Showing metabocard for PE-NMe(11M5/11M3) (HMDB0113785)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-09-09 00:06:21 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:25:15 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0113785 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PE-NMe(11M5/11M3) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PE-NMe(11M5/11M3) 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(11M5/11M3), in particular, consists of one chain of 11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid at the C-1 position and one chain of 11-(3-methyl-5-propylfuran-2-yl)undecanoic 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 HMDB0113785 (PE-NMe(11M5/11M3))Mrv1652309091702062D 59 60 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 16.0425 -9.5337 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 23.2643 -2.8283 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 31.2340 -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 30.5195 -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 31.9484 -7.7487 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 29.8050 -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 17.6590 -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 29.0906 -7.7487 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 37.4174 -6.8899 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 33.3774 -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 21.9458 -7.7487 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 27.6616 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6603 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2643 -4.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8518 -4.9717 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 35.6995 -6.7566 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 24.8037 -6.9237 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 34.8926 -6.9282 0.0000 C 0 0 0 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 24.8037 -7.7487 0.0000 C 0 0 2 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 26.9471 -8.1612 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 22.8518 -3.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9471 -8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3748 -6.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9143 -5.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0893 -4.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2327 -7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2643 -5.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0893 -6.5112 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 24.0893 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0893 -5.6862 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.5182 -7.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 21 8 1 0 0 0 0 22 17 1 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 20 1 0 0 0 0 26 7 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 24 1 0 0 0 0 31 25 1 0 0 0 0 33 32 1 0 0 0 0 38 3 1 0 0 0 0 38 34 1 0 0 0 0 39 4 1 0 0 0 0 39 35 1 0 0 0 0 40 26 1 0 0 0 0 40 34 2 0 0 0 0 41 27 1 0 0 0 0 41 35 2 0 0 0 0 42 36 1 0 0 0 0 42 37 1 0 0 0 0 43 28 1 0 0 0 0 43 38 2 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 46 31 1 0 0 0 0 47 5 1 0 0 0 0 47 32 1 0 0 0 0 48 45 2 0 0 0 0 49 46 2 0 0 0 0 52 36 1 0 0 0 0 52 45 1 0 0 0 0 53 33 1 0 0 0 0 54 37 1 0 0 0 0 55 40 1 0 0 0 0 55 43 1 0 0 0 0 56 41 1 0 0 0 0 56 44 1 0 0 0 0 42 57 1 6 0 0 0 57 46 1 0 0 0 0 58 50 1 0 0 0 0 58 51 2 0 0 0 0 58 53 1 0 0 0 0 58 54 1 0 0 0 0 42 59 1 6 0 0 0 M END 3D MOL for HMDB0113785 (PE-NMe(11M5/11M3))HMDB0113785 RDKit 3D PE-NMe(11M5/11M3) 138139 0 0 0 0 0 0 0 0999 V2000 -5.9331 2.9893 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6501 3.7762 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 3.2134 -2.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 4.0181 -3.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 3.5802 -4.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 4.4926 -4.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 5.6866 -4.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 6.2154 -4.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 7.4967 -4.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 5.2987 -3.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 5.4336 -2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 6.4556 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 6.0322 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 7.0925 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 6.7212 1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 5.4462 2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 5.3153 3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 5.5380 2.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 4.8520 1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5629 3.4071 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 2.4640 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 2.7949 1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 1.1466 2.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 0.3126 2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -1.0410 2.7961 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7178 -1.7755 2.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 -2.9954 2.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1518 -3.9273 2.3772 P 0 0 0 0 0 5 0 0 0 0 0 0 4.9295 -5.4047 2.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -3.8480 0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -3.5020 3.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8214 -2.1603 3.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1988 -1.8784 3.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 -0.4366 3.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 0.0582 4.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -1.8361 2.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 -2.4069 3.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -2.2511 4.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 -3.2250 3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -3.0726 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -3.7609 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -5.2421 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1499 -5.8659 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 -5.3110 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6424 -5.9057 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7119 -5.6309 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7855 -4.1466 -1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8709 -3.9528 -2.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 -4.4882 -3.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 -5.6531 -4.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 -5.8215 -4.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -6.9617 -5.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 -7.9725 -4.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 -7.3822 -3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 -4.6983 -4.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 -3.8531 -3.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -2.5193 -3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 4.2981 -3.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 2.8299 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7108 3.5943 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 2.0423 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 3.6975 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 4.8620 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 2.1606 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3671 3.2818 -3.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 5.0874 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 4.0442 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 2.5521 -3.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 3.6889 -5.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 6.1533 -5.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 7.3999 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 8.3447 -4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 7.7704 -5.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 5.8295 -3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 4.4583 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 6.4859 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 7.4577 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 5.0315 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 5.9649 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 7.3745 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 8.0024 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 6.7871 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 7.5447 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 5.3583 2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 4.5563 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 6.0405 4.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 4.3201 3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 5.3883 3.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 6.6621 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 5.0272 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 5.4039 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 3.2417 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 3.1156 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 0.8202 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 0.2899 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 -0.9491 3.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -1.9694 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -1.1004 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -4.4969 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 -1.6668 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 -1.6871 3.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -2.3466 4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0068 -2.1816 3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9634 -0.0067 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 0.3321 4.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7381 0.9803 5.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1396 -0.7001 5.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 -2.7765 3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -4.2605 3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -3.3675 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 -1.9656 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -3.5777 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -3.2787 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 -5.7207 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -5.4897 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1089 -6.9432 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -5.7205 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 -4.2141 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4582 -5.5662 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7538 -6.9760 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5242 -5.4046 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 -6.1027 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6639 -6.0822 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6889 -3.7500 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 -3.5953 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 -2.8701 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 -4.4868 -3.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 -6.6046 -6.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 -7.4204 -6.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 -8.8396 -5.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 -8.3682 -3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 -6.9569 -2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 -6.6358 -4.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -8.2148 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -4.5171 -4.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 -1.7617 -3.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 -2.5998 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 -2.2004 -3.5602 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 25 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 51 55 2 0 55 56 1 0 56 57 1 0 10 58 1 0 58 6 1 0 56 49 2 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 7 70 1 0 9 71 1 0 9 72 1 0 9 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 24 94 1 0 24 95 1 0 25 96 1 1 26 97 1 0 26 98 1 0 30 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 35105 1 0 35106 1 0 35107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 52128 1 0 52129 1 0 53130 1 0 53131 1 0 54132 1 0 54133 1 0 54134 1 0 55135 1 0 57136 1 0 57137 1 0 57138 1 0 M END 3D SDF for HMDB0113785 (PE-NMe(11M5/11M3))Mrv1652309091702062D 59 60 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 16.0425 -9.5337 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 23.2643 -2.8283 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 31.2340 -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 30.5195 -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 31.9484 -7.7487 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 29.8050 -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 17.6590 -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 29.0906 -7.7487 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 37.4174 -6.8899 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 33.3774 -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 21.9458 -7.7487 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 27.6616 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6603 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2643 -4.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8518 -4.9717 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 35.6995 -6.7566 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 24.8037 -6.9237 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 34.8926 -6.9282 0.0000 C 0 0 0 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 24.8037 -7.7487 0.0000 C 0 0 2 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 26.9471 -8.1612 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 22.8518 -3.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9471 -8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3748 -6.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9143 -5.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0893 -4.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2327 -7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2643 -5.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0893 -6.5112 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 24.0893 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0893 -5.6862 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.5182 -7.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 21 8 1 0 0 0 0 22 17 1 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 20 1 0 0 0 0 26 7 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 24 1 0 0 0 0 31 25 1 0 0 0 0 33 32 1 0 0 0 0 38 3 1 0 0 0 0 38 34 1 0 0 0 0 39 4 1 0 0 0 0 39 35 1 0 0 0 0 40 26 1 0 0 0 0 40 34 2 0 0 0 0 41 27 1 0 0 0 0 41 35 2 0 0 0 0 42 36 1 0 0 0 0 42 37 1 0 0 0 0 43 28 1 0 0 0 0 43 38 2 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 46 31 1 0 0 0 0 47 5 1 0 0 0 0 47 32 1 0 0 0 0 48 45 2 0 0 0 0 49 46 2 0 0 0 0 52 36 1 0 0 0 0 52 45 1 0 0 0 0 53 33 1 0 0 0 0 54 37 1 0 0 0 0 55 40 1 0 0 0 0 55 43 1 0 0 0 0 56 41 1 0 0 0 0 56 44 1 0 0 0 0 42 57 1 6 0 0 0 57 46 1 0 0 0 0 58 50 1 0 0 0 0 58 51 2 0 0 0 0 58 53 1 0 0 0 0 58 54 1 0 0 0 0 42 59 1 6 0 0 0 M END > <DATABASE_ID> HMDB0113785 > <DATABASE_NAME> hmdb > <SMILES> [H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCC)O1 > <INCHI_IDENTIFIER> InChI=1S/C46H80NO10P/c1-6-8-21-27-41-35-39(4)44(56-41)29-23-18-13-9-11-15-19-24-30-45(48)52-36-42(37-54-58(50,51)53-33-32-47-5)57-46(49)31-25-20-16-12-10-14-17-22-28-43-38(3)34-40(55-43)26-7-2/h34-35,42,47H,6-33,36-37H2,1-5H3,(H,50,51)/t42-/m1/s1 > <INCHI_KEY> DKRFYCVSWCFPNW-HUESYALOSA-N > <FORMULA> C46H80NO10P > <MOLECULAR_WEIGHT> 838.117 > <EXACT_MASS> 837.551984778 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 138 > <JCHEM_AVERAGE_POLARIZABILITY> 102.8767357396808 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R)-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid > <ALOGPS_LOGP> 7.70 > <JCHEM_LOGP> 11.443619373583957 > <ALOGPS_LOGS> -5.55 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8562038678038975 > <JCHEM_PKA_STRONGEST_BASIC> 10.045225536700048 > <JCHEM_POLAR_SURFACE_AREA> 146.67 > <JCHEM_REFRACTIVITY> 232.08410000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 40 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.38e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0113785 (PE-NMe(11M5/11M3))HMDB0113785 RDKit 3D PE-NMe(11M5/11M3) 138139 0 0 0 0 0 0 0 0999 V2000 -5.9331 2.9893 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6501 3.7762 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 3.2134 -2.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 4.0181 -3.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 3.5802 -4.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 4.4926 -4.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 5.6866 -4.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 6.2154 -4.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 7.4967 -4.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 5.2987 -3.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 5.4336 -2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 6.4556 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 6.0322 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 7.0925 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 6.7212 1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 5.4462 2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 5.3153 3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 5.5380 2.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 4.8520 1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5629 3.4071 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 2.4640 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 2.7949 1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 1.1466 2.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 0.3126 2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -1.0410 2.7961 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7178 -1.7755 2.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 -2.9954 2.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1518 -3.9273 2.3772 P 0 0 0 0 0 5 0 0 0 0 0 0 4.9295 -5.4047 2.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -3.8480 0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -3.5020 3.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8214 -2.1603 3.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1988 -1.8784 3.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 -0.4366 3.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 0.0582 4.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -1.8361 2.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 -2.4069 3.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -2.2511 4.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 -3.2250 3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -3.0726 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -3.7609 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -5.2421 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1499 -5.8659 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 -5.3110 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6424 -5.9057 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7119 -5.6309 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7855 -4.1466 -1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8709 -3.9528 -2.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 -4.4882 -3.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 -5.6531 -4.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 -5.8215 -4.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -6.9617 -5.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 -7.9725 -4.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 -7.3822 -3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 -4.6983 -4.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 -3.8531 -3.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -2.5193 -3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 4.2981 -3.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 2.8299 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7108 3.5943 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 2.0423 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 3.6975 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 4.8620 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 2.1606 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3671 3.2818 -3.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 5.0874 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 4.0442 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 2.5521 -3.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 3.6889 -5.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 6.1533 -5.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 7.3999 -4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 8.3447 -4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 7.7704 -5.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 5.8295 -3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 4.4583 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 6.4859 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 7.4577 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 5.0315 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 5.9649 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 7.3745 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 8.0024 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 6.7871 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 7.5447 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 5.3583 2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 4.5563 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 6.0405 4.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 4.3201 3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 5.3883 3.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 6.6621 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 5.0272 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 5.4039 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 3.2417 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 3.1156 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 0.8202 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 0.2899 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 -0.9491 3.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -1.9694 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -1.1004 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -4.4969 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 -1.6668 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 -1.6871 3.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -2.3466 4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0068 -2.1816 3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9634 -0.0067 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 0.3321 4.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7381 0.9803 5.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1396 -0.7001 5.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 -2.7765 3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -4.2605 3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -3.3675 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 -1.9656 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -3.5777 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -3.2787 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 -5.7207 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -5.4897 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1089 -6.9432 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -5.7205 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 -4.2141 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4582 -5.5662 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7538 -6.9760 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5242 -5.4046 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 -6.1027 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6639 -6.0822 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6889 -3.7500 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 -3.5953 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 -2.8701 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 -4.4868 -3.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 -6.6046 -6.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 -7.4204 -6.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 -8.8396 -5.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 -8.3682 -3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 -6.9569 -2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 -6.6358 -4.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -8.2148 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -4.5171 -4.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 -1.7617 -3.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 -2.5998 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 -2.2004 -3.5602 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 25 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 51 55 2 0 55 56 1 0 56 57 1 0 10 58 1 0 58 6 1 0 56 49 2 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 7 70 1 0 9 71 1 0 9 72 1 0 9 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 24 94 1 0 24 95 1 0 25 96 1 1 26 97 1 0 26 98 1 0 30 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 35105 1 0 35106 1 0 35107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 52128 1 0 52129 1 0 53130 1 0 53131 1 0 54132 1 0 54133 1 0 54134 1 0 55135 1 0 57136 1 0 57137 1 0 57138 1 0 M END PDB for HMDB0113785 (PE-NMe(11M5/11M3))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 29.946 -17.796 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 63.988 -11.902 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 43.427 -5.279 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 72.283 -11.776 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 24.367 -14.184 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 71.377 -13.022 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 58.303 -15.234 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 35.631 -14.464 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 56.970 -14.464 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 36.965 -15.234 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 59.637 -14.464 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 34.297 -15.234 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 55.636 -15.234 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 38.298 -14.464 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 32.963 -14.464 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 60.971 -15.234 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 54.302 -14.464 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 39.632 -15.234 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 69.846 -12.861 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 31.630 -15.234 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 62.304 -14.464 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 52.969 -15.234 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 40.966 -14.464 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 24.994 -15.591 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 68.941 -14.107 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 30.296 -14.464 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 63.638 -15.234 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 51.635 -14.464 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 42.299 -15.234 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 43.427 -7.947 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 42.657 -9.280 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 27.295 -17.086 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 66.639 -12.612 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 47.634 -15.234 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 46.300 -12.924 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 28.801 -16.766 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 65.133 -12.933 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 26.525 -15.752 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 67.409 -13.946 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 46.300 -14.464 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 28.962 -15.234 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 64.972 -14.464 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 50.301 -15.234 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 43.633 -14.464 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 42.657 -6.613 0.000 0.00 0.00 N+0 HETATM 48 O UNK 0 50.301 -16.774 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 43.633 -12.924 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 46.507 -10.614 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 44.967 -9.074 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 48.968 -14.464 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 43.427 -10.614 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 44.967 -12.154 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 27.556 -14.608 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 66.379 -15.091 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 44.967 -15.234 0.000 0.00 0.00 O+0 HETATM 58 P UNK 0 44.967 -10.614 0.000 0.00 0.00 P+0 HETATM 59 H UNK 0 47.634 -13.694 0.000 0.00 0.00 H+0 CONECT 1 6 CONECT 2 7 CONECT 3 38 CONECT 4 39 CONECT 5 47 CONECT 6 1 8 CONECT 7 2 26 CONECT 8 6 21 CONECT 9 11 13 CONECT 10 12 14 CONECT 11 9 15 CONECT 12 10 16 CONECT 13 9 18 CONECT 14 10 17 CONECT 15 11 19 CONECT 16 12 20 CONECT 17 14 22 CONECT 18 13 23 CONECT 19 15 24 CONECT 20 16 25 CONECT 21 8 27 CONECT 22 17 28 CONECT 23 18 29 CONECT 24 19 30 CONECT 25 20 31 CONECT 26 7 40 CONECT 27 21 41 CONECT 28 22 43 CONECT 29 23 44 CONECT 30 24 45 CONECT 31 25 46 CONECT 32 33 47 CONECT 33 32 53 CONECT 34 38 40 CONECT 35 39 41 CONECT 36 42 52 CONECT 37 42 54 CONECT 38 3 34 43 CONECT 39 4 35 44 CONECT 40 26 34 55 CONECT 41 27 35 56 CONECT 42 36 37 57 59 CONECT 43 28 38 55 CONECT 44 29 39 56 CONECT 45 30 48 52 CONECT 46 31 49 57 CONECT 47 5 32 CONECT 48 45 CONECT 49 46 CONECT 50 58 CONECT 51 58 CONECT 52 36 45 CONECT 53 33 58 CONECT 54 37 58 CONECT 55 40 43 CONECT 56 41 44 CONECT 57 42 46 CONECT 58 50 51 53 54 CONECT 59 42 MASTER 0 0 0 0 0 0 0 0 59 0 120 0 END 3D PDB for HMDB0113785 (PE-NMe(11M5/11M3))COMPND HMDB0113785 HETATM 1 C1 UNL 1 -5.933 2.989 -1.776 1.00 0.00 C HETATM 2 C2 UNL 1 -4.650 3.776 -1.862 1.00 0.00 C HETATM 3 C3 UNL 1 -3.786 3.213 -2.995 1.00 0.00 C HETATM 4 C4 UNL 1 -2.525 4.018 -3.048 1.00 0.00 C HETATM 5 C5 UNL 1 -1.567 3.580 -4.124 1.00 0.00 C HETATM 6 C6 UNL 1 -0.375 4.493 -4.022 1.00 0.00 C HETATM 7 C7 UNL 1 -0.209 5.687 -4.688 1.00 0.00 C HETATM 8 C8 UNL 1 1.029 6.215 -4.314 1.00 0.00 C HETATM 9 C9 UNL 1 1.604 7.497 -4.805 1.00 0.00 C HETATM 10 C10 UNL 1 1.550 5.299 -3.430 1.00 0.00 C HETATM 11 C11 UNL 1 2.873 5.434 -2.756 1.00 0.00 C HETATM 12 C12 UNL 1 2.757 6.456 -1.635 1.00 0.00 C HETATM 13 C13 UNL 1 1.724 6.032 -0.624 1.00 0.00 C HETATM 14 C14 UNL 1 1.657 7.093 0.467 1.00 0.00 C HETATM 15 C15 UNL 1 0.636 6.721 1.494 1.00 0.00 C HETATM 16 C16 UNL 1 0.857 5.446 2.222 1.00 0.00 C HETATM 17 C17 UNL 1 1.976 5.315 3.150 1.00 0.00 C HETATM 18 C18 UNL 1 3.367 5.538 2.871 1.00 0.00 C HETATM 19 C19 UNL 1 4.254 4.852 1.955 1.00 0.00 C HETATM 20 C20 UNL 1 4.563 3.407 2.148 1.00 0.00 C HETATM 21 C21 UNL 1 3.479 2.464 1.963 1.00 0.00 C HETATM 22 O1 UNL 1 2.454 2.795 1.344 1.00 0.00 O HETATM 23 O2 UNL 1 3.505 1.147 2.456 1.00 0.00 O HETATM 24 C22 UNL 1 2.382 0.313 2.199 1.00 0.00 C HETATM 25 C23 UNL 1 2.493 -1.041 2.796 1.00 0.00 C HETATM 26 C24 UNL 1 3.718 -1.776 2.253 1.00 0.00 C HETATM 27 O3 UNL 1 3.865 -2.995 2.846 1.00 0.00 O HETATM 28 P1 UNL 1 5.152 -3.927 2.377 1.00 0.00 P HETATM 29 O4 UNL 1 4.930 -5.405 2.684 1.00 0.00 O HETATM 30 O5 UNL 1 5.287 -3.848 0.673 1.00 0.00 O HETATM 31 O6 UNL 1 6.622 -3.502 3.045 1.00 0.00 O HETATM 32 C25 UNL 1 6.821 -2.160 3.233 1.00 0.00 C HETATM 33 C26 UNL 1 8.199 -1.878 3.850 1.00 0.00 C HETATM 34 N1 UNL 1 8.275 -0.437 3.995 1.00 0.00 N HETATM 35 C27 UNL 1 7.348 0.058 4.997 1.00 0.00 C HETATM 36 O7 UNL 1 1.373 -1.836 2.489 1.00 0.00 O HETATM 37 C28 UNL 1 0.565 -2.407 3.436 1.00 0.00 C HETATM 38 O8 UNL 1 0.816 -2.251 4.647 1.00 0.00 O HETATM 39 C29 UNL 1 -0.636 -3.225 3.021 1.00 0.00 C HETATM 40 C30 UNL 1 -0.763 -3.073 1.525 1.00 0.00 C HETATM 41 C31 UNL 1 -1.917 -3.761 0.905 1.00 0.00 C HETATM 42 C32 UNL 1 -1.938 -5.242 1.095 1.00 0.00 C HETATM 43 C33 UNL 1 -3.150 -5.866 0.403 1.00 0.00 C HETATM 44 C34 UNL 1 -4.413 -5.311 0.971 1.00 0.00 C HETATM 45 C35 UNL 1 -5.642 -5.906 0.311 1.00 0.00 C HETATM 46 C36 UNL 1 -5.712 -5.631 -1.153 1.00 0.00 C HETATM 47 C37 UNL 1 -5.786 -4.147 -1.468 1.00 0.00 C HETATM 48 C38 UNL 1 -5.871 -3.953 -2.975 1.00 0.00 C HETATM 49 C39 UNL 1 -4.674 -4.488 -3.655 1.00 0.00 C HETATM 50 O9 UNL 1 -4.607 -5.653 -4.282 1.00 0.00 O HETATM 51 C40 UNL 1 -3.401 -5.821 -4.771 1.00 0.00 C HETATM 52 C41 UNL 1 -2.848 -6.962 -5.550 1.00 0.00 C HETATM 53 C42 UNL 1 -2.292 -7.973 -4.550 1.00 0.00 C HETATM 54 C43 UNL 1 -1.212 -7.382 -3.696 1.00 0.00 C HETATM 55 C44 UNL 1 -2.640 -4.698 -4.441 1.00 0.00 C HETATM 56 C45 UNL 1 -3.466 -3.853 -3.727 1.00 0.00 C HETATM 57 C46 UNL 1 -3.071 -2.519 -3.183 1.00 0.00 C HETATM 58 O10 UNL 1 0.688 4.298 -3.288 1.00 0.00 O HETATM 59 H1 UNL 1 -6.261 2.830 -0.740 1.00 0.00 H HETATM 60 H2 UNL 1 -6.711 3.594 -2.307 1.00 0.00 H HETATM 61 H3 UNL 1 -5.791 2.042 -2.330 1.00 0.00 H HETATM 62 H4 UNL 1 -4.039 3.697 -0.934 1.00 0.00 H HETATM 63 H5 UNL 1 -4.864 4.862 -2.001 1.00 0.00 H HETATM 64 H6 UNL 1 -3.575 2.161 -2.694 1.00 0.00 H HETATM 65 H7 UNL 1 -4.367 3.282 -3.914 1.00 0.00 H HETATM 66 H8 UNL 1 -2.805 5.087 -3.269 1.00 0.00 H HETATM 67 H9 UNL 1 -1.995 4.044 -2.075 1.00 0.00 H HETATM 68 H10 UNL 1 -1.175 2.552 -3.933 1.00 0.00 H HETATM 69 H11 UNL 1 -2.009 3.689 -5.120 1.00 0.00 H HETATM 70 H12 UNL 1 -0.878 6.153 -5.370 1.00 0.00 H HETATM 71 H13 UNL 1 2.713 7.400 -4.860 1.00 0.00 H HETATM 72 H14 UNL 1 1.385 8.345 -4.132 1.00 0.00 H HETATM 73 H15 UNL 1 1.158 7.770 -5.797 1.00 0.00 H HETATM 74 H16 UNL 1 3.634 5.829 -3.470 1.00 0.00 H HETATM 75 H17 UNL 1 3.236 4.458 -2.392 1.00 0.00 H HETATM 76 H18 UNL 1 3.765 6.486 -1.161 1.00 0.00 H HETATM 77 H19 UNL 1 2.553 7.458 -2.012 1.00 0.00 H HETATM 78 H20 UNL 1 1.943 5.031 -0.270 1.00 0.00 H HETATM 79 H21 UNL 1 0.734 5.965 -1.141 1.00 0.00 H HETATM 80 H22 UNL 1 2.637 7.374 0.797 1.00 0.00 H HETATM 81 H23 UNL 1 1.228 8.002 -0.062 1.00 0.00 H HETATM 82 H24 UNL 1 -0.370 6.787 1.025 1.00 0.00 H HETATM 83 H25 UNL 1 0.654 7.545 2.262 1.00 0.00 H HETATM 84 H26 UNL 1 -0.097 5.358 2.896 1.00 0.00 H HETATM 85 H27 UNL 1 0.712 4.556 1.574 1.00 0.00 H HETATM 86 H28 UNL 1 1.714 6.040 4.029 1.00 0.00 H HETATM 87 H29 UNL 1 1.835 4.320 3.722 1.00 0.00 H HETATM 88 H30 UNL 1 3.893 5.388 3.923 1.00 0.00 H HETATM 89 H31 UNL 1 3.569 6.662 2.751 1.00 0.00 H HETATM 90 H32 UNL 1 4.009 5.027 0.857 1.00 0.00 H HETATM 91 H33 UNL 1 5.268 5.404 2.017 1.00 0.00 H HETATM 92 H34 UNL 1 5.101 3.242 3.144 1.00 0.00 H HETATM 93 H35 UNL 1 5.393 3.116 1.418 1.00 0.00 H HETATM 94 H36 UNL 1 1.502 0.820 2.703 1.00 0.00 H HETATM 95 H37 UNL 1 2.193 0.290 1.097 1.00 0.00 H HETATM 96 H38 UNL 1 2.564 -0.949 3.905 1.00 0.00 H HETATM 97 H39 UNL 1 3.478 -1.969 1.166 1.00 0.00 H HETATM 98 H40 UNL 1 4.564 -1.100 2.245 1.00 0.00 H HETATM 99 H41 UNL 1 4.612 -4.497 0.318 1.00 0.00 H HETATM 100 H42 UNL 1 6.869 -1.667 2.238 1.00 0.00 H HETATM 101 H43 UNL 1 6.109 -1.687 3.941 1.00 0.00 H HETATM 102 H44 UNL 1 8.279 -2.347 4.855 1.00 0.00 H HETATM 103 H45 UNL 1 9.007 -2.182 3.154 1.00 0.00 H HETATM 104 H46 UNL 1 7.963 -0.007 3.084 1.00 0.00 H HETATM 105 H47 UNL 1 6.356 0.332 4.580 1.00 0.00 H HETATM 106 H48 UNL 1 7.738 0.980 5.493 1.00 0.00 H HETATM 107 H49 UNL 1 7.140 -0.700 5.778 1.00 0.00 H HETATM 108 H50 UNL 1 -1.503 -2.776 3.517 1.00 0.00 H HETATM 109 H51 UNL 1 -0.450 -4.261 3.324 1.00 0.00 H HETATM 110 H52 UNL 1 0.184 -3.367 1.007 1.00 0.00 H HETATM 111 H53 UNL 1 -0.844 -1.966 1.311 1.00 0.00 H HETATM 112 H54 UNL 1 -1.969 -3.578 -0.207 1.00 0.00 H HETATM 113 H55 UNL 1 -2.844 -3.279 1.323 1.00 0.00 H HETATM 114 H56 UNL 1 -1.023 -5.721 0.692 1.00 0.00 H HETATM 115 H57 UNL 1 -2.010 -5.490 2.165 1.00 0.00 H HETATM 116 H58 UNL 1 -3.109 -6.943 0.596 1.00 0.00 H HETATM 117 H59 UNL 1 -3.057 -5.721 -0.697 1.00 0.00 H HETATM 118 H60 UNL 1 -4.522 -4.214 0.858 1.00 0.00 H HETATM 119 H61 UNL 1 -4.458 -5.566 2.039 1.00 0.00 H HETATM 120 H62 UNL 1 -5.754 -6.976 0.547 1.00 0.00 H HETATM 121 H63 UNL 1 -6.524 -5.405 0.807 1.00 0.00 H HETATM 122 H64 UNL 1 -4.863 -6.103 -1.686 1.00 0.00 H HETATM 123 H65 UNL 1 -6.664 -6.082 -1.534 1.00 0.00 H HETATM 124 H66 UNL 1 -6.689 -3.750 -0.994 1.00 0.00 H HETATM 125 H67 UNL 1 -4.916 -3.595 -1.046 1.00 0.00 H HETATM 126 H68 UNL 1 -6.046 -2.870 -3.183 1.00 0.00 H HETATM 127 H69 UNL 1 -6.776 -4.487 -3.330 1.00 0.00 H HETATM 128 H70 UNL 1 -2.009 -6.605 -6.165 1.00 0.00 H HETATM 129 H71 UNL 1 -3.583 -7.420 -6.219 1.00 0.00 H HETATM 130 H72 UNL 1 -1.910 -8.840 -5.136 1.00 0.00 H HETATM 131 H73 UNL 1 -3.119 -8.368 -3.922 1.00 0.00 H HETATM 132 H74 UNL 1 -1.627 -6.957 -2.754 1.00 0.00 H HETATM 133 H75 UNL 1 -0.590 -6.636 -4.216 1.00 0.00 H HETATM 134 H76 UNL 1 -0.526 -8.215 -3.367 1.00 0.00 H HETATM 135 H77 UNL 1 -1.601 -4.517 -4.690 1.00 0.00 H HETATM 136 H78 UNL 1 -3.869 -1.762 -3.383 1.00 0.00 H HETATM 137 H79 UNL 1 -3.010 -2.600 -2.090 1.00 0.00 H HETATM 138 H80 UNL 1 -2.084 -2.200 -3.560 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 62 63 CONECT 3 4 64 65 CONECT 4 5 66 67 CONECT 5 6 68 69 CONECT 6 7 7 58 CONECT 7 8 70 CONECT 8 9 10 10 CONECT 9 71 72 73 CONECT 10 11 58 CONECT 11 12 74 75 CONECT 12 13 76 77 CONECT 13 14 78 79 CONECT 14 15 80 81 CONECT 15 16 82 83 CONECT 16 17 84 85 CONECT 17 18 86 87 CONECT 18 19 88 89 CONECT 19 20 90 91 CONECT 20 21 92 93 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 94 95 CONECT 25 26 36 96 CONECT 26 27 97 98 CONECT 27 28 CONECT 28 29 29 30 31 CONECT 30 99 CONECT 31 32 CONECT 32 33 100 101 CONECT 33 34 102 103 CONECT 34 35 104 CONECT 35 105 106 107 CONECT 36 37 CONECT 37 38 38 39 CONECT 39 40 108 109 CONECT 40 41 110 111 CONECT 41 42 112 113 CONECT 42 43 114 115 CONECT 43 44 116 117 CONECT 44 45 118 119 CONECT 45 46 120 121 CONECT 46 47 122 123 CONECT 47 48 124 125 CONECT 48 49 126 127 CONECT 49 50 56 56 CONECT 50 51 CONECT 51 52 55 55 CONECT 52 53 128 129 CONECT 53 54 130 131 CONECT 54 132 133 134 CONECT 55 56 135 CONECT 56 57 CONECT 57 136 137 138 END SMILES for HMDB0113785 (PE-NMe(11M5/11M3))[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCC)O1 INCHI for HMDB0113785 (PE-NMe(11M5/11M3))InChI=1S/C46H80NO10P/c1-6-8-21-27-41-35-39(4)44(56-41)29-23-18-13-9-11-15-19-24-30-45(48)52-36-42(37-54-58(50,51)53-33-32-47-5)57-46(49)31-25-20-16-12-10-14-17-22-28-43-38(3)34-40(55-43)26-7-2/h34-35,42,47H,6-33,36-37H2,1-5H3,(H,50,51)/t42-/m1/s1 3D Structure for HMDB0113785 (PE-NMe(11M5/11M3)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C46H80NO10P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 838.117 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 837.551984778 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R)-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCC)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C46H80NO10P/c1-6-8-21-27-41-35-39(4)44(56-41)29-23-18-13-9-11-15-19-24-30-45(48)52-36-42(37-54-58(50,51)53-33-32-47-5)57-46(49)31-25-20-16-12-10-14-17-22-28-43-38(3)34-40(55-43)26-7-2/h34-35,42,47H,6-33,36-37H2,1-5H3,(H,50,51)/t42-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DKRFYCVSWCFPNW-HUESYALOSA-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 |