Showing metabocard for PGP(i-24:0/LTE4) (HMDB0275960)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-13 04:39:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:00:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0275960 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PGP(i-24:0/LTE4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PGP(i-24:0/LTE4) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphoglycerophosphates belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphoglycerophosphates can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PGP(i-24:0/LTE4), in particular, consists of one chain of one 22-methyltricosanoyl at the C-1 position and one chain of Leukotriene E4 at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PGP backbone, mainely through the action of LOX (PMID: 33329396 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0275960 (PGP(i-24:0/LTE4))
Mrv1652309132106402D
73 72 0 0 1 0 999 V2000
19.6237 -22.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7601 -21.4924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1237 -20.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2601 -20.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0329 -19.8651 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.3216 -20.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7442 -19.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8057 -19.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5330 -21.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1694 -21.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0330 -22.5423 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.8467 -22.6787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2194 -22.4059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8966 -23.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1238 -23.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9874 -24.4583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2146 -24.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5781 -24.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8053 -24.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6689 -25.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1689 -23.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3960 -24.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7596 -23.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9868 -24.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3503 -23.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5775 -23.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9410 -23.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1682 -23.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5317 -23.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7589 -23.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1225 -22.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3496 -23.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7132 -22.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9403 -22.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3039 -22.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 -22.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8946 -22.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 -22.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 -21.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -22.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -21.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3032 -21.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2124 -20.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6239 -24.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3967 -24.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5331 -23.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0332 -25.2195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.8968 -26.0331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.8060 -24.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4424 -25.4557 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24.2153 -25.1670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.8517 -25.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6246 -25.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2610 -25.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0338 -25.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6703 -26.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4431 -25.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5795 -25.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3523 -24.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4887 -23.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8523 -23.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9886 -22.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3522 -22.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4886 -21.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8521 -20.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3517 -24.3533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.7152 -23.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1245 -24.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2609 -23.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0337 -22.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1701 -22.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5336 -21.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9429 -21.8599 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 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
2 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 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 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 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 1 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
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
16 44 1 6 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
51 50 1 1 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 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
51 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
M END
3D MOL for HMDB0275960 (PGP(i-24:0/LTE4))HMDB0275960
RDKit 3D
PGP(i-24:0/LTE4)
170169 0 0 0 0 0 0 0 0999 V2000
4.8932 0.3661 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7770 1.3874 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 0.9798 2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -0.3928 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8195 -0.9004 3.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 -0.9559 4.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4453 -0.3230 5.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 0.5161 5.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 1.8998 5.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 2.9610 5.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 2.8736 4.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2044 3.9506 3.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6366 3.8050 2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0206 4.8188 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8719 4.5724 0.2587 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9076 3.7733 -1.0591 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2020 4.9641 -1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 4.3299 -2.7601 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9484 5.4259 -3.3431 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 3.3858 -3.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 3.7489 -4.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 2.0328 -3.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 0.9992 -4.2479 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6072 0.0830 -3.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 -0.6056 -2.4164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 -1.6674 -2.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1338 -2.2143 -3.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5808 -2.2039 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 -3.4814 -1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0394 -3.9326 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -5.2258 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 -5.6348 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 -5.7954 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6389 -6.7881 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0290 -6.7916 3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8482 -7.7225 3.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2463 -7.3068 2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 -5.8758 2.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 -5.5032 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 -4.0273 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 -3.7288 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7220 -2.3688 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3511 -1.6701 1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 -1.2705 3.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1002 -0.6173 4.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 -1.2773 5.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3705 -1.7947 4.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4291 -0.9179 4.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2219 -0.1500 2.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6572 -1.8233 3.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 0.3524 -5.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 1.3272 -5.8429 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1879 0.6027 -6.6660 P 0 0 0 0 0 5 0 0 0 0 0 0
2.7717 -0.6784 -7.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8481 1.6874 -7.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3758 0.1805 -5.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 1.2729 -4.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7820 0.8593 -3.7528 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9322 0.4155 -4.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 1.8916 -2.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6956 3.0325 -3.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9887 4.1337 -1.9749 P 0 0 0 0 0 5 0 0 0 0 0 0
7.8209 5.2798 -2.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8973 3.4120 -0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 4.7461 -1.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 3.8804 0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8646 4.7180 1.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0746 3.8753 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3831 3.2078 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 1.7811 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6412 0.9260 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2770 0.4622 -1.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2979 0.6261 -0.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8520 0.8808 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6767 -0.3054 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1035 -0.2141 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 1.3186 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 2.3770 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3234 1.7393 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 0.9838 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 -1.1149 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7140 -0.3675 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8696 -0.3920 3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 -1.9759 2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 -1.5932 4.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1487 -0.3975 6.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 0.4221 4.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8395 0.1425 6.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 1.9993 6.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 3.9359 5.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 1.9490 3.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5396 4.9103 3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 2.8158 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 5.8079 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 5.5920 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 5.7378 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7779 5.4507 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 3.8193 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3330 5.9764 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 5.0846 -3.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.4916 -5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 0.6547 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2162 -0.6457 -4.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3357 -1.4375 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9067 -2.3409 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 -3.3170 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 -4.2510 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6623 -3.1314 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2213 -4.1220 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 -5.1132 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 -6.0326 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1128 -6.5584 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2891 -4.8354 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4061 -4.8014 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4993 -6.1602 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 -7.7773 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8557 -6.5438 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 -7.1867 3.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8067 -5.7704 3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1723 -8.7292 3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4566 -7.7400 4.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 -7.9507 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 -7.4707 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1846 -5.1775 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 -5.7907 3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6023 -6.1565 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 -5.6473 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 -3.3616 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 -4.0708 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 -4.0064 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0205 -4.4911 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4388 -2.3903 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8693 -1.7358 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7796 -0.6948 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2153 -2.3042 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 -1.9590 3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 -0.4102 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4266 0.4150 3.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 -0.2890 4.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2781 -0.5455 5.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5172 -2.0933 5.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8425 -2.1743 5.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4053 -2.7578 4.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8051 -0.2224 4.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1017 -0.8347 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5429 0.6953 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2379 0.3274 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3387 -2.5011 3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5409 -1.2329 3.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7826 -2.4857 4.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 0.0817 -4.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 -0.4580 -5.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 1.3673 -8.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2048 2.0481 -5.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 1.7188 -4.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3708 -0.0340 -3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6459 0.3499 -3.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1029 2.1719 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7196 1.4466 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5834 3.7462 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 4.1299 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0502 2.8734 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9640 4.3058 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3365 4.9395 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 3.4406 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9081 3.8114 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0554 3.3013 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3022 1.3740 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 1.7006 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5720 1.3132 -0.8358 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 1 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
46 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
23 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
53 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
62 65 1 0
15 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 0
7 86 1 0
8 87 1 0
8 88 1 0
9 89 1 0
10 90 1 0
11 91 1 0
12 92 1 0
13 93 1 0
14 94 1 0
15 95 1 6
17 96 1 0
17 97 1 0
18 98 1 1
19 99 1 0
19100 1 0
23101 1 6
24102 1 0
24103 1 0
28104 1 0
28105 1 0
29106 1 0
29107 1 0
30108 1 0
30109 1 0
31110 1 0
31111 1 0
32112 1 0
32113 1 0
33114 1 0
33115 1 0
34116 1 0
34117 1 0
35118 1 0
35119 1 0
36120 1 0
36121 1 0
37122 1 0
37123 1 0
38124 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
47142 1 0
47143 1 0
48144 1 0
49145 1 0
49146 1 0
49147 1 0
50148 1 0
50149 1 0
50150 1 0
51151 1 0
51152 1 0
55153 1 0
57154 1 0
57155 1 0
58156 1 1
59157 1 0
60158 1 0
60159 1 0
64160 1 0
65161 1 0
66162 1 1
67163 1 0
68164 1 0
68165 1 0
69166 1 0
69167 1 0
70168 1 0
70169 1 0
73170 1 0
M END
3D SDF for HMDB0275960 (PGP(i-24:0/LTE4))
Mrv1652309132106402D
73 72 0 0 1 0 999 V2000
19.6237 -22.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7601 -21.4924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1237 -20.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2601 -20.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0329 -19.8651 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.3216 -20.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7442 -19.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8057 -19.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5330 -21.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1694 -21.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0330 -22.5423 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.8467 -22.6787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2194 -22.4059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8966 -23.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1238 -23.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9874 -24.4583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2146 -24.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5781 -24.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8053 -24.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6689 -25.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1689 -23.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3960 -24.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7596 -23.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9868 -24.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3503 -23.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5775 -23.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9410 -23.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1682 -23.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5317 -23.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7589 -23.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1225 -22.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3496 -23.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7132 -22.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9403 -22.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3039 -22.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 -22.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8946 -22.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 -22.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 -21.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -22.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -21.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3032 -21.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2124 -20.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6239 -24.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3967 -24.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5331 -23.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0332 -25.2195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.8968 -26.0331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.8060 -24.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4424 -25.4557 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24.2153 -25.1670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.8517 -25.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6246 -25.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2610 -25.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0338 -25.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6703 -26.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4431 -25.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5795 -25.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3523 -24.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4887 -23.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8523 -23.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9886 -22.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3522 -22.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4886 -21.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8521 -20.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3517 -24.3533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.7152 -23.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1245 -24.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2609 -23.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0337 -22.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1701 -22.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5336 -21.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9429 -21.8599 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 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
2 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 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 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 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 1 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
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
16 44 1 6 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
51 50 1 1 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 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
51 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0275960
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)[C@@H](O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C53H97NO16P2S/c1-4-5-6-7-8-9-10-20-23-26-29-32-37-50(49(56)36-34-38-51(57)58)73-44-48(54)53(60)70-47(43-69-72(64,65)68-41-46(55)40-67-71(61,62)63)42-66-52(59)39-33-30-27-24-21-18-16-14-12-11-13-15-17-19-22-25-28-31-35-45(2)3/h8-9,20,23,26,29,32,37,45-50,55-56H,4-7,10-19,21-22,24-25,27-28,30-31,33-36,38-44,54H2,1-3H3,(H,57,58)(H,64,65)(H2,61,62,63)/b9-8-,23-20-,29-26+,37-32+/t46-,47+,48-,49-,50+/m0/s1
> <INCHI_KEY>
GJBXLDCAIYZGLN-UDJUOZAJSA-N
> <FORMULA>
C53H97NO16P2S
> <MOLECULAR_WEIGHT>
1098.36
> <EXACT_MASS>
1097.600331217
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
123.73966026702388
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-3-[(22-methyltricosanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
4.46
> <JCHEM_LOGP>
10.98733039478052
> <ALOGPS_LOGS>
-6.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.0375477798943336
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3541852811004
> <JCHEM_PKA_STRONGEST_BASIC>
7.148581980613933
> <JCHEM_POLAR_SURFACE_AREA>
278.9
> <JCHEM_REFRACTIVITY>
293.47350000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.28e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[hydroxy((2S)-2-hydroxy-3-(phosphonooxy)propoxy)phosphoryl]oxy}-3-[(22-methyltricosanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0275960 (PGP(i-24:0/LTE4))HMDB0275960
RDKit 3D
PGP(i-24:0/LTE4)
170169 0 0 0 0 0 0 0 0999 V2000
4.8932 0.3661 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7770 1.3874 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 0.9798 2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -0.3928 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8195 -0.9004 3.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 -0.9559 4.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4453 -0.3230 5.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 0.5161 5.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 1.8998 5.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 2.9610 5.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 2.8736 4.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2044 3.9506 3.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6366 3.8050 2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0206 4.8188 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8719 4.5724 0.2587 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9076 3.7733 -1.0591 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2020 4.9641 -1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 4.3299 -2.7601 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9484 5.4259 -3.3431 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 3.3858 -3.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 3.7489 -4.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 2.0328 -3.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 0.9992 -4.2479 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6072 0.0830 -3.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 -0.6056 -2.4164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 -1.6674 -2.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1338 -2.2143 -3.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5808 -2.2039 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 -3.4814 -1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0394 -3.9326 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -5.2258 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 -5.6348 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 -5.7954 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6389 -6.7881 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0290 -6.7916 3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8482 -7.7225 3.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2463 -7.3068 2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 -5.8758 2.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 -5.5032 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 -4.0273 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 -3.7288 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7220 -2.3688 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3511 -1.6701 1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 -1.2705 3.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1002 -0.6173 4.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 -1.2773 5.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3705 -1.7947 4.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4291 -0.9179 4.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2219 -0.1500 2.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6572 -1.8233 3.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 0.3524 -5.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 1.3272 -5.8429 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1879 0.6027 -6.6660 P 0 0 0 0 0 5 0 0 0 0 0 0
2.7717 -0.6784 -7.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8481 1.6874 -7.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3758 0.1805 -5.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 1.2729 -4.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7820 0.8593 -3.7528 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9322 0.4155 -4.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 1.8916 -2.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6956 3.0325 -3.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9887 4.1337 -1.9749 P 0 0 0 0 0 5 0 0 0 0 0 0
7.8209 5.2798 -2.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8973 3.4120 -0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 4.7461 -1.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 3.8804 0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8646 4.7180 1.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0746 3.8753 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3831 3.2078 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 1.7811 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6412 0.9260 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2770 0.4622 -1.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2979 0.6261 -0.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8520 0.8808 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6767 -0.3054 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1035 -0.2141 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 1.3186 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 2.3770 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3234 1.7393 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 0.9838 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 -1.1149 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7140 -0.3675 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8696 -0.3920 3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 -1.9759 2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 -1.5932 4.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1487 -0.3975 6.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 0.4221 4.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8395 0.1425 6.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 1.9993 6.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 3.9359 5.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 1.9490 3.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5396 4.9103 3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 2.8158 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 5.8079 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 5.5920 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 5.7378 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7779 5.4507 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 3.8193 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3330 5.9764 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 5.0846 -3.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.4916 -5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 0.6547 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2162 -0.6457 -4.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3357 -1.4375 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9067 -2.3409 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 -3.3170 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 -4.2510 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6623 -3.1314 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2213 -4.1220 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 -5.1132 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 -6.0326 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1128 -6.5584 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2891 -4.8354 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4061 -4.8014 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4993 -6.1602 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 -7.7773 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8557 -6.5438 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 -7.1867 3.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8067 -5.7704 3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1723 -8.7292 3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4566 -7.7400 4.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 -7.9507 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 -7.4707 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1846 -5.1775 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 -5.7907 3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6023 -6.1565 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 -5.6473 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 -3.3616 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 -4.0708 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 -4.0064 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0205 -4.4911 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4388 -2.3903 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8693 -1.7358 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7796 -0.6948 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2153 -2.3042 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 -1.9590 3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 -0.4102 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4266 0.4150 3.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 -0.2890 4.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2781 -0.5455 5.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5172 -2.0933 5.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8425 -2.1743 5.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4053 -2.7578 4.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8051 -0.2224 4.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1017 -0.8347 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5429 0.6953 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2379 0.3274 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3387 -2.5011 3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5409 -1.2329 3.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7826 -2.4857 4.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 0.0817 -4.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 -0.4580 -5.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 1.3673 -8.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2048 2.0481 -5.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 1.7188 -4.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3708 -0.0340 -3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6459 0.3499 -3.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1029 2.1719 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7196 1.4466 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5834 3.7462 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 4.1299 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0502 2.8734 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9640 4.3058 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3365 4.9395 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 3.4406 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9081 3.8114 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0554 3.3013 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3022 1.3740 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 1.7006 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5720 1.3132 -0.8358 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 1 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
46 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
23 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
53 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
62 65 1 0
15 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 0
7 86 1 0
8 87 1 0
8 88 1 0
9 89 1 0
10 90 1 0
11 91 1 0
12 92 1 0
13 93 1 0
14 94 1 0
15 95 1 6
17 96 1 0
17 97 1 0
18 98 1 1
19 99 1 0
19100 1 0
23101 1 6
24102 1 0
24103 1 0
28104 1 0
28105 1 0
29106 1 0
29107 1 0
30108 1 0
30109 1 0
31110 1 0
31111 1 0
32112 1 0
32113 1 0
33114 1 0
33115 1 0
34116 1 0
34117 1 0
35118 1 0
35119 1 0
36120 1 0
36121 1 0
37122 1 0
37123 1 0
38124 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
47142 1 0
47143 1 0
48144 1 0
49145 1 0
49146 1 0
49147 1 0
50148 1 0
50149 1 0
50150 1 0
51151 1 0
51152 1 0
55153 1 0
57154 1 0
57155 1 0
58156 1 1
59157 1 0
60158 1 0
60159 1 0
64160 1 0
65161 1 0
66162 1 1
67163 1 0
68164 1 0
68165 1 0
69166 1 0
69167 1 0
70168 1 0
70169 1 0
73170 1 0
M END
PDB for HMDB0275960 (PGP(i-24:0/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 36.631 -41.638 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 36.886 -40.119 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 35.698 -39.139 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 35.952 -37.621 0.000 0.00 0.00 O+0 HETATM 5 P UNK 0 37.395 -37.082 0.000 0.00 0.00 P+0 HETATM 6 O UNK 0 37.934 -38.524 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 36.856 -35.639 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 38.837 -36.543 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 38.328 -39.580 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 39.516 -40.560 0.000 0.00 0.00 O+0 HETATM 11 P UNK 0 39.262 -42.079 0.000 0.00 0.00 P+0 HETATM 12 O UNK 0 40.780 -42.334 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 37.743 -41.824 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 39.007 -43.598 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 37.564 -44.137 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 37.310 -45.656 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 35.867 -46.194 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 34.679 -45.215 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 33.237 -45.754 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 32.982 -47.272 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 32.049 -44.774 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 30.606 -45.313 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 29.418 -44.333 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 27.975 -44.872 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 26.787 -43.892 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 25.345 -44.431 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 24.157 -43.451 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 22.714 -43.990 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 21.526 -43.010 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 20.083 -43.549 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 18.895 -42.569 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 17.453 -43.108 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 16.265 -42.128 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 14.822 -42.667 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 13.634 -41.687 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.191 -42.226 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 11.003 -41.246 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 9.561 -41.785 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.373 -40.805 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.930 -41.344 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 5.742 -40.364 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4.299 -40.903 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 5.997 -38.845 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 38.498 -46.635 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 39.941 -46.096 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 40.195 -44.578 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 41.129 -47.076 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 40.874 -48.595 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 42.571 -46.537 0.000 0.00 0.00 C+0 HETATM 50 S UNK 0 43.759 -47.517 0.000 0.00 0.00 S+0 HETATM 51 C UNK 0 45.202 -46.978 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 46.390 -47.958 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 47.833 -47.419 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 49.021 -48.399 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 50.463 -47.860 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 51.651 -48.840 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 53.094 -48.301 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 53.348 -46.782 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 54.791 -46.243 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 55.046 -44.725 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 53.858 -43.745 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 54.112 -42.226 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 52.924 -41.246 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 53.179 -39.727 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 51.991 -38.747 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 45.456 -45.460 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 44.268 -44.480 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 46.899 -44.921 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 47.154 -43.402 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 48.596 -42.863 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 48.851 -41.344 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 47.663 -40.364 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 50.293 -40.805 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 9 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 8 CONECT 6 5 CONECT 7 5 CONECT 8 5 CONECT 9 2 10 CONECT 10 9 11 CONECT 11 10 12 13 14 CONECT 12 11 CONECT 13 11 CONECT 14 11 15 CONECT 15 14 16 CONECT 16 15 17 44 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 16 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 CONECT 51 50 52 66 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 CONECT 66 51 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 MASTER 0 0 0 0 0 0 0 0 73 0 144 0 END 3D PDB for HMDB0275960 (PGP(i-24:0/LTE4))COMPND HMDB0275960 HETATM 1 C1 UNL 1 4.893 0.366 0.482 1.00 0.00 C HETATM 2 C2 UNL 1 3.777 1.387 0.700 1.00 0.00 C HETATM 3 C3 UNL 1 3.084 0.980 2.005 1.00 0.00 C HETATM 4 C4 UNL 1 2.524 -0.393 1.879 1.00 0.00 C HETATM 5 C5 UNL 1 1.819 -0.900 3.133 1.00 0.00 C HETATM 6 C6 UNL 1 2.680 -0.956 4.286 1.00 0.00 C HETATM 7 C7 UNL 1 2.445 -0.323 5.397 1.00 0.00 C HETATM 8 C8 UNL 1 1.285 0.516 5.612 1.00 0.00 C HETATM 9 C9 UNL 1 1.696 1.900 5.943 1.00 0.00 C HETATM 10 C10 UNL 1 1.368 2.961 5.265 1.00 0.00 C HETATM 11 C11 UNL 1 0.544 2.874 4.087 1.00 0.00 C HETATM 12 C12 UNL 1 0.204 3.951 3.390 1.00 0.00 C HETATM 13 C13 UNL 1 -0.637 3.805 2.199 1.00 0.00 C HETATM 14 C14 UNL 1 -1.021 4.819 1.449 1.00 0.00 C HETATM 15 C15 UNL 1 -1.872 4.572 0.259 1.00 0.00 C HETATM 16 S1 UNL 1 -0.908 3.773 -1.059 1.00 0.00 S HETATM 17 C16 UNL 1 0.202 4.964 -1.822 1.00 0.00 C HETATM 18 C17 UNL 1 1.205 4.330 -2.760 1.00 0.00 C HETATM 19 N1 UNL 1 1.948 5.426 -3.343 1.00 0.00 N HETATM 20 C18 UNL 1 0.600 3.386 -3.700 1.00 0.00 C HETATM 21 O1 UNL 1 -0.021 3.749 -4.717 1.00 0.00 O HETATM 22 O2 UNL 1 0.745 2.033 -3.422 1.00 0.00 O HETATM 23 C19 UNL 1 0.191 0.999 -4.248 1.00 0.00 C HETATM 24 C20 UNL 1 -0.607 0.083 -3.413 1.00 0.00 C HETATM 25 O3 UNL 1 0.080 -0.606 -2.416 1.00 0.00 O HETATM 26 C21 UNL 1 0.909 -1.667 -2.519 1.00 0.00 C HETATM 27 O4 UNL 1 1.134 -2.214 -3.614 1.00 0.00 O HETATM 28 C22 UNL 1 1.581 -2.204 -1.290 1.00 0.00 C HETATM 29 C23 UNL 1 2.318 -3.481 -1.603 1.00 0.00 C HETATM 30 C24 UNL 1 3.039 -3.933 -0.335 1.00 0.00 C HETATM 31 C25 UNL 1 3.759 -5.226 -0.550 1.00 0.00 C HETATM 32 C26 UNL 1 4.516 -5.635 0.657 1.00 0.00 C HETATM 33 C27 UNL 1 3.760 -5.795 1.916 1.00 0.00 C HETATM 34 C28 UNL 1 2.639 -6.788 1.904 1.00 0.00 C HETATM 35 C29 UNL 1 2.029 -6.792 3.294 1.00 0.00 C HETATM 36 C30 UNL 1 0.848 -7.723 3.409 1.00 0.00 C HETATM 37 C31 UNL 1 -0.246 -7.307 2.423 1.00 0.00 C HETATM 38 C32 UNL 1 -0.662 -5.876 2.693 1.00 0.00 C HETATM 39 C33 UNL 1 -1.733 -5.503 1.696 1.00 0.00 C HETATM 40 C34 UNL 1 -2.142 -4.027 1.917 1.00 0.00 C HETATM 41 C35 UNL 1 -3.181 -3.729 0.918 1.00 0.00 C HETATM 42 C36 UNL 1 -3.722 -2.369 0.758 1.00 0.00 C HETATM 43 C37 UNL 1 -4.351 -1.670 1.920 1.00 0.00 C HETATM 44 C38 UNL 1 -3.459 -1.271 3.039 1.00 0.00 C HETATM 45 C39 UNL 1 -4.100 -0.617 4.200 1.00 0.00 C HETATM 46 C40 UNL 1 -5.072 -1.277 5.041 1.00 0.00 C HETATM 47 C41 UNL 1 -6.371 -1.795 4.653 1.00 0.00 C HETATM 48 C42 UNL 1 -7.429 -0.918 4.124 1.00 0.00 C HETATM 49 C43 UNL 1 -7.222 -0.150 2.888 1.00 0.00 C HETATM 50 C44 UNL 1 -8.657 -1.823 3.868 1.00 0.00 C HETATM 51 C45 UNL 1 1.331 0.352 -5.008 1.00 0.00 C HETATM 52 O5 UNL 1 1.930 1.327 -5.843 1.00 0.00 O HETATM 53 P1 UNL 1 3.188 0.603 -6.666 1.00 0.00 P HETATM 54 O6 UNL 1 2.772 -0.678 -7.370 1.00 0.00 O HETATM 55 O7 UNL 1 3.848 1.687 -7.814 1.00 0.00 O HETATM 56 O8 UNL 1 4.376 0.181 -5.545 1.00 0.00 O HETATM 57 C46 UNL 1 4.718 1.273 -4.744 1.00 0.00 C HETATM 58 C47 UNL 1 5.782 0.859 -3.753 1.00 0.00 C HETATM 59 O9 UNL 1 6.932 0.415 -4.378 1.00 0.00 O HETATM 60 C48 UNL 1 6.071 1.892 -2.716 1.00 0.00 C HETATM 61 O10 UNL 1 6.696 3.032 -3.216 1.00 0.00 O HETATM 62 P2 UNL 1 6.989 4.134 -1.975 1.00 0.00 P HETATM 63 O11 UNL 1 7.821 5.280 -2.538 1.00 0.00 O HETATM 64 O12 UNL 1 7.897 3.412 -0.733 1.00 0.00 O HETATM 65 O13 UNL 1 5.581 4.746 -1.295 1.00 0.00 O HETATM 66 C49 UNL 1 -3.170 3.880 0.564 1.00 0.00 C HETATM 67 O14 UNL 1 -3.865 4.718 1.479 1.00 0.00 O HETATM 68 C50 UNL 1 -4.075 3.875 -0.670 1.00 0.00 C HETATM 69 C51 UNL 1 -5.383 3.208 -0.374 1.00 0.00 C HETATM 70 C52 UNL 1 -5.268 1.781 0.035 1.00 0.00 C HETATM 71 C53 UNL 1 -4.641 0.926 -1.004 1.00 0.00 C HETATM 72 O15 UNL 1 -5.277 0.462 -1.985 1.00 0.00 O HETATM 73 O16 UNL 1 -3.298 0.626 -0.889 1.00 0.00 O HETATM 74 H1 UNL 1 5.852 0.881 0.233 1.00 0.00 H HETATM 75 H2 UNL 1 4.677 -0.305 -0.370 1.00 0.00 H HETATM 76 H3 UNL 1 5.104 -0.214 1.406 1.00 0.00 H HETATM 77 H4 UNL 1 3.088 1.319 -0.159 1.00 0.00 H HETATM 78 H5 UNL 1 4.215 2.377 0.806 1.00 0.00 H HETATM 79 H6 UNL 1 2.323 1.739 2.194 1.00 0.00 H HETATM 80 H7 UNL 1 3.884 0.984 2.769 1.00 0.00 H HETATM 81 H8 UNL 1 3.269 -1.115 1.494 1.00 0.00 H HETATM 82 H9 UNL 1 1.714 -0.368 1.095 1.00 0.00 H HETATM 83 H10 UNL 1 0.870 -0.392 3.177 1.00 0.00 H HETATM 84 H11 UNL 1 1.560 -1.976 2.865 1.00 0.00 H HETATM 85 H12 UNL 1 3.593 -1.593 4.169 1.00 0.00 H HETATM 86 H13 UNL 1 3.149 -0.398 6.260 1.00 0.00 H HETATM 87 H14 UNL 1 0.440 0.422 4.934 1.00 0.00 H HETATM 88 H15 UNL 1 0.839 0.143 6.608 1.00 0.00 H HETATM 89 H16 UNL 1 2.329 1.999 6.841 1.00 0.00 H HETATM 90 H17 UNL 1 1.744 3.936 5.623 1.00 0.00 H HETATM 91 H18 UNL 1 0.178 1.949 3.730 1.00 0.00 H HETATM 92 H19 UNL 1 0.540 4.910 3.690 1.00 0.00 H HETATM 93 H20 UNL 1 -0.982 2.816 1.888 1.00 0.00 H HETATM 94 H21 UNL 1 -0.717 5.808 1.703 1.00 0.00 H HETATM 95 H22 UNL 1 -2.162 5.592 -0.148 1.00 0.00 H HETATM 96 H23 UNL 1 -0.411 5.738 -2.348 1.00 0.00 H HETATM 97 H24 UNL 1 0.778 5.451 -1.015 1.00 0.00 H HETATM 98 H25 UNL 1 1.950 3.819 -2.075 1.00 0.00 H HETATM 99 H26 UNL 1 2.333 5.976 -2.542 1.00 0.00 H HETATM 100 H27 UNL 1 2.772 5.085 -3.894 1.00 0.00 H HETATM 101 H28 UNL 1 -0.456 1.492 -5.038 1.00 0.00 H HETATM 102 H29 UNL 1 -1.425 0.655 -2.870 1.00 0.00 H HETATM 103 H30 UNL 1 -1.216 -0.646 -4.038 1.00 0.00 H HETATM 104 H31 UNL 1 2.336 -1.438 -0.980 1.00 0.00 H HETATM 105 H32 UNL 1 0.907 -2.341 -0.445 1.00 0.00 H HETATM 106 H33 UNL 1 3.058 -3.317 -2.435 1.00 0.00 H HETATM 107 H34 UNL 1 1.565 -4.251 -1.860 1.00 0.00 H HETATM 108 H35 UNL 1 3.662 -3.131 0.055 1.00 0.00 H HETATM 109 H36 UNL 1 2.221 -4.122 0.413 1.00 0.00 H HETATM 110 H37 UNL 1 4.479 -5.113 -1.389 1.00 0.00 H HETATM 111 H38 UNL 1 3.056 -6.033 -0.889 1.00 0.00 H HETATM 112 H39 UNL 1 5.113 -6.558 0.430 1.00 0.00 H HETATM 113 H40 UNL 1 5.289 -4.835 0.840 1.00 0.00 H HETATM 114 H41 UNL 1 3.406 -4.801 2.305 1.00 0.00 H HETATM 115 H42 UNL 1 4.499 -6.160 2.692 1.00 0.00 H HETATM 116 H43 UNL 1 3.059 -7.777 1.642 1.00 0.00 H HETATM 117 H44 UNL 1 1.856 -6.544 1.159 1.00 0.00 H HETATM 118 H45 UNL 1 2.811 -7.187 3.979 1.00 0.00 H HETATM 119 H46 UNL 1 1.807 -5.770 3.616 1.00 0.00 H HETATM 120 H47 UNL 1 1.172 -8.729 3.120 1.00 0.00 H HETATM 121 H48 UNL 1 0.457 -7.740 4.428 1.00 0.00 H HETATM 122 H49 UNL 1 -1.118 -7.951 2.639 1.00 0.00 H HETATM 123 H50 UNL 1 0.063 -7.471 1.394 1.00 0.00 H HETATM 124 H51 UNL 1 0.185 -5.178 2.516 1.00 0.00 H HETATM 125 H52 UNL 1 -1.081 -5.791 3.700 1.00 0.00 H HETATM 126 H53 UNL 1 -2.602 -6.156 1.838 1.00 0.00 H HETATM 127 H54 UNL 1 -1.326 -5.647 0.685 1.00 0.00 H HETATM 128 H55 UNL 1 -1.294 -3.362 1.949 1.00 0.00 H HETATM 129 H56 UNL 1 -2.618 -4.071 2.952 1.00 0.00 H HETATM 130 H57 UNL 1 -2.739 -4.006 -0.097 1.00 0.00 H HETATM 131 H58 UNL 1 -4.020 -4.491 1.105 1.00 0.00 H HETATM 132 H59 UNL 1 -4.439 -2.390 -0.111 1.00 0.00 H HETATM 133 H60 UNL 1 -2.869 -1.736 0.350 1.00 0.00 H HETATM 134 H61 UNL 1 -4.780 -0.695 1.501 1.00 0.00 H HETATM 135 H62 UNL 1 -5.215 -2.304 2.217 1.00 0.00 H HETATM 136 H63 UNL 1 -2.643 -1.959 3.307 1.00 0.00 H HETATM 137 H64 UNL 1 -2.825 -0.410 2.556 1.00 0.00 H HETATM 138 H65 UNL 1 -4.427 0.415 3.835 1.00 0.00 H HETATM 139 H66 UNL 1 -3.235 -0.289 4.894 1.00 0.00 H HETATM 140 H67 UNL 1 -5.278 -0.546 5.919 1.00 0.00 H HETATM 141 H68 UNL 1 -4.517 -2.093 5.655 1.00 0.00 H HETATM 142 H69 UNL 1 -6.843 -2.174 5.658 1.00 0.00 H HETATM 143 H70 UNL 1 -6.405 -2.758 4.087 1.00 0.00 H HETATM 144 H71 UNL 1 -7.805 -0.222 4.937 1.00 0.00 H HETATM 145 H72 UNL 1 -7.102 -0.835 1.995 1.00 0.00 H HETATM 146 H73 UNL 1 -6.543 0.695 2.898 1.00 0.00 H HETATM 147 H74 UNL 1 -8.238 0.327 2.653 1.00 0.00 H HETATM 148 H75 UNL 1 -8.339 -2.501 3.049 1.00 0.00 H HETATM 149 H76 UNL 1 -9.541 -1.233 3.631 1.00 0.00 H HETATM 150 H77 UNL 1 -8.783 -2.486 4.772 1.00 0.00 H HETATM 151 H78 UNL 1 2.092 0.082 -4.253 1.00 0.00 H HETATM 152 H79 UNL 1 0.938 -0.458 -5.625 1.00 0.00 H HETATM 153 H80 UNL 1 4.741 1.367 -8.091 1.00 0.00 H HETATM 154 H81 UNL 1 5.205 2.048 -5.398 1.00 0.00 H HETATM 155 H82 UNL 1 3.843 1.719 -4.256 1.00 0.00 H HETATM 156 H83 UNL 1 5.371 -0.034 -3.211 1.00 0.00 H HETATM 157 H84 UNL 1 7.646 0.350 -3.690 1.00 0.00 H HETATM 158 H85 UNL 1 5.103 2.172 -2.234 1.00 0.00 H HETATM 159 H86 UNL 1 6.720 1.447 -1.947 1.00 0.00 H HETATM 160 H87 UNL 1 7.583 3.746 0.146 1.00 0.00 H HETATM 161 H88 UNL 1 5.196 4.130 -0.604 1.00 0.00 H HETATM 162 H89 UNL 1 -3.050 2.873 0.993 1.00 0.00 H HETATM 163 H90 UNL 1 -3.964 4.306 2.357 1.00 0.00 H HETATM 164 H91 UNL 1 -4.337 4.940 -0.946 1.00 0.00 H HETATM 165 H92 UNL 1 -3.565 3.441 -1.539 1.00 0.00 H HETATM 166 H93 UNL 1 -5.908 3.811 0.427 1.00 0.00 H HETATM 167 H94 UNL 1 -6.055 3.301 -1.264 1.00 0.00 H HETATM 168 H95 UNL 1 -6.302 1.374 0.209 1.00 0.00 H HETATM 169 H96 UNL 1 -4.702 1.701 0.992 1.00 0.00 H HETATM 170 H97 UNL 1 -2.572 1.313 -0.836 1.00 0.00 H CONECT 1 2 74 75 76 CONECT 2 3 77 78 CONECT 3 4 79 80 CONECT 4 5 81 82 CONECT 5 6 83 84 CONECT 6 7 7 85 CONECT 7 8 86 CONECT 8 9 87 88 CONECT 9 10 10 89 CONECT 10 11 90 CONECT 11 12 12 91 CONECT 12 13 92 CONECT 13 14 14 93 CONECT 14 15 94 CONECT 15 16 66 95 CONECT 16 17 CONECT 17 18 96 97 CONECT 18 19 20 98 CONECT 19 99 100 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 51 101 CONECT 24 25 102 103 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 104 105 CONECT 29 30 106 107 CONECT 30 31 108 109 CONECT 31 32 110 111 CONECT 32 33 112 113 CONECT 33 34 114 115 CONECT 34 35 116 117 CONECT 35 36 118 119 CONECT 36 37 120 121 CONECT 37 38 122 123 CONECT 38 39 124 125 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 47 140 141 CONECT 47 48 142 143 CONECT 48 49 50 144 CONECT 49 145 146 147 CONECT 50 148 149 150 CONECT 51 52 151 152 CONECT 52 53 CONECT 53 54 54 55 56 CONECT 55 153 CONECT 56 57 CONECT 57 58 154 155 CONECT 58 59 60 156 CONECT 59 157 CONECT 60 61 158 159 CONECT 61 62 CONECT 62 63 63 64 65 CONECT 64 160 CONECT 65 161 CONECT 66 67 68 162 CONECT 67 163 CONECT 68 69 164 165 CONECT 69 70 166 167 CONECT 70 71 168 169 CONECT 71 72 72 73 CONECT 73 170 END SMILES for HMDB0275960 (PGP(i-24:0/LTE4))CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)[C@@H](O)CCCC(O)=O INCHI for HMDB0275960 (PGP(i-24:0/LTE4))InChI=1S/C53H97NO16P2S/c1-4-5-6-7-8-9-10-20-23-26-29-32-37-50(49(56)36-34-38-51(57)58)73-44-48(54)53(60)70-47(43-69-72(64,65)68-41-46(55)40-67-71(61,62)63)42-66-52(59)39-33-30-27-24-21-18-16-14-12-11-13-15-17-19-22-25-28-31-35-45(2)3/h8-9,20,23,26,29,32,37,45-50,55-56H,4-7,10-19,21-22,24-25,27-28,30-31,33-36,38-44,54H2,1-3H3,(H,57,58)(H,64,65)(H2,61,62,63)/b9-8-,23-20-,29-26+,37-32+/t46-,47+,48-,49-,50+/m0/s1 3D Structure for HMDB0275960 (PGP(i-24:0/LTE4)) | 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| Synonyms |
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| Chemical Formula | C53H97NO16P2S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1098.36 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1097.600331217 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-3-[(22-methyltricosanoyl)oxy]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((2S)-2-hydroxy-3-(phosphonooxy)propoxy)phosphoryl]oxy}-3-[(22-methyltricosanoyl)oxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)[C@@H](O)CCCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H97NO16P2S/c1-4-5-6-7-8-9-10-20-23-26-29-32-37-50(49(56)36-34-38-51(57)58)73-44-48(54)53(60)70-47(43-69-72(64,65)68-41-46(55)40-67-71(61,62)63)42-66-52(59)39-33-30-27-24-21-18-16-14-12-11-13-15-17-19-22-25-28-31-35-45(2)3/h8-9,20,23,26,29,32,37,45-50,55-56H,4-7,10-19,21-22,24-25,27-28,30-31,33-36,38-44,54H2,1-3H3,(H,57,58)(H,64,65)(H2,61,62,63)/b9-8-,23-20-,29-26+,37-32+/t46-,47+,48-,49-,50+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GJBXLDCAIYZGLN-UDJUOZAJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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