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Showing metabocard for PE-NMe2(9D3/13D5) (HMDB0114718)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-09-09 02:29:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:25:52 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0114718 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PE-NMe2(9D3/13D5) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PE-NMe2(9D3/13D5) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Dimethylphosphatidylethanolamines 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-NMe2(9D3/13D5), in particular, consists of one chain of 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoic acid at the C-1 position and one chain of 13-(3,4-dimethyl-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 HMDB0114718 (PE-NMe2(9D3/13D5))Mrv1652309091704292D 62 63 0 0 1 0 999 V2000 39.5433 -6.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2334 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2868 -9.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0425 -9.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0351 -6.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2795 -6.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8662 -12.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6287 -13.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7228 -6.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0539 -7.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2379 -6.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5195 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2340 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0906 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9484 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3761 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3735 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0880 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6629 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6590 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8024 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6616 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4174 -6.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3774 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9445 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5169 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9471 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3894 -8.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9325 -7.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2301 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0918 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2314 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2327 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6287 -11.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0412 -10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3748 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0893 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6224 -9.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4294 -8.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6995 -6.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8926 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0893 -8.1612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2099 -8.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1120 -7.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5156 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8063 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9458 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5182 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0412 -12.3671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9458 -6.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5182 -8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9787 -10.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8037 -11.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6603 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6287 -10.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8037 -9.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8037 -7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7619 -7.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5600 -8.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8037 -10.2237 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.3748 -8.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 13 12 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 17 15 1 0 0 0 0 19 18 1 0 0 0 0 20 16 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 17 1 0 0 0 0 24 11 1 0 0 0 0 25 20 1 0 0 0 0 26 21 1 0 0 0 0 27 22 1 0 0 0 0 28 23 1 0 0 0 0 29 10 1 0 0 0 0 30 24 1 0 0 0 0 31 26 1 0 0 0 0 32 25 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 39 3 1 0 0 0 0 40 4 1 0 0 0 0 40 39 1 0 0 0 0 41 5 1 0 0 0 0 42 6 1 0 0 0 0 42 41 1 0 0 0 0 43 37 1 0 0 0 0 43 38 1 0 0 0 0 44 29 1 0 0 0 0 44 39 2 0 0 0 0 45 30 1 0 0 0 0 45 41 2 0 0 0 0 46 31 1 0 0 0 0 46 40 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 7 1 0 0 0 0 50 8 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 37 1 0 0 0 0 55 48 1 0 0 0 0 56 36 1 0 0 0 0 57 38 1 0 0 0 0 43 58 1 6 0 0 0 58 49 1 0 0 0 0 59 44 1 0 0 0 0 59 46 1 0 0 0 0 60 45 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 43 62 1 6 0 0 0 M END 3D MOL for HMDB0114718 (PE-NMe2(9D3/13D5))HMDB0114718 RDKit 3D PE-NMe2(9D3/13D5) 147148 0 0 0 0 0 0 0 0999 V2000 -2.9655 -3.8367 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 -4.2540 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -3.3384 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 -1.8952 2.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 -1.1034 2.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 0.3436 2.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 0.9563 3.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 2.2442 3.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 3.2175 4.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 4.1654 4.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 3.7695 4.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 2.9283 4.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 1.5685 5.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 0.6081 5.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -0.0271 5.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 0.7417 4.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0561 -0.2587 3.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 -0.9452 2.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 0.0351 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -0.7277 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 0.1796 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 1.3400 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -0.1872 -1.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 0.6399 -2.3825 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8348 1.2302 -2.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 0.5761 -2.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 -0.3242 -3.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -0.7313 -4.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -0.9060 -3.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 -2.0230 -4.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.5462 -4.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -3.0555 -2.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 -3.5794 -3.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 -4.0679 -2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8607 -2.9651 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7501 -1.8820 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9290 -0.8272 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3502 0.3517 -0.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6616 1.0979 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1814 2.4759 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 2.5377 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6547 3.9765 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5185 0.3629 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1105 0.8464 2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6735 -0.8484 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5066 -1.9786 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 0.0831 -3.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 0.8920 -4.7835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 0.2120 -6.2287 P 0 0 0 0 0 5 0 0 0 0 0 0 4.0522 -1.2454 -5.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.2311 -7.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 0.9638 -6.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 2.3330 -6.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 2.9093 -7.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 2.6348 -6.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 1.2378 -6.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2219 3.1571 -5.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 2.5400 2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 3.8533 2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 1.3166 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 1.1547 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -3.7816 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3996 -2.8508 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 -4.5872 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -5.2511 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -4.3469 2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -3.6839 2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -3.4010 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -1.5327 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 -1.7637 3.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -1.5782 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -1.2716 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 2.7128 5.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 3.8692 4.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 4.9951 3.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 4.8031 5.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 4.7186 3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 3.2692 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 2.9113 4.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 3.5011 5.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 1.1212 4.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 1.5928 6.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 1.1519 6.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 -0.2329 6.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 -0.5460 4.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -0.9551 5.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 1.4820 3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 1.2398 5.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9385 0.2724 3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3213 -1.0182 4.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 -1.5586 3.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9730 -1.6853 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5805 0.5873 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 0.7134 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 -1.6094 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 -1.1409 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 1.5841 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 2.0010 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 1.9791 -3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 -1.2674 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 -0.0699 -3.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -1.5980 -5.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -2.8048 -3.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -1.8481 -4.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8421 -3.4384 -4.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4617 -2.3395 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -3.9528 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -2.8329 -3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 -4.4617 -3.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 -4.8391 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5433 -4.5779 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3843 -3.3513 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 -2.5532 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3035 -1.4432 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7371 -2.2916 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0324 3.1188 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 2.9334 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 2.1473 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 1.9838 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9214 4.0301 2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5185 4.6107 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 4.3387 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9939 1.9484 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5460 0.3607 3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1915 0.6120 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9419 -2.6524 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3598 -1.5865 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9799 -2.5326 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 0.1074 -3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 -0.9537 -3.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 1.0267 -7.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 2.5041 -7.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 2.8073 -5.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 2.4533 -8.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 3.9938 -7.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7602 1.1272 -6.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2953 0.6759 -7.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2516 0.8299 -5.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8037 4.1797 -5.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5673 2.4838 -4.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2360 3.1817 -4.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 3.7368 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 4.3678 2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 4.5235 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 2.1019 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 0.3276 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 0.8611 0.5499 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 1 0 7 8 1 0 8 9 1 0 9 10 1 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 2 0 21 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 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 39 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 24 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 8 58 2 0 58 59 1 0 58 60 1 0 60 61 1 0 60 6 2 0 45 37 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 9 73 1 0 9 74 1 0 10 75 1 0 10 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 24 97 1 1 25 98 1 0 25 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 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 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 42122 1 0 44123 1 0 44124 1 0 44125 1 0 46126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 51131 1 0 53132 1 0 53133 1 0 54134 1 0 54135 1 0 56136 1 0 56137 1 0 56138 1 0 57139 1 0 57140 1 0 57141 1 0 59142 1 0 59143 1 0 59144 1 0 61145 1 0 61146 1 0 61147 1 0 M END 3D SDF for HMDB0114718 (PE-NMe2(9D3/13D5))Mrv1652309091704292D 62 63 0 0 1 0 999 V2000 39.5433 -6.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2334 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2868 -9.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0425 -9.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0351 -6.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2795 -6.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8662 -12.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6287 -13.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7228 -6.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0539 -7.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2379 -6.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5195 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2340 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0906 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9484 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3761 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3735 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0880 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6629 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6590 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8024 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6616 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4174 -6.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3774 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9445 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5169 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9471 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3894 -8.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9325 -7.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2301 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0918 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2314 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2327 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6287 -11.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0412 -10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3748 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0893 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6224 -9.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4294 -8.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6995 -6.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8926 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0893 -8.1612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2099 -8.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1120 -7.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5156 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8063 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9458 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5182 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0412 -12.3671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9458 -6.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5182 -8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9787 -10.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8037 -11.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6603 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6287 -10.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8037 -9.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8037 -7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7619 -7.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5600 -8.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8037 -10.2237 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.3748 -8.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 13 12 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 17 15 1 0 0 0 0 19 18 1 0 0 0 0 20 16 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 17 1 0 0 0 0 24 11 1 0 0 0 0 25 20 1 0 0 0 0 26 21 1 0 0 0 0 27 22 1 0 0 0 0 28 23 1 0 0 0 0 29 10 1 0 0 0 0 30 24 1 0 0 0 0 31 26 1 0 0 0 0 32 25 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 39 3 1 0 0 0 0 40 4 1 0 0 0 0 40 39 1 0 0 0 0 41 5 1 0 0 0 0 42 6 1 0 0 0 0 42 41 1 0 0 0 0 43 37 1 0 0 0 0 43 38 1 0 0 0 0 44 29 1 0 0 0 0 44 39 2 0 0 0 0 45 30 1 0 0 0 0 45 41 2 0 0 0 0 46 31 1 0 0 0 0 46 40 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 7 1 0 0 0 0 50 8 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 37 1 0 0 0 0 55 48 1 0 0 0 0 56 36 1 0 0 0 0 57 38 1 0 0 0 0 43 58 1 6 0 0 0 58 49 1 0 0 0 0 59 44 1 0 0 0 0 59 46 1 0 0 0 0 60 45 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 43 62 1 6 0 0 0 M END > <DATABASE_ID> HMDB0114718 > <DATABASE_NAME> hmdb > <SMILES> [H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1 > <INCHI_IDENTIFIER> InChI=1S/C49H86NO10P/c1-9-11-24-30-45-41(5)42(6)47(60-45)32-25-20-16-14-12-13-15-17-23-28-34-49(52)58-43(38-57-61(53,54)56-36-35-50(7)8)37-55-48(51)33-27-22-19-18-21-26-31-46-40(4)39(3)44(59-46)29-10-2/h43H,9-38H2,1-8H3,(H,53,54)/t43-/m1/s1 > <INCHI_KEY> ONJWLWKOICKLIT-VZUYHUTRSA-N > <FORMULA> C49H86NO10P > <MOLECULAR_WEIGHT> 880.198 > <EXACT_MASS> 879.598934971 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 147 > <JCHEM_AVERAGE_POLARIZABILITY> 107.15921498822037 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinic acid > <ALOGPS_LOGP> 7.89 > <JCHEM_LOGP> 12.593866519889982 > <ALOGPS_LOGS> -5.53 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8560931544893977 > <JCHEM_PKA_STRONGEST_BASIC> 9.086822072543255 > <JCHEM_POLAR_SURFACE_AREA> 137.88000000000002 > <JCHEM_REFRACTIVITY> 247.46120000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 40 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.58e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy(2-(dimethylamino)ethoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0114718 (PE-NMe2(9D3/13D5))HMDB0114718 RDKit 3D PE-NMe2(9D3/13D5) 147148 0 0 0 0 0 0 0 0999 V2000 -2.9655 -3.8367 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 -4.2540 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -3.3384 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 -1.8952 2.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 -1.1034 2.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 0.3436 2.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 0.9563 3.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 2.2442 3.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 3.2175 4.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 4.1654 4.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 3.7695 4.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 2.9283 4.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 1.5685 5.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 0.6081 5.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -0.0271 5.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 0.7417 4.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0561 -0.2587 3.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 -0.9452 2.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 0.0351 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -0.7277 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 0.1796 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 1.3400 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -0.1872 -1.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 0.6399 -2.3825 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8348 1.2302 -2.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 0.5761 -2.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 -0.3242 -3.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -0.7313 -4.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -0.9060 -3.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 -2.0230 -4.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.5462 -4.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -3.0555 -2.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 -3.5794 -3.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 -4.0679 -2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8607 -2.9651 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7501 -1.8820 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9290 -0.8272 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3502 0.3517 -0.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6616 1.0979 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1814 2.4759 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 2.5377 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6547 3.9765 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5185 0.3629 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1105 0.8464 2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6735 -0.8484 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5066 -1.9786 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 0.0831 -3.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 0.8920 -4.7835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 0.2120 -6.2287 P 0 0 0 0 0 5 0 0 0 0 0 0 4.0522 -1.2454 -5.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.2311 -7.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 0.9638 -6.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 2.3330 -6.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 2.9093 -7.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 2.6348 -6.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 1.2378 -6.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2219 3.1571 -5.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 2.5400 2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 3.8533 2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 1.3166 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 1.1547 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -3.7816 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3996 -2.8508 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 -4.5872 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -5.2511 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -4.3469 2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -3.6839 2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -3.4010 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -1.5327 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 -1.7637 3.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -1.5782 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -1.2716 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 2.7128 5.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 3.8692 4.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 4.9951 3.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 4.8031 5.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 4.7186 3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 3.2692 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 2.9113 4.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 3.5011 5.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 1.1212 4.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 1.5928 6.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 1.1519 6.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 -0.2329 6.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 -0.5460 4.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -0.9551 5.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 1.4820 3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 1.2398 5.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9385 0.2724 3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3213 -1.0182 4.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 -1.5586 3.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9730 -1.6853 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5805 0.5873 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 0.7134 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 -1.6094 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 -1.1409 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 1.5841 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 2.0010 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 1.9791 -3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 -1.2674 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 -0.0699 -3.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -1.5980 -5.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -2.8048 -3.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -1.8481 -4.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8421 -3.4384 -4.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4617 -2.3395 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -3.9528 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -2.8329 -3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 -4.4617 -3.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 -4.8391 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5433 -4.5779 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3843 -3.3513 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 -2.5532 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3035 -1.4432 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7371 -2.2916 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0324 3.1188 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 2.9334 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 2.1473 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 1.9838 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9214 4.0301 2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5185 4.6107 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 4.3387 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9939 1.9484 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5460 0.3607 3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1915 0.6120 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9419 -2.6524 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3598 -1.5865 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9799 -2.5326 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 0.1074 -3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 -0.9537 -3.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 1.0267 -7.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 2.5041 -7.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 2.8073 -5.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 2.4533 -8.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 3.9938 -7.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7602 1.1272 -6.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2953 0.6759 -7.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2516 0.8299 -5.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8037 4.1797 -5.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5673 2.4838 -4.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2360 3.1817 -4.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 3.7368 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 4.3678 2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 4.5235 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 2.1019 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 0.3276 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 0.8611 0.5499 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 1 0 7 8 1 0 8 9 1 0 9 10 1 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 2 0 21 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 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 39 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 24 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 8 58 2 0 58 59 1 0 58 60 1 0 60 61 1 0 60 6 2 0 45 37 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 9 73 1 0 9 74 1 0 10 75 1 0 10 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 24 97 1 1 25 98 1 0 25 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 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 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 42122 1 0 44123 1 0 44124 1 0 44125 1 0 46126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 51131 1 0 53132 1 0 53133 1 0 54134 1 0 54135 1 0 56136 1 0 56137 1 0 56138 1 0 57139 1 0 57140 1 0 57141 1 0 59142 1 0 59143 1 0 59144 1 0 61145 1 0 61146 1 0 61147 1 0 M END PDB for HMDB0114718 (PE-NMe2(9D3/13D5))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 73.814 -11.937 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 22.836 -14.023 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 26.669 -18.493 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 29.946 -17.796 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 67.265 -11.206 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 63.988 -11.902 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 50.150 -23.085 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 47.840 -24.419 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 72.283 -11.776 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 24.367 -14.184 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 71.377 -13.022 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 56.970 -14.464 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 55.636 -15.234 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 58.303 -15.234 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 54.302 -14.464 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 59.637 -14.464 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 52.969 -15.234 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 34.297 -15.234 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 35.631 -14.464 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 60.971 -15.234 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 32.963 -14.464 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 36.965 -15.234 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 51.635 -14.464 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 69.846 -12.861 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 62.304 -14.464 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 31.630 -15.234 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 38.298 -14.464 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 50.301 -15.234 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 24.994 -15.591 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 68.941 -14.107 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 30.296 -14.464 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 63.638 -15.234 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 39.632 -15.234 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 48.968 -14.464 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 47.840 -21.752 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 48.610 -20.418 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 43.633 -14.464 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 44.967 -16.774 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 27.295 -17.086 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.801 -16.766 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 66.639 -12.612 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 65.133 -12.933 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 44.967 -15.234 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 26.525 -15.752 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 67.409 -13.946 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 28.962 -15.234 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 64.972 -14.464 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 40.966 -14.464 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 47.634 -15.234 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 48.610 -23.085 0.000 0.00 0.00 N+0 HETATM 51 O UNK 0 40.966 -12.924 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 47.634 -16.774 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 44.760 -19.084 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 46.300 -20.624 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 42.299 -15.234 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 47.840 -19.084 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 46.300 -17.544 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 46.300 -14.464 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 27.556 -14.608 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 66.379 -15.091 0.000 0.00 0.00 O+0 HETATM 61 P UNK 0 46.300 -19.084 0.000 0.00 0.00 P+0 HETATM 62 H UNK 0 43.633 -16.004 0.000 0.00 0.00 H+0 CONECT 1 9 CONECT 2 10 CONECT 3 39 CONECT 4 40 CONECT 5 41 CONECT 6 42 CONECT 7 50 CONECT 8 50 CONECT 9 1 11 CONECT 10 2 29 CONECT 11 9 24 CONECT 12 13 14 CONECT 13 12 15 CONECT 14 12 16 CONECT 15 13 17 CONECT 16 14 20 CONECT 17 15 23 CONECT 18 19 21 CONECT 19 18 22 CONECT 20 16 25 CONECT 21 18 26 CONECT 22 19 27 CONECT 23 17 28 CONECT 24 11 30 CONECT 25 20 32 CONECT 26 21 31 CONECT 27 22 33 CONECT 28 23 34 CONECT 29 10 44 CONECT 30 24 45 CONECT 31 26 46 CONECT 32 25 47 CONECT 33 27 48 CONECT 34 28 49 CONECT 35 36 50 CONECT 36 35 56 CONECT 37 43 55 CONECT 38 43 57 CONECT 39 3 40 44 CONECT 40 4 39 46 CONECT 41 5 42 45 CONECT 42 6 41 47 CONECT 43 37 38 58 62 CONECT 44 29 39 59 CONECT 45 30 41 60 CONECT 46 31 40 59 CONECT 47 32 42 60 CONECT 48 33 51 55 CONECT 49 34 52 58 CONECT 50 7 8 35 CONECT 51 48 CONECT 52 49 CONECT 53 61 CONECT 54 61 CONECT 55 37 48 CONECT 56 36 61 CONECT 57 38 61 CONECT 58 43 49 CONECT 59 44 46 CONECT 60 45 47 CONECT 61 53 54 56 57 CONECT 62 43 MASTER 0 0 0 0 0 0 0 0 62 0 126 0 END 3D PDB for HMDB0114718 (PE-NMe2(9D3/13D5))COMPND HMDB0114718 HETATM 1 C1 UNL 1 -2.966 -3.837 0.935 1.00 0.00 C HETATM 2 C2 UNL 1 -2.029 -4.254 2.053 1.00 0.00 C HETATM 3 C3 UNL 1 -0.830 -3.338 2.121 1.00 0.00 C HETATM 4 C4 UNL 1 -1.198 -1.895 2.395 1.00 0.00 C HETATM 5 C5 UNL 1 0.078 -1.103 2.394 1.00 0.00 C HETATM 6 C6 UNL 1 -0.103 0.344 2.673 1.00 0.00 C HETATM 7 O1 UNL 1 0.218 0.956 3.772 1.00 0.00 O HETATM 8 C7 UNL 1 -0.048 2.244 3.749 1.00 0.00 C HETATM 9 C8 UNL 1 0.214 3.218 4.867 1.00 0.00 C HETATM 10 C9 UNL 1 1.308 4.165 4.585 1.00 0.00 C HETATM 11 C10 UNL 1 2.632 3.770 4.178 1.00 0.00 C HETATM 12 C11 UNL 1 3.558 2.928 4.994 1.00 0.00 C HETATM 13 C12 UNL 1 3.073 1.569 5.341 1.00 0.00 C HETATM 14 C13 UNL 1 3.993 0.608 5.992 1.00 0.00 C HETATM 15 C14 UNL 1 5.063 -0.027 5.194 1.00 0.00 C HETATM 16 C15 UNL 1 6.129 0.742 4.566 1.00 0.00 C HETATM 17 C16 UNL 1 7.056 -0.259 3.827 1.00 0.00 C HETATM 18 C17 UNL 1 6.265 -0.945 2.736 1.00 0.00 C HETATM 19 C18 UNL 1 5.759 0.035 1.713 1.00 0.00 C HETATM 20 C19 UNL 1 4.917 -0.728 0.683 1.00 0.00 C HETATM 21 C20 UNL 1 4.492 0.180 -0.392 1.00 0.00 C HETATM 22 O2 UNL 1 4.985 1.340 -0.500 1.00 0.00 O HETATM 23 O3 UNL 1 3.550 -0.187 -1.327 1.00 0.00 O HETATM 24 C21 UNL 1 3.160 0.640 -2.382 1.00 0.00 C HETATM 25 C22 UNL 1 1.835 1.230 -2.435 1.00 0.00 C HETATM 26 O4 UNL 1 0.641 0.576 -2.460 1.00 0.00 O HETATM 27 C23 UNL 1 0.073 -0.324 -3.286 1.00 0.00 C HETATM 28 O5 UNL 1 0.744 -0.731 -4.265 1.00 0.00 O HETATM 29 C24 UNL 1 -1.303 -0.906 -3.178 1.00 0.00 C HETATM 30 C25 UNL 1 -1.488 -2.023 -4.174 1.00 0.00 C HETATM 31 C26 UNL 1 -2.860 -2.546 -4.236 1.00 0.00 C HETATM 32 C27 UNL 1 -3.471 -3.056 -2.973 1.00 0.00 C HETATM 33 C28 UNL 1 -4.864 -3.579 -3.287 1.00 0.00 C HETATM 34 C29 UNL 1 -5.601 -4.068 -2.068 1.00 0.00 C HETATM 35 C30 UNL 1 -5.861 -2.965 -1.063 1.00 0.00 C HETATM 36 C31 UNL 1 -6.750 -1.882 -1.680 1.00 0.00 C HETATM 37 C32 UNL 1 -6.929 -0.827 -0.635 1.00 0.00 C HETATM 38 O6 UNL 1 -6.350 0.352 -0.690 1.00 0.00 O HETATM 39 C33 UNL 1 -6.662 1.098 0.336 1.00 0.00 C HETATM 40 C34 UNL 1 -6.181 2.476 0.577 1.00 0.00 C HETATM 41 C35 UNL 1 -5.083 2.538 1.620 1.00 0.00 C HETATM 42 C36 UNL 1 -4.655 3.976 1.792 1.00 0.00 C HETATM 43 C37 UNL 1 -7.519 0.363 1.146 1.00 0.00 C HETATM 44 C38 UNL 1 -8.111 0.846 2.444 1.00 0.00 C HETATM 45 C39 UNL 1 -7.674 -0.848 0.514 1.00 0.00 C HETATM 46 C40 UNL 1 -8.507 -1.979 0.999 1.00 0.00 C HETATM 47 C41 UNL 1 3.614 0.083 -3.724 1.00 0.00 C HETATM 48 O7 UNL 1 3.244 0.892 -4.784 1.00 0.00 O HETATM 49 P1 UNL 1 3.727 0.212 -6.229 1.00 0.00 P HETATM 50 O8 UNL 1 4.052 -1.245 -5.976 1.00 0.00 O HETATM 51 O9 UNL 1 2.475 0.231 -7.373 1.00 0.00 O HETATM 52 O10 UNL 1 5.106 0.964 -6.807 1.00 0.00 O HETATM 53 C42 UNL 1 4.919 2.333 -6.908 1.00 0.00 C HETATM 54 C43 UNL 1 6.210 2.909 -7.486 1.00 0.00 C HETATM 55 N1 UNL 1 7.328 2.635 -6.656 1.00 0.00 N HETATM 56 C44 UNL 1 7.655 1.238 -6.639 1.00 0.00 C HETATM 57 C45 UNL 1 7.222 3.157 -5.327 1.00 0.00 C HETATM 58 C46 UNL 1 -0.598 2.540 2.534 1.00 0.00 C HETATM 59 C47 UNL 1 -1.058 3.853 2.061 1.00 0.00 C HETATM 60 C48 UNL 1 -0.628 1.317 1.853 1.00 0.00 C HETATM 61 C49 UNL 1 -1.150 1.155 0.472 1.00 0.00 C HETATM 62 H1 UNL 1 -2.389 -3.782 -0.043 1.00 0.00 H HETATM 63 H2 UNL 1 -3.400 -2.851 1.090 1.00 0.00 H HETATM 64 H3 UNL 1 -3.757 -4.587 0.770 1.00 0.00 H HETATM 65 H4 UNL 1 -1.644 -5.251 1.769 1.00 0.00 H HETATM 66 H5 UNL 1 -2.583 -4.347 2.985 1.00 0.00 H HETATM 67 H6 UNL 1 -0.214 -3.684 2.984 1.00 0.00 H HETATM 68 H7 UNL 1 -0.251 -3.401 1.206 1.00 0.00 H HETATM 69 H8 UNL 1 -1.795 -1.533 1.506 1.00 0.00 H HETATM 70 H9 UNL 1 -1.814 -1.764 3.291 1.00 0.00 H HETATM 71 H10 UNL 1 0.759 -1.578 3.158 1.00 0.00 H HETATM 72 H11 UNL 1 0.605 -1.272 1.427 1.00 0.00 H HETATM 73 H12 UNL 1 0.317 2.713 5.818 1.00 0.00 H HETATM 74 H13 UNL 1 -0.742 3.869 4.941 1.00 0.00 H HETATM 75 H14 UNL 1 0.939 4.995 3.869 1.00 0.00 H HETATM 76 H15 UNL 1 1.430 4.803 5.542 1.00 0.00 H HETATM 77 H16 UNL 1 3.253 4.719 3.919 1.00 0.00 H HETATM 78 H17 UNL 1 2.654 3.269 3.145 1.00 0.00 H HETATM 79 H18 UNL 1 4.574 2.911 4.589 1.00 0.00 H HETATM 80 H19 UNL 1 3.717 3.501 5.991 1.00 0.00 H HETATM 81 H20 UNL 1 2.700 1.121 4.349 1.00 0.00 H HETATM 82 H21 UNL 1 2.154 1.593 6.003 1.00 0.00 H HETATM 83 H22 UNL 1 4.521 1.152 6.841 1.00 0.00 H HETATM 84 H23 UNL 1 3.428 -0.233 6.490 1.00 0.00 H HETATM 85 H24 UNL 1 4.483 -0.546 4.345 1.00 0.00 H HETATM 86 H25 UNL 1 5.464 -0.955 5.736 1.00 0.00 H HETATM 87 H26 UNL 1 5.887 1.482 3.804 1.00 0.00 H HETATM 88 H27 UNL 1 6.753 1.240 5.328 1.00 0.00 H HETATM 89 H28 UNL 1 7.938 0.272 3.456 1.00 0.00 H HETATM 90 H29 UNL 1 7.321 -1.018 4.574 1.00 0.00 H HETATM 91 H30 UNL 1 5.481 -1.559 3.148 1.00 0.00 H HETATM 92 H31 UNL 1 6.973 -1.685 2.222 1.00 0.00 H HETATM 93 H32 UNL 1 6.581 0.587 1.240 1.00 0.00 H HETATM 94 H33 UNL 1 5.034 0.713 2.209 1.00 0.00 H HETATM 95 H34 UNL 1 5.486 -1.609 0.299 1.00 0.00 H HETATM 96 H35 UNL 1 4.051 -1.141 1.235 1.00 0.00 H HETATM 97 H36 UNL 1 3.862 1.584 -2.263 1.00 0.00 H HETATM 98 H37 UNL 1 1.747 2.001 -1.579 1.00 0.00 H HETATM 99 H38 UNL 1 1.839 1.979 -3.329 1.00 0.00 H HETATM 100 H39 UNL 1 -1.528 -1.267 -2.162 1.00 0.00 H HETATM 101 H40 UNL 1 -1.997 -0.070 -3.391 1.00 0.00 H HETATM 102 H41 UNL 1 -1.141 -1.598 -5.160 1.00 0.00 H HETATM 103 H42 UNL 1 -0.716 -2.805 -3.955 1.00 0.00 H HETATM 104 H43 UNL 1 -3.568 -1.848 -4.775 1.00 0.00 H HETATM 105 H44 UNL 1 -2.842 -3.438 -4.945 1.00 0.00 H HETATM 106 H45 UNL 1 -3.462 -2.339 -2.151 1.00 0.00 H HETATM 107 H46 UNL 1 -2.896 -3.953 -2.643 1.00 0.00 H HETATM 108 H47 UNL 1 -5.475 -2.833 -3.818 1.00 0.00 H HETATM 109 H48 UNL 1 -4.805 -4.462 -3.980 1.00 0.00 H HETATM 110 H49 UNL 1 -4.982 -4.839 -1.573 1.00 0.00 H HETATM 111 H50 UNL 1 -6.543 -4.578 -2.366 1.00 0.00 H HETATM 112 H51 UNL 1 -6.384 -3.351 -0.180 1.00 0.00 H HETATM 113 H52 UNL 1 -4.887 -2.553 -0.761 1.00 0.00 H HETATM 114 H53 UNL 1 -6.304 -1.443 -2.595 1.00 0.00 H HETATM 115 H54 UNL 1 -7.737 -2.292 -1.954 1.00 0.00 H HETATM 116 H55 UNL 1 -7.032 3.119 0.950 1.00 0.00 H HETATM 117 H56 UNL 1 -5.818 2.933 -0.356 1.00 0.00 H HETATM 118 H57 UNL 1 -5.391 2.147 2.594 1.00 0.00 H HETATM 119 H58 UNL 1 -4.199 1.984 1.191 1.00 0.00 H HETATM 120 H59 UNL 1 -3.921 4.030 2.629 1.00 0.00 H HETATM 121 H60 UNL 1 -5.518 4.611 2.047 1.00 0.00 H HETATM 122 H61 UNL 1 -4.114 4.339 0.902 1.00 0.00 H HETATM 123 H62 UNL 1 -7.994 1.948 2.479 1.00 0.00 H HETATM 124 H63 UNL 1 -7.546 0.361 3.267 1.00 0.00 H HETATM 125 H64 UNL 1 -9.192 0.612 2.512 1.00 0.00 H HETATM 126 H65 UNL 1 -7.942 -2.652 1.673 1.00 0.00 H HETATM 127 H66 UNL 1 -9.360 -1.586 1.625 1.00 0.00 H HETATM 128 H67 UNL 1 -8.980 -2.533 0.172 1.00 0.00 H HETATM 129 H68 UNL 1 4.765 0.107 -3.752 1.00 0.00 H HETATM 130 H69 UNL 1 3.329 -0.954 -3.849 1.00 0.00 H HETATM 131 H70 UNL 1 1.886 1.027 -7.275 1.00 0.00 H HETATM 132 H71 UNL 1 4.081 2.504 -7.619 1.00 0.00 H HETATM 133 H72 UNL 1 4.743 2.807 -5.910 1.00 0.00 H HETATM 134 H73 UNL 1 6.340 2.453 -8.496 1.00 0.00 H HETATM 135 H74 UNL 1 6.021 3.994 -7.608 1.00 0.00 H HETATM 136 H75 UNL 1 8.760 1.127 -6.545 1.00 0.00 H HETATM 137 H76 UNL 1 7.295 0.676 -7.516 1.00 0.00 H HETATM 138 H77 UNL 1 7.252 0.830 -5.672 1.00 0.00 H HETATM 139 H78 UNL 1 6.804 4.180 -5.293 1.00 0.00 H HETATM 140 H79 UNL 1 6.567 2.484 -4.713 1.00 0.00 H HETATM 141 H80 UNL 1 8.236 3.182 -4.846 1.00 0.00 H HETATM 142 H81 UNL 1 -1.809 3.737 1.253 1.00 0.00 H HETATM 143 H82 UNL 1 -1.553 4.368 2.912 1.00 0.00 H HETATM 144 H83 UNL 1 -0.227 4.524 1.741 1.00 0.00 H HETATM 145 H84 UNL 1 -1.115 2.102 -0.064 1.00 0.00 H HETATM 146 H85 UNL 1 -0.555 0.328 0.026 1.00 0.00 H HETATM 147 H86 UNL 1 -2.234 0.861 0.550 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 60 60 CONECT 7 8 CONECT 8 9 58 58 CONECT 9 10 73 74 CONECT 10 11 75 76 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 22 23 CONECT 23 24 CONECT 24 25 47 97 CONECT 25 26 98 99 CONECT 26 27 CONECT 27 28 28 29 CONECT 29 30 100 101 CONECT 30 31 102 103 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 45 45 CONECT 38 39 CONECT 39 40 43 43 CONECT 40 41 116 117 CONECT 41 42 118 119 CONECT 42 120 121 122 CONECT 43 44 45 CONECT 44 123 124 125 CONECT 45 46 CONECT 46 126 127 128 CONECT 47 48 129 130 CONECT 48 49 CONECT 49 50 50 51 52 CONECT 51 131 CONECT 52 53 CONECT 53 54 132 133 CONECT 54 55 134 135 CONECT 55 56 57 CONECT 56 136 137 138 CONECT 57 139 140 141 CONECT 58 59 60 CONECT 59 142 143 144 CONECT 60 61 CONECT 61 145 146 147 END SMILES for HMDB0114718 (PE-NMe2(9D3/13D5))[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1 INCHI for HMDB0114718 (PE-NMe2(9D3/13D5))InChI=1S/C49H86NO10P/c1-9-11-24-30-45-41(5)42(6)47(60-45)32-25-20-16-14-12-13-15-17-23-28-34-49(52)58-43(38-57-61(53,54)56-36-35-50(7)8)37-55-48(51)33-27-22-19-18-21-26-31-46-40(4)39(3)44(59-46)29-10-2/h43H,9-38H2,1-8H3,(H,53,54)/t43-/m1/s1 3D Structure for HMDB0114718 (PE-NMe2(9D3/13D5)) | 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Synonyms |
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Chemical Formula | C49H86NO10P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 880.198 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 879.598934971 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy(2-(dimethylamino)ethoxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C49H86NO10P/c1-9-11-24-30-45-41(5)42(6)47(60-45)32-25-20-16-14-12-13-15-17-23-28-34-49(52)58-43(38-57-61(53,54)56-36-35-50(7)8)37-55-48(51)33-27-22-19-18-21-26-31-46-40(4)39(3)44(59-46)29-10-2/h43H,9-38H2,1-8H3,(H,53,54)/t43-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ONJWLWKOICKLIT-VZUYHUTRSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | This compound belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine 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 | Dimethylphosphatidylethanolamines | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |