Showing metabocard for PE-NMe(9D5/13M5) (HMDB0113824)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-09-09 00:12:43 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:25:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0113824 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PE-NMe(9D5/13M5) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PE-NMe(9D5/13M5) 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(9D5/13M5), in particular, consists of one chain of 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoic acid at the C-1 position and one chain of 13-(3-methyl-5-pentylfuran-2-yl)tridecanoic 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 HMDB0113824 (PE-NMe(9D5/13M5))Mrv1652309091702122D 62 63 0 0 1 0 999 V2000 25.1058 1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8420 1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -1.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2853 1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8004 0.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0820 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3675 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7965 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6531 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5109 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9386 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2254 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2241 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9799 0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9399 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5096 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4950 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6543 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7939 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7952 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6037 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2620 1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6518 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4551 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6745 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6518 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3688 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0807 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6037 -4.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0807 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5412 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1225 -0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 0.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -2.3645 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 18 17 1 0 0 0 0 19 15 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 16 1 0 0 0 0 23 9 1 0 0 0 0 24 10 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 29 23 1 0 0 0 0 30 25 1 0 0 0 0 31 24 1 0 0 0 0 32 26 1 0 0 0 0 33 27 1 0 0 0 0 34 28 1 0 0 0 0 36 35 1 0 0 0 0 40 3 1 0 0 0 0 40 37 1 0 0 0 0 41 4 1 0 0 0 0 42 5 1 0 0 0 0 42 41 1 0 0 0 0 43 29 1 0 0 0 0 43 37 2 0 0 0 0 44 38 1 0 0 0 0 44 39 1 0 0 0 0 45 30 1 0 0 0 0 45 40 2 0 0 0 0 46 31 1 0 0 0 0 46 41 2 0 0 0 0 47 32 1 0 0 0 0 47 42 2 0 0 0 0 48 33 1 0 0 0 0 49 34 1 0 0 0 0 50 6 1 0 0 0 0 50 35 1 0 0 0 0 51 48 2 0 0 0 0 52 49 2 0 0 0 0 55 38 1 0 0 0 0 55 48 1 0 0 0 0 56 36 1 0 0 0 0 57 39 1 0 0 0 0 58 43 1 0 0 0 0 58 45 1 0 0 0 0 44 59 1 6 0 0 0 59 49 1 0 0 0 0 60 46 1 0 0 0 0 60 47 1 0 0 0 0 61 53 1 0 0 0 0 61 54 2 0 0 0 0 61 56 1 0 0 0 0 61 57 1 0 0 0 0 44 62 1 6 0 0 0 M END 3D MOL for HMDB0113824 (PE-NMe(9D5/13M5))HMDB0113824 RDKit 3D PE-NMe(9D5/13M5) 147148 0 0 0 0 0 0 0 0999 V2000 2.0335 -4.1792 -7.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 -2.8440 -6.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -2.1439 -5.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 -1.8853 -6.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 -1.1757 -5.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 0.2057 -5.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 0.9175 -5.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 2.1462 -5.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 3.2136 -5.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 2.1323 -4.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 3.2638 -3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 3.2944 -2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 4.3823 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 4.2029 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 2.8922 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 2.8058 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 1.4832 2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 0.3125 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 0.1037 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -0.2188 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 0.5751 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 1.9657 1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 2.1476 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 2.8248 -0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 1.6034 0.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 1.8407 -0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8647 2.4226 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 1.5054 0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7609 1.8554 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1469 3.0525 1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5979 0.9989 2.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 -0.0580 3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 0.2876 4.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7098 1.0801 3.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 1.2783 5.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 0.0260 5.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -0.8339 4.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 -2.1220 5.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -2.9540 4.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 -3.9833 4.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 -4.4921 3.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -5.6648 2.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -5.1993 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -6.3439 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -7.2626 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -8.3829 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -3.7343 3.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 -3.9435 3.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 -2.7590 4.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -1.7160 5.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 0.5395 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 0.8599 -2.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 -0.5371 -3.1617 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.9648 -1.3361 -2.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -0.1928 -4.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -1.5002 -3.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -1.0353 -4.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -1.9427 -4.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -1.8006 -2.6847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 -2.5974 -2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 0.9829 -4.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -4.7688 -7.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -4.7805 -6.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -4.0370 -7.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -2.2606 -7.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 -3.0873 -6.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 -1.2560 -5.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -2.9319 -5.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -1.4249 -7.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 -2.9016 -6.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -1.7242 -4.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 -1.0627 -5.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 0.5949 -6.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 4.1885 -5.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 3.1227 -4.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 3.1635 -6.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1502 3.1274 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 4.2007 -3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 2.3052 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 3.5461 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 5.3442 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 4.4555 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 5.0114 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 4.2410 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 2.7237 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 2.0932 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 3.5980 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 3.0242 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 1.5205 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 1.4140 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 0.2436 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -0.6053 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 0.8974 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -0.7990 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -0.4731 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 -1.2658 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 0.5532 3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -0.0229 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 2.3792 2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.6185 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 2.5258 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5387 2.7381 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 3.3611 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2400 1.6199 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3637 0.5469 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6781 -0.7312 3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3824 -0.7829 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4911 0.8341 4.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6524 -0.6797 4.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 2.1040 3.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 0.6831 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 1.8534 5.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 1.9580 4.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 0.3280 6.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -0.5518 6.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -0.3165 4.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 -1.1285 3.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 -1.8292 6.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 -2.7322 5.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -6.3107 2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 -6.3104 2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -4.6231 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -4.5187 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0524 -5.9200 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 -6.9525 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -7.7229 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -6.6904 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -8.5839 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -8.0572 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 -9.3255 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -3.1938 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 -3.8130 4.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -4.9670 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 -1.0565 6.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 -2.2389 5.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 -1.0861 4.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 0.1764 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 -0.2486 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 0.3400 -5.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -0.0275 -3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.0065 -5.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -1.6084 -4.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -2.9753 -4.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -0.7946 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 -2.4368 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -2.2757 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 -3.6779 -2.6397 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 8 10 2 0 10 11 1 0 11 12 1 0 12 13 1 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 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 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 41 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 26 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 59 60 1 0 10 61 1 0 61 6 1 0 49 39 2 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 7 73 1 0 9 74 1 0 9 75 1 0 9 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 21 97 1 0 21 98 1 0 22 99 1 0 22100 1 0 26101 1 6 27102 1 0 27103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 46130 1 0 48131 1 0 48132 1 0 48133 1 0 50134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 55139 1 0 57140 1 0 57141 1 0 58142 1 0 58143 1 0 59144 1 0 60145 1 0 60146 1 0 60147 1 0 M END 3D SDF for HMDB0113824 (PE-NMe(9D5/13M5))Mrv1652309091702122D 62 63 0 0 1 0 999 V2000 25.1058 1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8420 1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -1.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2853 1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8004 0.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0820 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3675 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7965 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6531 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5109 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9386 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2254 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2241 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9799 0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9399 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5096 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4950 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6543 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7939 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7952 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6037 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2620 1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6518 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4551 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6745 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6518 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3688 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0807 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6037 -4.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0807 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5412 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1225 -0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 0.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -2.3645 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 18 17 1 0 0 0 0 19 15 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 16 1 0 0 0 0 23 9 1 0 0 0 0 24 10 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 29 23 1 0 0 0 0 30 25 1 0 0 0 0 31 24 1 0 0 0 0 32 26 1 0 0 0 0 33 27 1 0 0 0 0 34 28 1 0 0 0 0 36 35 1 0 0 0 0 40 3 1 0 0 0 0 40 37 1 0 0 0 0 41 4 1 0 0 0 0 42 5 1 0 0 0 0 42 41 1 0 0 0 0 43 29 1 0 0 0 0 43 37 2 0 0 0 0 44 38 1 0 0 0 0 44 39 1 0 0 0 0 45 30 1 0 0 0 0 45 40 2 0 0 0 0 46 31 1 0 0 0 0 46 41 2 0 0 0 0 47 32 1 0 0 0 0 47 42 2 0 0 0 0 48 33 1 0 0 0 0 49 34 1 0 0 0 0 50 6 1 0 0 0 0 50 35 1 0 0 0 0 51 48 2 0 0 0 0 52 49 2 0 0 0 0 55 38 1 0 0 0 0 55 48 1 0 0 0 0 56 36 1 0 0 0 0 57 39 1 0 0 0 0 58 43 1 0 0 0 0 58 45 1 0 0 0 0 44 59 1 6 0 0 0 59 49 1 0 0 0 0 60 46 1 0 0 0 0 60 47 1 0 0 0 0 61 53 1 0 0 0 0 61 54 2 0 0 0 0 61 56 1 0 0 0 0 61 57 1 0 0 0 0 44 62 1 6 0 0 0 M END > <DATABASE_ID> HMDB0113824 > <DATABASE_NAME> hmdb > <SMILES> [H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1 > <INCHI_IDENTIFIER> InChI=1S/C49H86NO10P/c1-7-9-23-29-43-37-40(3)45(58-43)30-25-19-15-13-11-12-14-16-22-28-34-49(52)59-44(39-57-61(53,54)56-36-35-50-6)38-55-48(51)33-27-21-18-17-20-26-32-47-42(5)41(4)46(60-47)31-24-10-8-2/h37,44,50H,7-36,38-39H2,1-6H3,(H,53,54)/t44-/m1/s1 > <INCHI_KEY> JCMBEJDRJKPDBQ-USYZEHPZSA-N > <FORMULA> C49H86NO10P > <MOLECULAR_WEIGHT> 880.198 > <EXACT_MASS> 879.598934971 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 147 > <JCHEM_AVERAGE_POLARIZABILITY> 106.98430177552947 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R)-3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid > <ALOGPS_LOGP> 7.95 > <JCHEM_LOGP> 12.846178092698024 > <ALOGPS_LOGS> -5.56 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.856206920799949 > <JCHEM_PKA_STRONGEST_BASIC> 10.045225536700068 > <JCHEM_POLAR_SURFACE_AREA> 146.67000000000002 > <JCHEM_REFRACTIVITY> 246.32730000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 42 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.42e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0113824 (PE-NMe(9D5/13M5))HMDB0113824 RDKit 3D PE-NMe(9D5/13M5) 147148 0 0 0 0 0 0 0 0999 V2000 2.0335 -4.1792 -7.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 -2.8440 -6.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -2.1439 -5.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 -1.8853 -6.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 -1.1757 -5.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 0.2057 -5.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 0.9175 -5.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 2.1462 -5.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 3.2136 -5.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 2.1323 -4.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 3.2638 -3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 3.2944 -2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 4.3823 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 4.2029 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 2.8922 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 2.8058 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 1.4832 2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 0.3125 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 0.1037 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -0.2188 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 0.5751 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 1.9657 1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 2.1476 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 2.8248 -0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 1.6034 0.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 1.8407 -0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8647 2.4226 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 1.5054 0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7609 1.8554 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1469 3.0525 1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5979 0.9989 2.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 -0.0580 3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 0.2876 4.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7098 1.0801 3.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 1.2783 5.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 0.0260 5.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -0.8339 4.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 -2.1220 5.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -2.9540 4.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 -3.9833 4.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 -4.4921 3.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -5.6648 2.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -5.1993 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -6.3439 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -7.2626 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -8.3829 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -3.7343 3.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 -3.9435 3.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 -2.7590 4.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -1.7160 5.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 0.5395 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 0.8599 -2.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 -0.5371 -3.1617 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.9648 -1.3361 -2.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -0.1928 -4.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -1.5002 -3.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -1.0353 -4.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -1.9427 -4.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -1.8006 -2.6847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 -2.5974 -2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 0.9829 -4.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -4.7688 -7.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -4.7805 -6.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -4.0370 -7.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -2.2606 -7.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 -3.0873 -6.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 -1.2560 -5.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -2.9319 -5.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -1.4249 -7.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 -2.9016 -6.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -1.7242 -4.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 -1.0627 -5.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 0.5949 -6.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 4.1885 -5.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 3.1227 -4.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 3.1635 -6.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1502 3.1274 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 4.2007 -3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 2.3052 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 3.5461 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 5.3442 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 4.4555 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 5.0114 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 4.2410 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 2.7237 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 2.0932 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 3.5980 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 3.0242 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 1.5205 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 1.4140 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 0.2436 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -0.6053 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 0.8974 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -0.7990 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -0.4731 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 -1.2658 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 0.5532 3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -0.0229 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 2.3792 2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.6185 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 2.5258 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5387 2.7381 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 3.3611 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2400 1.6199 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3637 0.5469 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6781 -0.7312 3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3824 -0.7829 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4911 0.8341 4.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6524 -0.6797 4.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 2.1040 3.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 0.6831 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 1.8534 5.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 1.9580 4.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 0.3280 6.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -0.5518 6.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -0.3165 4.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 -1.1285 3.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 -1.8292 6.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 -2.7322 5.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -6.3107 2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 -6.3104 2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -4.6231 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -4.5187 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0524 -5.9200 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 -6.9525 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -7.7229 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -6.6904 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -8.5839 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -8.0572 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 -9.3255 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -3.1938 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 -3.8130 4.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -4.9670 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 -1.0565 6.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 -2.2389 5.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 -1.0861 4.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 0.1764 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 -0.2486 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 0.3400 -5.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -0.0275 -3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.0065 -5.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -1.6084 -4.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -2.9753 -4.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -0.7946 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 -2.4368 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -2.2757 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 -3.6779 -2.6397 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 8 10 2 0 10 11 1 0 11 12 1 0 12 13 1 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 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 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 41 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 26 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 59 60 1 0 10 61 1 0 61 6 1 0 49 39 2 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 7 73 1 0 9 74 1 0 9 75 1 0 9 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 21 97 1 0 21 98 1 0 22 99 1 0 22100 1 0 26101 1 6 27102 1 0 27103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 46130 1 0 48131 1 0 48132 1 0 48133 1 0 50134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 55139 1 0 57140 1 0 57141 1 0 58142 1 0 58143 1 0 59144 1 0 60145 1 0 60146 1 0 60147 1 0 M END PDB for HMDB0113824 (PE-NMe(9D5/13M5))HEADER PROTEIN 09-SEP-17 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-SEP-17 0 HETATM 1 C UNK 0 46.864 2.733 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.272 2.215 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 37.038 2.768 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.281 -3.822 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.996 -3.126 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 20.890 -9.748 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 45.333 2.894 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.741 2.054 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 44.427 1.648 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.114 0.647 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 30.020 0.206 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 28.686 -0.564 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 31.353 -0.564 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 27.352 0.206 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 32.687 0.206 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 26.019 -0.564 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.347 -0.564 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.681 0.206 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 34.021 -0.564 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.013 0.206 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.015 -0.564 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 24.685 0.206 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 42.896 1.809 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.583 0.486 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 35.354 0.206 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.680 -0.564 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.348 0.206 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 23.351 -0.564 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 41.991 0.563 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 36.688 -0.564 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.956 -0.921 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 3.346 0.206 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 12.682 -0.564 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 22.018 0.206 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 20.890 -7.081 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.660 -5.747 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 39.689 2.058 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 16.683 0.206 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 18.017 -2.104 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 38.183 1.738 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.345 -2.415 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 1.851 -2.095 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 40.459 0.724 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 18.017 -0.564 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 38.022 0.206 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.425 -1.082 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.012 -0.564 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.016 0.206 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 20.684 -0.564 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 21.660 -8.415 0.000 0.00 0.00 N+0 HETATM 51 O UNK 0 14.016 1.746 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 20.684 -2.104 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 17.810 -4.414 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 19.350 -5.954 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 15.349 -0.564 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 20.890 -4.414 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 19.350 -2.874 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 39.429 -0.420 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 19.350 0.206 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 0.606 0.063 0.000 0.00 0.00 O+0 HETATM 61 P UNK 0 19.350 -4.414 0.000 0.00 0.00 P+0 HETATM 62 H UNK 0 16.683 -1.334 0.000 0.00 0.00 H+0 CONECT 1 7 CONECT 2 8 CONECT 3 40 CONECT 4 41 CONECT 5 42 CONECT 6 50 CONECT 7 1 9 CONECT 8 2 10 CONECT 9 7 23 CONECT 10 8 24 CONECT 11 12 13 CONECT 12 11 14 CONECT 13 11 15 CONECT 14 12 16 CONECT 15 13 19 CONECT 16 14 22 CONECT 17 18 20 CONECT 18 17 21 CONECT 19 15 25 CONECT 20 17 26 CONECT 21 18 27 CONECT 22 16 28 CONECT 23 9 29 CONECT 24 10 31 CONECT 25 19 30 CONECT 26 20 32 CONECT 27 21 33 CONECT 28 22 34 CONECT 29 23 43 CONECT 30 25 45 CONECT 31 24 46 CONECT 32 26 47 CONECT 33 27 48 CONECT 34 28 49 CONECT 35 36 50 CONECT 36 35 56 CONECT 37 40 43 CONECT 38 44 55 CONECT 39 44 57 CONECT 40 3 37 45 CONECT 41 4 42 46 CONECT 42 5 41 47 CONECT 43 29 37 58 CONECT 44 38 39 59 62 CONECT 45 30 40 58 CONECT 46 31 41 60 CONECT 47 32 42 60 CONECT 48 33 51 55 CONECT 49 34 52 59 CONECT 50 6 35 CONECT 51 48 CONECT 52 49 CONECT 53 61 CONECT 54 61 CONECT 55 38 48 CONECT 56 36 61 CONECT 57 39 61 CONECT 58 43 45 CONECT 59 44 49 CONECT 60 46 47 CONECT 61 53 54 56 57 CONECT 62 44 MASTER 0 0 0 0 0 0 0 0 62 0 126 0 END 3D PDB for HMDB0113824 (PE-NMe(9D5/13M5))COMPND HMDB0113824 HETATM 1 C1 UNL 1 2.033 -4.179 -7.250 1.00 0.00 C HETATM 2 C2 UNL 1 1.436 -2.844 -6.864 1.00 0.00 C HETATM 3 C3 UNL 1 2.306 -2.144 -5.840 1.00 0.00 C HETATM 4 C4 UNL 1 3.688 -1.885 -6.349 1.00 0.00 C HETATM 5 C5 UNL 1 4.553 -1.176 -5.373 1.00 0.00 C HETATM 6 C6 UNL 1 4.064 0.206 -5.075 1.00 0.00 C HETATM 7 C7 UNL 1 3.085 0.917 -5.713 1.00 0.00 C HETATM 8 C8 UNL 1 2.989 2.146 -5.074 1.00 0.00 C HETATM 9 C9 UNL 1 2.053 3.214 -5.449 1.00 0.00 C HETATM 10 C10 UNL 1 3.924 2.132 -4.065 1.00 0.00 C HETATM 11 C11 UNL 1 4.185 3.264 -3.100 1.00 0.00 C HETATM 12 C12 UNL 1 3.044 3.294 -2.129 1.00 0.00 C HETATM 13 C13 UNL 1 3.205 4.382 -1.087 1.00 0.00 C HETATM 14 C14 UNL 1 4.428 4.203 -0.253 1.00 0.00 C HETATM 15 C15 UNL 1 4.409 2.892 0.503 1.00 0.00 C HETATM 16 C16 UNL 1 3.235 2.806 1.463 1.00 0.00 C HETATM 17 C17 UNL 1 3.222 1.483 2.194 1.00 0.00 C HETATM 18 C18 UNL 1 3.067 0.313 1.328 1.00 0.00 C HETATM 19 C19 UNL 1 1.834 0.104 0.554 1.00 0.00 C HETATM 20 C20 UNL 1 0.571 -0.219 1.211 1.00 0.00 C HETATM 21 C21 UNL 1 -0.096 0.575 2.218 1.00 0.00 C HETATM 22 C22 UNL 1 -0.521 1.966 1.958 1.00 0.00 C HETATM 23 C23 UNL 1 -1.450 2.148 0.821 1.00 0.00 C HETATM 24 O1 UNL 1 -1.081 2.825 -0.163 1.00 0.00 O HETATM 25 O2 UNL 1 -2.741 1.603 0.767 1.00 0.00 O HETATM 26 C24 UNL 1 -3.575 1.841 -0.363 1.00 0.00 C HETATM 27 C25 UNL 1 -4.865 2.423 0.129 1.00 0.00 C HETATM 28 O3 UNL 1 -5.554 1.505 0.963 1.00 0.00 O HETATM 29 C26 UNL 1 -6.761 1.855 1.533 1.00 0.00 C HETATM 30 O4 UNL 1 -7.147 3.053 1.248 1.00 0.00 O HETATM 31 C27 UNL 1 -7.598 0.999 2.390 1.00 0.00 C HETATM 32 C28 UNL 1 -6.888 -0.058 3.124 1.00 0.00 C HETATM 33 C29 UNL 1 -5.910 0.288 4.164 1.00 0.00 C HETATM 34 C30 UNL 1 -4.710 1.080 3.837 1.00 0.00 C HETATM 35 C31 UNL 1 -3.908 1.278 5.121 1.00 0.00 C HETATM 36 C32 UNL 1 -3.446 0.026 5.761 1.00 0.00 C HETATM 37 C33 UNL 1 -2.550 -0.834 4.964 1.00 0.00 C HETATM 38 C34 UNL 1 -2.184 -2.122 5.715 1.00 0.00 C HETATM 39 C35 UNL 1 -1.270 -2.954 4.889 1.00 0.00 C HETATM 40 O5 UNL 1 -1.578 -3.983 4.176 1.00 0.00 O HETATM 41 C36 UNL 1 -0.551 -4.492 3.565 1.00 0.00 C HETATM 42 C37 UNL 1 -0.457 -5.665 2.654 1.00 0.00 C HETATM 43 C38 UNL 1 -0.313 -5.199 1.212 1.00 0.00 C HETATM 44 C39 UNL 1 -0.215 -6.344 0.267 1.00 0.00 C HETATM 45 C40 UNL 1 -1.401 -7.263 0.262 1.00 0.00 C HETATM 46 C41 UNL 1 -1.194 -8.383 -0.728 1.00 0.00 C HETATM 47 C42 UNL 1 0.571 -3.734 3.894 1.00 0.00 C HETATM 48 C43 UNL 1 1.968 -3.943 3.428 1.00 0.00 C HETATM 49 C44 UNL 1 0.087 -2.759 4.741 1.00 0.00 C HETATM 50 C45 UNL 1 0.947 -1.716 5.357 1.00 0.00 C HETATM 51 C46 UNL 1 -3.792 0.539 -1.125 1.00 0.00 C HETATM 52 O6 UNL 1 -4.612 0.860 -2.230 1.00 0.00 O HETATM 53 P1 UNL 1 -4.878 -0.537 -3.162 1.00 0.00 P HETATM 54 O7 UNL 1 -5.965 -1.336 -2.488 1.00 0.00 O HETATM 55 O8 UNL 1 -5.347 -0.193 -4.728 1.00 0.00 O HETATM 56 O9 UNL 1 -3.470 -1.500 -3.171 1.00 0.00 O HETATM 57 C47 UNL 1 -2.559 -1.035 -4.135 1.00 0.00 C HETATM 58 C48 UNL 1 -1.343 -1.943 -4.039 1.00 0.00 C HETATM 59 N1 UNL 1 -0.841 -1.801 -2.685 1.00 0.00 N HETATM 60 C49 UNL 1 0.334 -2.597 -2.445 1.00 0.00 C HETATM 61 O10 UNL 1 4.521 0.983 -4.107 1.00 0.00 O HETATM 62 H1 UNL 1 1.307 -4.769 -7.829 1.00 0.00 H HETATM 63 H2 UNL 1 2.325 -4.781 -6.366 1.00 0.00 H HETATM 64 H3 UNL 1 2.956 -4.037 -7.863 1.00 0.00 H HETATM 65 H4 UNL 1 1.252 -2.261 -7.765 1.00 0.00 H HETATM 66 H5 UNL 1 0.478 -3.087 -6.321 1.00 0.00 H HETATM 67 H6 UNL 1 1.856 -1.256 -5.392 1.00 0.00 H HETATM 68 H7 UNL 1 2.449 -2.932 -5.019 1.00 0.00 H HETATM 69 H8 UNL 1 3.687 -1.425 -7.362 1.00 0.00 H HETATM 70 H9 UNL 1 4.152 -2.902 -6.512 1.00 0.00 H HETATM 71 H10 UNL 1 4.534 -1.724 -4.394 1.00 0.00 H HETATM 72 H11 UNL 1 5.595 -1.063 -5.729 1.00 0.00 H HETATM 73 H12 UNL 1 2.498 0.595 -6.570 1.00 0.00 H HETATM 74 H13 UNL 1 2.534 4.189 -5.265 1.00 0.00 H HETATM 75 H14 UNL 1 1.058 3.123 -4.968 1.00 0.00 H HETATM 76 H15 UNL 1 1.853 3.163 -6.558 1.00 0.00 H HETATM 77 H16 UNL 1 5.150 3.127 -2.600 1.00 0.00 H HETATM 78 H17 UNL 1 4.132 4.201 -3.702 1.00 0.00 H HETATM 79 H18 UNL 1 2.881 2.305 -1.689 1.00 0.00 H HETATM 80 H19 UNL 1 2.125 3.546 -2.700 1.00 0.00 H HETATM 81 H20 UNL 1 3.314 5.344 -1.639 1.00 0.00 H HETATM 82 H21 UNL 1 2.279 4.455 -0.518 1.00 0.00 H HETATM 83 H22 UNL 1 4.432 5.011 0.513 1.00 0.00 H HETATM 84 H23 UNL 1 5.323 4.241 -0.901 1.00 0.00 H HETATM 85 H24 UNL 1 5.333 2.724 1.074 1.00 0.00 H HETATM 86 H25 UNL 1 4.350 2.093 -0.268 1.00 0.00 H HETATM 87 H26 UNL 1 3.366 3.598 2.218 1.00 0.00 H HETATM 88 H27 UNL 1 2.350 3.024 0.873 1.00 0.00 H HETATM 89 H28 UNL 1 2.535 1.521 3.019 1.00 0.00 H HETATM 90 H29 UNL 1 4.255 1.414 2.660 1.00 0.00 H HETATM 91 H30 UNL 1 4.002 0.244 0.686 1.00 0.00 H HETATM 92 H31 UNL 1 3.187 -0.605 1.993 1.00 0.00 H HETATM 93 H32 UNL 1 1.667 0.897 -0.235 1.00 0.00 H HETATM 94 H33 UNL 1 2.065 -0.799 -0.120 1.00 0.00 H HETATM 95 H34 UNL 1 -0.164 -0.473 0.368 1.00 0.00 H HETATM 96 H35 UNL 1 0.719 -1.266 1.667 1.00 0.00 H HETATM 97 H36 UNL 1 0.457 0.553 3.202 1.00 0.00 H HETATM 98 H37 UNL 1 -1.041 -0.023 2.509 1.00 0.00 H HETATM 99 H38 UNL 1 -1.014 2.379 2.912 1.00 0.00 H HETATM 100 H39 UNL 1 0.331 2.619 1.816 1.00 0.00 H HETATM 101 H40 UNL 1 -3.128 2.526 -1.104 1.00 0.00 H HETATM 102 H41 UNL 1 -5.539 2.738 -0.696 1.00 0.00 H HETATM 103 H42 UNL 1 -4.604 3.361 0.675 1.00 0.00 H HETATM 104 H43 UNL 1 -8.240 1.620 3.079 1.00 0.00 H HETATM 105 H44 UNL 1 -8.364 0.547 1.676 1.00 0.00 H HETATM 106 H45 UNL 1 -7.678 -0.731 3.602 1.00 0.00 H HETATM 107 H46 UNL 1 -6.382 -0.783 2.412 1.00 0.00 H HETATM 108 H47 UNL 1 -6.491 0.834 4.983 1.00 0.00 H HETATM 109 H48 UNL 1 -5.652 -0.680 4.716 1.00 0.00 H HETATM 110 H49 UNL 1 -5.013 2.104 3.545 1.00 0.00 H HETATM 111 H50 UNL 1 -4.080 0.683 3.033 1.00 0.00 H HETATM 112 H51 UNL 1 -4.576 1.853 5.795 1.00 0.00 H HETATM 113 H52 UNL 1 -3.072 1.958 4.856 1.00 0.00 H HETATM 114 H53 UNL 1 -2.882 0.328 6.699 1.00 0.00 H HETATM 115 H54 UNL 1 -4.299 -0.552 6.152 1.00 0.00 H HETATM 116 H55 UNL 1 -1.553 -0.316 4.827 1.00 0.00 H HETATM 117 H56 UNL 1 -2.884 -1.128 3.977 1.00 0.00 H HETATM 118 H57 UNL 1 -1.719 -1.829 6.683 1.00 0.00 H HETATM 119 H58 UNL 1 -3.065 -2.732 5.948 1.00 0.00 H HETATM 120 H59 UNL 1 -1.369 -6.311 2.727 1.00 0.00 H HETATM 121 H60 UNL 1 0.415 -6.310 2.870 1.00 0.00 H HETATM 122 H61 UNL 1 0.651 -4.623 1.110 1.00 0.00 H HETATM 123 H62 UNL 1 -1.135 -4.519 0.937 1.00 0.00 H HETATM 124 H63 UNL 1 -0.052 -5.920 -0.758 1.00 0.00 H HETATM 125 H64 UNL 1 0.686 -6.953 0.480 1.00 0.00 H HETATM 126 H65 UNL 1 -1.510 -7.723 1.254 1.00 0.00 H HETATM 127 H66 UNL 1 -2.300 -6.690 -0.048 1.00 0.00 H HETATM 128 H67 UNL 1 -2.140 -8.584 -1.251 1.00 0.00 H HETATM 129 H68 UNL 1 -0.399 -8.057 -1.451 1.00 0.00 H HETATM 130 H69 UNL 1 -0.869 -9.326 -0.228 1.00 0.00 H HETATM 131 H70 UNL 1 2.282 -3.194 2.688 1.00 0.00 H HETATM 132 H71 UNL 1 2.628 -3.813 4.316 1.00 0.00 H HETATM 133 H72 UNL 1 2.129 -4.967 3.048 1.00 0.00 H HETATM 134 H73 UNL 1 0.398 -1.057 6.035 1.00 0.00 H HETATM 135 H74 UNL 1 1.705 -2.239 6.000 1.00 0.00 H HETATM 136 H75 UNL 1 1.442 -1.086 4.591 1.00 0.00 H HETATM 137 H76 UNL 1 -2.837 0.176 -1.545 1.00 0.00 H HETATM 138 H77 UNL 1 -4.218 -0.249 -0.498 1.00 0.00 H HETATM 139 H78 UNL 1 -4.640 0.340 -5.178 1.00 0.00 H HETATM 140 H79 UNL 1 -2.233 -0.028 -3.861 1.00 0.00 H HETATM 141 H80 UNL 1 -2.981 -1.007 -5.142 1.00 0.00 H HETATM 142 H81 UNL 1 -0.539 -1.608 -4.719 1.00 0.00 H HETATM 143 H82 UNL 1 -1.582 -2.975 -4.300 1.00 0.00 H HETATM 144 H83 UNL 1 -0.559 -0.795 -2.589 1.00 0.00 H HETATM 145 H84 UNL 1 0.677 -2.437 -1.398 1.00 0.00 H HETATM 146 H85 UNL 1 1.193 -2.276 -3.080 1.00 0.00 H HETATM 147 H86 UNL 1 0.186 -3.678 -2.640 1.00 0.00 H CONECT 1 2 62 63 64 CONECT 2 3 65 66 CONECT 3 4 67 68 CONECT 4 5 69 70 CONECT 5 6 71 72 CONECT 6 7 7 61 CONECT 7 8 73 CONECT 8 9 10 10 CONECT 9 74 75 76 CONECT 10 11 61 CONECT 11 12 77 78 CONECT 12 13 79 80 CONECT 13 14 81 82 CONECT 14 15 83 84 CONECT 15 16 85 86 CONECT 16 17 87 88 CONECT 17 18 89 90 CONECT 18 19 91 92 CONECT 19 20 93 94 CONECT 20 21 95 96 CONECT 21 22 97 98 CONECT 22 23 99 100 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 51 101 CONECT 27 28 102 103 CONECT 28 29 CONECT 29 30 30 31 CONECT 31 32 104 105 CONECT 32 33 106 107 CONECT 33 34 108 109 CONECT 34 35 110 111 CONECT 35 36 112 113 CONECT 36 37 114 115 CONECT 37 38 116 117 CONECT 38 39 118 119 CONECT 39 40 49 49 CONECT 40 41 CONECT 41 42 47 47 CONECT 42 43 120 121 CONECT 43 44 122 123 CONECT 44 45 124 125 CONECT 45 46 126 127 CONECT 46 128 129 130 CONECT 47 48 49 CONECT 48 131 132 133 CONECT 49 50 CONECT 50 134 135 136 CONECT 51 52 137 138 CONECT 52 53 CONECT 53 54 54 55 56 CONECT 55 139 CONECT 56 57 CONECT 57 58 140 141 CONECT 58 59 142 143 CONECT 59 60 144 CONECT 60 145 146 147 END SMILES for HMDB0113824 (PE-NMe(9D5/13M5))[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1 INCHI for HMDB0113824 (PE-NMe(9D5/13M5))InChI=1S/C49H86NO10P/c1-7-9-23-29-43-37-40(3)45(58-43)30-25-19-15-13-11-12-14-16-22-28-34-49(52)59-44(39-57-61(53,54)56-36-35-50-6)38-55-48(51)33-27-21-18-17-20-26-32-47-42(5)41(4)46(60-47)31-24-10-8-2/h37,44,50H,7-36,38-39H2,1-6H3,(H,53,54)/t44-/m1/s1 3D Structure for HMDB0113824 (PE-NMe(9D5/13M5)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C49H86NO10P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 880.198 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 879.598934971 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R)-3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C49H86NO10P/c1-7-9-23-29-43-37-40(3)45(58-43)30-25-19-15-13-11-12-14-16-22-28-34-49(52)59-44(39-57-61(53,54)56-36-35-50-6)38-55-48(51)33-27-21-18-17-20-26-32-47-42(5)41(4)46(60-47)31-24-10-8-2/h37,44,50H,7-36,38-39H2,1-6H3,(H,53,54)/t44-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JCMBEJDRJKPDBQ-USYZEHPZSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | This compound 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 |
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Substituents |
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Molecular Framework | Aromatic heteromonocyclic 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |