Showing metabocard for PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0) (HMDB0113470)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-09-08 23:09:50 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:25:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0113470 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Monomethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0), in particular, consists of one chain of eicosatetraenoic acid at the C-1 position and one chain of behenic acid at the C-2 position. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids are ubiquitous in nature. They are key components of the cell lipid bilayer and are involved in metabolism and signaling. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0113470 (PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0))PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0) Mrv1652309151723592D 59 58 0 0 1 0 999 V2000 29.3976 11.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4018 10.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3643 11.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6161 10.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0560 10.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0595 10.8436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.0595 11.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0893 10.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8845 10.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6839 11.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4494 10.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2016 11.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9964 10.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3976 9.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 12.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2219 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5077 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7936 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0795 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3654 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6513 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9372 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1122 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3981 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6840 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8590 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1448 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4307 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6057 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8916 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1775 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3525 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6384 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9243 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7844 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7844 8.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0703 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3562 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6421 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9280 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2139 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4998 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7857 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0715 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3574 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6433 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9292 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2151 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5010 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7869 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0727 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3586 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6445 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9304 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2163 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5022 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7880 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 2 0 0 0 0 37 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 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 M END 3D MOL for HMDB0113470 (PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0))HMDB0113470 RDKit 3D PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0) 146145 0 0 0 0 0 0 0 0999 V2000 -11.9372 -0.3135 2.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0262 -0.8185 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4992 -0.7640 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3729 -1.8143 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7212 -3.1562 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7970 -4.2432 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5345 -4.3294 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5635 -3.2546 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8107 -3.5664 -2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6670 -2.8143 -3.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2387 -1.4652 -3.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0532 -0.5573 -3.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7678 0.3929 -2.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5247 0.7017 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7360 0.5345 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5236 1.3789 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8961 1.0325 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5264 -0.4320 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5242 -0.7924 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 -0.0024 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -0.5691 1.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 1.2422 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 1.9744 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 1.4294 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 2.3453 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 3.6122 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 4.7940 0.4371 P 0 0 0 0 0 5 0 0 0 0 0 0 1.2523 5.0645 1.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 4.4037 0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 6.2484 -0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 6.3669 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 7.6627 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 7.8663 -1.4198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 8.0631 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 0.0980 0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 -0.8525 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -0.4374 -1.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 -2.2539 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 -2.6248 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -1.9853 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.4180 2.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -2.0466 2.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 -0.5831 2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 0.0037 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -0.4132 2.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -1.7836 2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0595 -2.1270 2.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5200 -3.5032 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9518 -3.6800 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1560 -2.8186 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7085 -2.8818 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7640 -2.3935 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 -0.9407 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5824 -0.0659 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4220 -0.0341 -2.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6348 0.8440 -2.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2563 2.2470 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5452 3.0222 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6984 -1.0437 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1901 0.6697 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9749 -0.1460 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8419 -0.0230 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4881 -1.7257 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1959 0.2347 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9988 -1.5804 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5473 -3.5185 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4034 -3.1280 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3073 -5.2550 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0471 -5.3699 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7751 -3.2898 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0218 -2.2745 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3142 -4.5671 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0750 -3.1486 -4.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9454 -1.1417 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7877 -1.4656 -4.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4302 -0.7387 -4.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8540 0.9898 -2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4342 0.1101 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9092 1.7779 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5475 -0.5615 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4562 0.7730 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8087 2.4537 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 1.2996 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 1.6598 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6660 1.1907 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 -1.0729 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -0.5562 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 -1.8842 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 -0.5343 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 2.1005 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 3.0201 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 1.5095 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 1.9706 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 2.2739 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 4.0128 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 6.3195 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 5.4976 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 7.6255 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 8.5264 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 7.1284 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 8.9605 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 8.2747 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 7.1609 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -2.8777 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 -2.6331 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -2.3979 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 -3.7358 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -0.8942 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 -2.3994 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -1.9697 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 -3.5301 2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -2.5872 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 -2.4448 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 -0.2028 3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -0.1523 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 -0.1252 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 1.1209 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1487 0.3187 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -0.3273 3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1356 -1.7820 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1314 -2.6071 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8449 -1.4033 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7561 -2.1403 3.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7582 -4.2700 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4162 -3.7216 3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1947 -4.7412 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1358 -3.4422 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9425 -1.7532 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9864 -3.1007 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8778 -3.9803 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7080 -2.4258 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1858 -2.5169 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8285 -2.9667 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7583 -0.6463 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8239 -0.8688 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1864 0.9864 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 -0.2437 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7730 -0.9966 -2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8646 0.4711 -3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1677 0.4216 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3657 0.8511 -3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6776 2.7644 -2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6879 2.2849 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2014 2.8782 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3049 4.0892 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9843 2.5912 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 24 35 1 0 35 36 1 0 36 37 2 0 36 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 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 25 93 1 0 25 94 1 0 29 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 34101 1 0 34102 1 0 34103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 50128 1 0 50129 1 0 51130 1 0 51131 1 0 52132 1 0 52133 1 0 53134 1 0 53135 1 0 54136 1 0 54137 1 0 55138 1 0 55139 1 0 56140 1 0 56141 1 0 57142 1 0 57143 1 0 58144 1 0 58145 1 0 58146 1 0 M END 3D SDF for HMDB0113470 (PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0))PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0) Mrv1652309151723592D 59 58 0 0 1 0 999 V2000 29.3976 11.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4018 10.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3643 11.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6161 10.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0560 10.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0595 10.8436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.0595 11.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0893 10.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8845 10.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6839 11.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4494 10.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2016 11.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9964 10.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3976 9.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 12.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2219 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5077 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7936 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0795 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3654 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6513 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9372 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1122 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3981 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6840 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8590 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1448 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4307 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6057 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8916 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1775 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3525 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6384 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9243 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7844 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7844 8.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0703 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3562 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6421 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9280 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2139 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4998 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7857 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0715 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3574 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6433 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9292 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2151 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5010 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7869 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0727 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3586 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6445 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9304 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2163 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5022 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7880 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 2 0 0 0 0 37 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 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 M END > <DATABASE_ID> HMDB0113470 > <DATABASE_NAME> hmdb > <SMILES> [H]C(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C48H88NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,26,28,46,49H,4-6,8,10-12,14,16-18,20,22-25,27,29-45H2,1-3H3,(H,52,53)/b9-7-,15-13-,21-19-,28-26- > <INCHI_KEY> JLEFKGATKSEIBG-WRHAJVAWSA-N > <FORMULA> C48H88NO8P > <MOLECULAR_WEIGHT> 838.205 > <EXACT_MASS> 837.624755796 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 146 > <JCHEM_AVERAGE_POLARIZABILITY> 103.85577308285531 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [2-(docosanoyloxy)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid > <ALOGPS_LOGP> 9.59 > <JCHEM_LOGP> 13.672597530773896 > <ALOGPS_LOGS> -7.43 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8561780131739214 > <JCHEM_PKA_STRONGEST_BASIC> 10.045225536699881 > <JCHEM_POLAR_SURFACE_AREA> 120.38999999999999 > <JCHEM_REFRACTIVITY> 246.25490000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 46 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.09e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(docosanoyloxy)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0113470 (PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0))HMDB0113470 RDKit 3D PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0) 146145 0 0 0 0 0 0 0 0999 V2000 -11.9372 -0.3135 2.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0262 -0.8185 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4992 -0.7640 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3729 -1.8143 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7212 -3.1562 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7970 -4.2432 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5345 -4.3294 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5635 -3.2546 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8107 -3.5664 -2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6670 -2.8143 -3.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2387 -1.4652 -3.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0532 -0.5573 -3.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7678 0.3929 -2.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5247 0.7017 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7360 0.5345 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5236 1.3789 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8961 1.0325 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5264 -0.4320 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5242 -0.7924 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 -0.0024 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -0.5691 1.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 1.2422 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 1.9744 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 1.4294 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 2.3453 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 3.6122 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 4.7940 0.4371 P 0 0 0 0 0 5 0 0 0 0 0 0 1.2523 5.0645 1.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 4.4037 0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 6.2484 -0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 6.3669 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 7.6627 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 7.8663 -1.4198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 8.0631 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 0.0980 0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 -0.8525 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -0.4374 -1.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 -2.2539 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 -2.6248 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -1.9853 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.4180 2.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -2.0466 2.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 -0.5831 2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 0.0037 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -0.4132 2.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -1.7836 2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0595 -2.1270 2.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5200 -3.5032 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9518 -3.6800 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1560 -2.8186 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7085 -2.8818 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7640 -2.3935 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 -0.9407 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5824 -0.0659 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4220 -0.0341 -2.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6348 0.8440 -2.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2563 2.2470 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5452 3.0222 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6984 -1.0437 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1901 0.6697 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9749 -0.1460 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8419 -0.0230 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4881 -1.7257 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1959 0.2347 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9988 -1.5804 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5473 -3.5185 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4034 -3.1280 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3073 -5.2550 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0471 -5.3699 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7751 -3.2898 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0218 -2.2745 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3142 -4.5671 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0750 -3.1486 -4.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9454 -1.1417 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7877 -1.4656 -4.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4302 -0.7387 -4.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8540 0.9898 -2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4342 0.1101 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9092 1.7779 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5475 -0.5615 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4562 0.7730 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8087 2.4537 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 1.2996 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 1.6598 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6660 1.1907 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 -1.0729 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -0.5562 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 -1.8842 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 -0.5343 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 2.1005 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 3.0201 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 1.5095 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 1.9706 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 2.2739 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 4.0128 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 6.3195 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 5.4976 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 7.6255 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 8.5264 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 7.1284 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 8.9605 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 8.2747 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 7.1609 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -2.8777 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 -2.6331 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -2.3979 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 -3.7358 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -0.8942 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 -2.3994 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -1.9697 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 -3.5301 2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -2.5872 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 -2.4448 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 -0.2028 3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -0.1523 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 -0.1252 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 1.1209 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1487 0.3187 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -0.3273 3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1356 -1.7820 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1314 -2.6071 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8449 -1.4033 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7561 -2.1403 3.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7582 -4.2700 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4162 -3.7216 3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1947 -4.7412 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1358 -3.4422 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9425 -1.7532 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9864 -3.1007 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8778 -3.9803 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7080 -2.4258 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1858 -2.5169 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8285 -2.9667 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7583 -0.6463 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8239 -0.8688 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1864 0.9864 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 -0.2437 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7730 -0.9966 -2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8646 0.4711 -3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1677 0.4216 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3657 0.8511 -3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6776 2.7644 -2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6879 2.2849 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2014 2.8782 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3049 4.0892 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9843 2.5912 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 24 35 1 0 35 36 1 0 36 37 2 0 36 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 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 25 93 1 0 25 94 1 0 29 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 34101 1 0 34102 1 0 34103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 50128 1 0 50129 1 0 51130 1 0 51131 1 0 52132 1 0 52133 1 0 53134 1 0 53135 1 0 54136 1 0 54137 1 0 55138 1 0 55139 1 0 56140 1 0 56141 1 0 57142 1 0 57143 1 0 58144 1 0 58145 1 0 58146 1 0 M END PDB for HMDB0113470 (PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0))HEADER PROTEIN 15-SEP-17 NONE TITLE NULL COMPND MOLECULE: PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-SEP-17 0 HETATM 1 H UNK 0 54.876 22.296 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 54.883 20.352 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 52.947 21.185 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 51.550 20.518 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 56.368 21.019 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 57.971 20.241 0.000 0.00 0.00 O+0 HETATM 7 P UNK 0 59.844 20.241 0.000 0.00 0.00 P+0 HETATM 8 O UNK 0 59.844 21.781 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 59.900 18.701 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 61.384 20.186 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 62.877 20.908 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 64.305 20.186 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 65.710 21.112 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 67.193 20.144 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 54.875 17.971 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 50.280 21.390 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 50.280 22.830 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 48.948 20.619 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 47.614 21.390 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 46.281 20.619 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 44.948 21.390 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 43.615 20.619 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 42.282 21.390 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 40.949 20.619 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 39.409 20.619 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 38.076 21.390 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 36.743 20.619 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 35.203 20.619 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 33.870 21.390 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 32.537 20.619 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 30.997 20.619 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 29.664 21.390 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 28.331 20.619 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 26.791 20.619 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 25.458 21.390 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 24.125 20.619 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 53.731 16.940 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 53.731 15.500 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 52.398 17.711 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 51.065 16.940 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 49.732 17.711 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 48.399 16.940 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 47.066 17.711 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 45.733 16.940 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 44.400 17.711 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 43.067 16.940 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 41.734 17.711 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 40.401 16.940 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 39.068 17.711 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 37.735 16.940 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 36.402 17.711 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 35.069 16.940 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 33.736 17.711 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 32.403 16.940 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 31.070 17.711 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 29.737 16.940 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 28.404 17.711 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 27.071 16.940 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 25.738 17.711 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 5 15 CONECT 3 2 4 CONECT 4 3 16 CONECT 5 2 6 CONECT 6 5 7 CONECT 7 6 8 9 10 CONECT 8 7 CONECT 9 7 CONECT 10 7 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 CONECT 15 2 37 CONECT 16 4 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 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 CONECT 37 15 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 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 MASTER 0 0 0 0 0 0 0 0 59 0 116 0 END 3D PDB for HMDB0113470 (PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0))COMPND HMDB0113470 HETATM 1 C1 UNL 1 -11.937 -0.314 2.078 1.00 0.00 C HETATM 2 C2 UNL 1 -13.026 -0.818 1.145 1.00 0.00 C HETATM 3 C3 UNL 1 -12.499 -0.764 -0.209 1.00 0.00 C HETATM 4 C4 UNL 1 -12.373 -1.814 -0.993 1.00 0.00 C HETATM 5 C5 UNL 1 -12.721 -3.156 -0.663 1.00 0.00 C HETATM 6 C6 UNL 1 -11.797 -4.243 -0.566 1.00 0.00 C HETATM 7 C7 UNL 1 -10.535 -4.329 -0.676 1.00 0.00 C HETATM 8 C8 UNL 1 -9.564 -3.255 -0.955 1.00 0.00 C HETATM 9 C9 UNL 1 -8.811 -3.566 -2.170 1.00 0.00 C HETATM 10 C10 UNL 1 -8.667 -2.814 -3.186 1.00 0.00 C HETATM 11 C11 UNL 1 -9.239 -1.465 -3.315 1.00 0.00 C HETATM 12 C12 UNL 1 -8.053 -0.557 -3.510 1.00 0.00 C HETATM 13 C13 UNL 1 -7.768 0.393 -2.672 1.00 0.00 C HETATM 14 C14 UNL 1 -8.525 0.702 -1.476 1.00 0.00 C HETATM 15 C15 UNL 1 -7.736 0.534 -0.193 1.00 0.00 C HETATM 16 C16 UNL 1 -6.524 1.379 -0.067 1.00 0.00 C HETATM 17 C17 UNL 1 -5.896 1.032 1.291 1.00 0.00 C HETATM 18 C18 UNL 1 -5.526 -0.432 1.334 1.00 0.00 C HETATM 19 C19 UNL 1 -4.524 -0.792 0.272 1.00 0.00 C HETATM 20 C20 UNL 1 -3.283 -0.002 0.586 1.00 0.00 C HETATM 21 O1 UNL 1 -2.463 -0.569 1.360 1.00 0.00 O HETATM 22 O2 UNL 1 -2.997 1.242 0.107 1.00 0.00 O HETATM 23 C21 UNL 1 -1.838 1.974 0.386 1.00 0.00 C HETATM 24 C22 UNL 1 -0.565 1.429 -0.161 1.00 0.00 C HETATM 25 C23 UNL 1 0.551 2.345 0.408 1.00 0.00 C HETATM 26 O3 UNL 1 0.227 3.612 -0.044 1.00 0.00 O HETATM 27 P1 UNL 1 1.315 4.794 0.437 1.00 0.00 P HETATM 28 O4 UNL 1 1.252 5.065 1.932 1.00 0.00 O HETATM 29 O5 UNL 1 2.920 4.404 0.051 1.00 0.00 O HETATM 30 O6 UNL 1 0.921 6.248 -0.345 1.00 0.00 O HETATM 31 C24 UNL 1 -0.465 6.367 -0.514 1.00 0.00 C HETATM 32 C25 UNL 1 -0.753 7.663 -1.208 1.00 0.00 C HETATM 33 N1 UNL 1 -2.178 7.866 -1.420 1.00 0.00 N HETATM 34 C26 UNL 1 -2.811 8.063 -0.136 1.00 0.00 C HETATM 35 O7 UNL 1 -0.348 0.098 0.230 1.00 0.00 O HETATM 36 C27 UNL 1 -0.038 -0.852 -0.748 1.00 0.00 C HETATM 37 O8 UNL 1 0.064 -0.437 -1.952 1.00 0.00 O HETATM 38 C28 UNL 1 0.155 -2.254 -0.425 1.00 0.00 C HETATM 39 C29 UNL 1 1.297 -2.625 0.443 1.00 0.00 C HETATM 40 C30 UNL 1 1.161 -1.985 1.816 1.00 0.00 C HETATM 41 C31 UNL 1 2.263 -2.418 2.725 1.00 0.00 C HETATM 42 C32 UNL 1 3.658 -2.047 2.238 1.00 0.00 C HETATM 43 C33 UNL 1 3.800 -0.583 2.168 1.00 0.00 C HETATM 44 C34 UNL 1 5.054 0.004 1.661 1.00 0.00 C HETATM 45 C35 UNL 1 6.329 -0.413 2.307 1.00 0.00 C HETATM 46 C36 UNL 1 6.796 -1.784 2.017 1.00 0.00 C HETATM 47 C37 UNL 1 8.059 -2.127 2.829 1.00 0.00 C HETATM 48 C38 UNL 1 8.520 -3.503 2.485 1.00 0.00 C HETATM 49 C39 UNL 1 8.952 -3.680 1.044 1.00 0.00 C HETATM 50 C40 UNL 1 10.156 -2.819 0.793 1.00 0.00 C HETATM 51 C41 UNL 1 10.709 -2.882 -0.588 1.00 0.00 C HETATM 52 C42 UNL 1 9.764 -2.394 -1.646 1.00 0.00 C HETATM 53 C43 UNL 1 9.374 -0.941 -1.394 1.00 0.00 C HETATM 54 C44 UNL 1 10.582 -0.066 -1.333 1.00 0.00 C HETATM 55 C45 UNL 1 11.422 -0.034 -2.566 1.00 0.00 C HETATM 56 C46 UNL 1 12.635 0.844 -2.270 1.00 0.00 C HETATM 57 C47 UNL 1 12.256 2.247 -1.907 1.00 0.00 C HETATM 58 C48 UNL 1 13.545 3.022 -1.621 1.00 0.00 C HETATM 59 H1 UNL 1 -11.698 -1.044 2.867 1.00 0.00 H HETATM 60 H2 UNL 1 -12.190 0.670 2.519 1.00 0.00 H HETATM 61 H3 UNL 1 -10.975 -0.146 1.523 1.00 0.00 H HETATM 62 H4 UNL 1 -13.842 -0.023 1.195 1.00 0.00 H HETATM 63 H5 UNL 1 -13.488 -1.726 1.496 1.00 0.00 H HETATM 64 H6 UNL 1 -12.196 0.235 -0.573 1.00 0.00 H HETATM 65 H7 UNL 1 -11.999 -1.580 -2.006 1.00 0.00 H HETATM 66 H8 UNL 1 -13.547 -3.519 -1.432 1.00 0.00 H HETATM 67 H9 UNL 1 -13.403 -3.128 0.261 1.00 0.00 H HETATM 68 H10 UNL 1 -12.307 -5.255 -0.334 1.00 0.00 H HETATM 69 H11 UNL 1 -10.047 -5.370 -0.536 1.00 0.00 H HETATM 70 H12 UNL 1 -8.775 -3.290 -0.115 1.00 0.00 H HETATM 71 H13 UNL 1 -10.022 -2.275 -0.917 1.00 0.00 H HETATM 72 H14 UNL 1 -8.314 -4.567 -2.206 1.00 0.00 H HETATM 73 H15 UNL 1 -8.075 -3.149 -4.063 1.00 0.00 H HETATM 74 H16 UNL 1 -9.945 -1.142 -2.593 1.00 0.00 H HETATM 75 H17 UNL 1 -9.788 -1.466 -4.314 1.00 0.00 H HETATM 76 H18 UNL 1 -7.430 -0.739 -4.413 1.00 0.00 H HETATM 77 H19 UNL 1 -6.854 0.990 -2.937 1.00 0.00 H HETATM 78 H20 UNL 1 -9.434 0.110 -1.344 1.00 0.00 H HETATM 79 H21 UNL 1 -8.909 1.778 -1.515 1.00 0.00 H HETATM 80 H22 UNL 1 -7.548 -0.562 -0.110 1.00 0.00 H HETATM 81 H23 UNL 1 -8.456 0.773 0.631 1.00 0.00 H HETATM 82 H24 UNL 1 -6.809 2.454 0.025 1.00 0.00 H HETATM 83 H25 UNL 1 -5.814 1.300 -0.890 1.00 0.00 H HETATM 84 H26 UNL 1 -5.041 1.660 1.544 1.00 0.00 H HETATM 85 H27 UNL 1 -6.666 1.191 2.079 1.00 0.00 H HETATM 86 H28 UNL 1 -6.395 -1.073 1.412 1.00 0.00 H HETATM 87 H29 UNL 1 -4.973 -0.556 2.311 1.00 0.00 H HETATM 88 H30 UNL 1 -4.325 -1.884 0.324 1.00 0.00 H HETATM 89 H31 UNL 1 -4.922 -0.534 -0.717 1.00 0.00 H HETATM 90 H32 UNL 1 -1.678 2.101 1.498 1.00 0.00 H HETATM 91 H33 UNL 1 -2.009 3.020 0.031 1.00 0.00 H HETATM 92 H34 UNL 1 -0.499 1.509 -1.266 1.00 0.00 H HETATM 93 H35 UNL 1 1.497 1.971 0.002 1.00 0.00 H HETATM 94 H36 UNL 1 0.523 2.274 1.513 1.00 0.00 H HETATM 95 H37 UNL 1 3.334 4.013 0.876 1.00 0.00 H HETATM 96 H38 UNL 1 -0.917 6.320 0.495 1.00 0.00 H HETATM 97 H39 UNL 1 -0.858 5.498 -1.072 1.00 0.00 H HETATM 98 H40 UNL 1 -0.218 7.625 -2.198 1.00 0.00 H HETATM 99 H41 UNL 1 -0.366 8.526 -0.661 1.00 0.00 H HETATM 100 H42 UNL 1 -2.622 7.128 -1.988 1.00 0.00 H HETATM 101 H43 UNL 1 -3.441 8.961 -0.196 1.00 0.00 H HETATM 102 H44 UNL 1 -2.055 8.275 0.663 1.00 0.00 H HETATM 103 H45 UNL 1 -3.418 7.161 0.081 1.00 0.00 H HETATM 104 H46 UNL 1 0.231 -2.878 -1.365 1.00 0.00 H HETATM 105 H47 UNL 1 -0.828 -2.633 0.021 1.00 0.00 H HETATM 106 H48 UNL 1 2.286 -2.398 -0.016 1.00 0.00 H HETATM 107 H49 UNL 1 1.290 -3.736 0.586 1.00 0.00 H HETATM 108 H50 UNL 1 1.090 -0.894 1.734 1.00 0.00 H HETATM 109 H51 UNL 1 0.197 -2.399 2.225 1.00 0.00 H HETATM 110 H52 UNL 1 2.093 -1.970 3.727 1.00 0.00 H HETATM 111 H53 UNL 1 2.177 -3.530 2.882 1.00 0.00 H HETATM 112 H54 UNL 1 3.880 -2.587 1.331 1.00 0.00 H HETATM 113 H55 UNL 1 4.314 -2.445 3.088 1.00 0.00 H HETATM 114 H56 UNL 1 3.658 -0.203 3.243 1.00 0.00 H HETATM 115 H57 UNL 1 2.926 -0.152 1.582 1.00 0.00 H HETATM 116 H58 UNL 1 5.158 -0.125 0.534 1.00 0.00 H HETATM 117 H59 UNL 1 4.977 1.121 1.823 1.00 0.00 H HETATM 118 H60 UNL 1 7.149 0.319 2.083 1.00 0.00 H HETATM 119 H61 UNL 1 6.171 -0.327 3.423 1.00 0.00 H HETATM 120 H62 UNL 1 7.136 -1.782 0.917 1.00 0.00 H HETATM 121 H63 UNL 1 6.131 -2.607 2.085 1.00 0.00 H HETATM 122 H64 UNL 1 8.845 -1.403 2.665 1.00 0.00 H HETATM 123 H65 UNL 1 7.756 -2.140 3.901 1.00 0.00 H HETATM 124 H66 UNL 1 7.758 -4.270 2.736 1.00 0.00 H HETATM 125 H67 UNL 1 9.416 -3.722 3.119 1.00 0.00 H HETATM 126 H68 UNL 1 9.195 -4.741 0.879 1.00 0.00 H HETATM 127 H69 UNL 1 8.136 -3.442 0.322 1.00 0.00 H HETATM 128 H70 UNL 1 9.943 -1.753 1.047 1.00 0.00 H HETATM 129 H71 UNL 1 10.986 -3.101 1.496 1.00 0.00 H HETATM 130 H72 UNL 1 10.878 -3.980 -0.825 1.00 0.00 H HETATM 131 H73 UNL 1 11.708 -2.426 -0.661 1.00 0.00 H HETATM 132 H74 UNL 1 10.186 -2.517 -2.654 1.00 0.00 H HETATM 133 H75 UNL 1 8.828 -2.967 -1.589 1.00 0.00 H HETATM 134 H76 UNL 1 8.758 -0.646 -2.270 1.00 0.00 H HETATM 135 H77 UNL 1 8.824 -0.869 -0.461 1.00 0.00 H HETATM 136 H78 UNL 1 10.186 0.986 -1.195 1.00 0.00 H HETATM 137 H79 UNL 1 11.168 -0.244 -0.405 1.00 0.00 H HETATM 138 H80 UNL 1 11.773 -0.997 -2.935 1.00 0.00 H HETATM 139 H81 UNL 1 10.865 0.471 -3.403 1.00 0.00 H HETATM 140 H82 UNL 1 13.168 0.422 -1.359 1.00 0.00 H HETATM 141 H83 UNL 1 13.366 0.851 -3.091 1.00 0.00 H HETATM 142 H84 UNL 1 11.678 2.764 -2.710 1.00 0.00 H HETATM 143 H85 UNL 1 11.688 2.285 -0.945 1.00 0.00 H HETATM 144 H86 UNL 1 14.201 2.878 -2.499 1.00 0.00 H HETATM 145 H87 UNL 1 13.305 4.089 -1.450 1.00 0.00 H HETATM 146 H88 UNL 1 13.984 2.591 -0.684 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 62 63 CONECT 3 4 4 64 CONECT 4 5 65 CONECT 5 6 66 67 CONECT 6 7 7 68 CONECT 7 8 69 CONECT 8 9 70 71 CONECT 9 10 10 72 CONECT 10 11 73 CONECT 11 12 74 75 CONECT 12 13 13 76 CONECT 13 14 77 CONECT 14 15 78 79 CONECT 15 16 80 81 CONECT 16 17 82 83 CONECT 17 18 84 85 CONECT 18 19 86 87 CONECT 19 20 88 89 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 90 91 CONECT 24 25 35 92 CONECT 25 26 93 94 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 95 CONECT 30 31 CONECT 31 32 96 97 CONECT 32 33 98 99 CONECT 33 34 100 CONECT 34 101 102 103 CONECT 35 36 CONECT 36 37 37 38 CONECT 38 39 104 105 CONECT 39 40 106 107 CONECT 40 41 108 109 CONECT 41 42 110 111 CONECT 42 43 112 113 CONECT 43 44 114 115 CONECT 44 45 116 117 CONECT 45 46 118 119 CONECT 46 47 120 121 CONECT 47 48 122 123 CONECT 48 49 124 125 CONECT 49 50 126 127 CONECT 50 51 128 129 CONECT 51 52 130 131 CONECT 52 53 132 133 CONECT 53 54 134 135 CONECT 54 55 136 137 CONECT 55 56 138 139 CONECT 56 57 140 141 CONECT 57 58 142 143 CONECT 58 144 145 146 END SMILES for HMDB0113470 (PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0))[H]C(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC INCHI for HMDB0113470 (PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0))InChI=1S/C48H88NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,26,28,46,49H,4-6,8,10-12,14,16-18,20,22-25,27,29-45H2,1-3H3,(H,52,53)/b9-7-,15-13-,21-19-,28-26- 3D Structure for HMDB0113470 (PE-NMe(20:4(8Z,11Z,14Z,17Z)/22:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C48H88NO8P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 838.205 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 837.624755796 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [2-(docosanoyloxy)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-(docosanoyloxy)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C48H88NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,26,28,46,49H,4-6,8,10-12,14,16-18,20,22-25,27,29-45H2,1-3H3,(H,52,53)/b9-7-,15-13-,21-19-,28-26- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JLEFKGATKSEIBG-WRHAJVAWSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Glycerophospholipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Glycerophosphoethanolamines | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Monomethylphosphatidylethanolamines | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131820582 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |