 147 H72 UNL 1 -1.572 -1.856 1.036 1.00 0.00 H HETATM 148 H73 UNL 1 0.921 -2.058 0.888 1.00 0.00 H HETATM 149 H74 UNL 1 0.464 -3.975 0.573 1.00 0.00 H HETATM 150 H75 UNL 1 -0.234 -3.915 2.547 1.00 0.00 H HETATM 151 H76 UNL 1 -1.376 -5.670 0.319 1.00 0.00 H HETATM 152 H77 UNL 1 -1.163 -5.342 -2.116 1.00 0.00 H HETATM 153 H78 UNL 1 -2.989 -4.917 -1.564 1.00 0.00 H HETATM 154 H79 UNL 1 -3.157 -5.583 0.910 1.00 0.00 H HETATM 155 H80 UNL 1 -3.687 -2.723 -1.638 1.00 0.00 H HETATM 156 H81 UNL 1 -6.189 -0.131 0.894 1.00 0.00 H HETATM 157 H82 UNL 1 -5.987 -2.434 2.257 1.00 0.00 H HETATM 158 H83 UNL 1 -3.907 1.529 -8.107 1.00 0.00 H HETATM 159 H84 UNL 1 -4.296 -0.740 -9.134 1.00 0.00 H HETATM 160 H85 UNL 1 -4.055 -1.154 -6.581 1.00 0.00 H HETATM 161 H86 UNL 1 -5.401 -0.268 -7.311 1.00 0.00 H HETATM 162 H87 UNL 1 -3.590 0.830 -5.106 1.00 0.00 H HETATM 163 H88 UNL 1 -4.951 1.699 -5.824 1.00 0.00 H HETATM 164 H89 UNL 1 -5.211 -1.015 -4.457 1.00 0.00 H HETATM 165 H90 UNL 1 -6.545 -0.095 -5.205 1.00 0.00 H HETATM 166 H91 UNL 1 -6.530 0.719 -1.576 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 47 103 CONECT 24 25 104 105 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 106 107 CONECT 29 30 108 109 CONECT 30 31 110 111 CONECT 31 32 112 113 CONECT 32 33 114 115 CONECT 33 34 116 117 CONECT 34 35 118 119 CONECT 35 36 120 121 CONECT 36 37 122 123 CONECT 37 38 38 124 CONECT 38 39 125 CONECT 39 40 126 127 CONECT 40 41 128 129 CONECT 41 42 130 131 CONECT 42 43 132 133 CONECT 43 44 134 135 CONECT 44 45 136 137 CONECT 45 46 138 139 CONECT 46 140 141 142 CONECT 47 48 143 144 CONECT 48 49 CONECT 49 50 50 51 52 CONECT 51 145 CONECT 52 53 CONECT 53 54 62 146 CONECT 54 55 56 147 CONECT 55 148 CONECT 56 57 58 149 CONECT 57 150 CONECT 58 59 60 151 CONECT 59 152 CONECT 60 61 62 153 CONECT 61 154 CONECT 62 63 155 CONECT 63 64 CONECT 64 65 65 66 67 CONECT 66 156 CONECT 67 157 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 HMDB0279590 (PIP(20:1(11Z)/LTE4))CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(O)(O)=O)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O INCHI for HMDB0279590 (PIP(20:1(11Z)/LTE4))InChI=1S/C52H91NO19P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-45(57)68-37-40(38-69-74(66,67)72-51-49(61)47(59)46(58)48(60)50(51)71-73(63,64)65)70-52(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 HMDB0279590 (PIP(20:1(11Z)/LTE4)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)-1-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}-3-[(11Z)-icos-11-enoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[hydroxy([(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxy}-3-[(11Z)-icos-11-enoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(O)(O)=O)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H91NO19P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-45(57)68-37-40(38-69-74(66,67)72-51-49(61)47(59)46(58)48(60)50(51)71-73(63,64)65)70-52(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 | ICLWYBMXZKQJHX-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
