Showing metabocard for PE-NMe(11M5/13D5) (HMDB0113787)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-09-09 00:06:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:25:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0113787 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PE-NMe(11M5/13D5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PE-NMe(11M5/13D5) 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(11M5/13D5), 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 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 HMDB0113787 (PE-NMe(11M5/13D5))Mrv1652309091702062D 64 65 0 0 1 0 999 V2000 12.0161 -10.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9110 -9.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2800 -10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7015 -6.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9459 -7.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2952 -13.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8366 -10.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0905 -9.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3215 -9.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7550 -9.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1859 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4715 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9004 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7570 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3255 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0399 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6110 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6149 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7544 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0425 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8965 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3293 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4689 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3281 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1420 -9.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9345 -9.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1820 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0438 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1833 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6136 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6269 -9.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4676 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5989 -8.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7583 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8978 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8991 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2952 -12.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7077 -11.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8599 -9.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0412 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7557 -9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6669 -9.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3660 -7.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5590 -7.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4474 -9.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7557 -8.8756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7531 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7785 -8.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4728 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6123 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1846 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7077 -13.0815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6123 -7.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1846 -9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6452 -10.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4702 -11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3268 -8.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2952 -10.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4702 -10.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9994 -8.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4702 -8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2264 -8.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4702 -10.9381 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.0412 -9.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 18 13 1 0 0 0 0 19 16 1 0 0 0 0 20 14 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 9 1 0 0 0 0 26 10 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 32 27 1 0 0 0 0 33 26 1 0 0 0 0 34 28 1 0 0 0 0 35 29 1 0 0 0 0 36 30 1 0 0 0 0 38 37 1 0 0 0 0 42 3 1 0 0 0 0 42 39 1 0 0 0 0 43 4 1 0 0 0 0 44 5 1 0 0 0 0 44 43 1 0 0 0 0 45 31 1 0 0 0 0 45 39 2 0 0 0 0 46 40 1 0 0 0 0 46 41 1 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 48 43 2 0 0 0 0 49 34 1 0 0 0 0 49 44 2 0 0 0 0 50 35 1 0 0 0 0 51 36 1 0 0 0 0 52 6 1 0 0 0 0 52 37 1 0 0 0 0 53 50 2 0 0 0 0 54 51 2 0 0 0 0 57 40 1 0 0 0 0 57 50 1 0 0 0 0 58 38 1 0 0 0 0 59 41 1 0 0 0 0 60 45 1 0 0 0 0 60 47 1 0 0 0 0 46 61 1 6 0 0 0 61 51 1 0 0 0 0 62 48 1 0 0 0 0 62 49 1 0 0 0 0 63 55 1 0 0 0 0 63 56 2 0 0 0 0 63 58 1 0 0 0 0 63 59 1 0 0 0 0 46 64 1 6 0 0 0 M END 3D MOL for HMDB0113787 (PE-NMe(11M5/13D5))HMDB0113787 RDKit 3D PE-NMe(11M5/13D5) 153154 0 0 0 0 0 0 0 0999 V2000 -0.4886 0.6872 -5.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 1.7332 -7.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 2.9384 -6.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 2.5279 -5.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 3.7506 -5.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 4.3586 -4.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 4.0095 -2.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 4.7719 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 4.7604 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 5.5640 -3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 6.5264 -2.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 5.9779 -2.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 5.3698 -4.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 4.8687 -3.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7685 3.6758 -3.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 3.2068 -1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 2.6155 -1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 2.1581 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 1.4802 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 0.9494 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 0.3218 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -0.2659 2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 0.3244 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -0.2679 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -1.7453 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9057 -2.1511 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 -1.4004 1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 -1.7400 1.1952 P 0 0 0 0 0 5 0 0 0 0 0 0 6.4857 -2.2531 2.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5097 -2.9555 0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0435 -0.3412 0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2567 -0.5928 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0231 0.6843 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2957 0.3801 -0.6092 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9984 1.6154 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -2.4996 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -3.4903 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 -3.7489 0.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -4.1182 -2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -3.7670 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 -2.3035 -2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -1.7838 -3.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 -1.9983 -2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1586 -1.6228 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 -2.4927 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0713 -3.8638 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 -4.9545 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9431 -4.9429 2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -3.9718 2.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 -4.3475 4.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 -3.5336 5.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 -2.5012 6.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 -2.0083 6.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -0.8352 7.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 0.4929 7.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 0.8941 7.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7298 0.3948 6.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 0.9767 6.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 -2.8410 6.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -2.7136 7.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 -3.8029 6.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 -4.9457 5.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 5.2681 -4.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 0.2254 -5.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 1.0945 -5.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.1068 -6.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 2.0313 -7.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 1.3359 -7.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 3.7161 -7.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 3.3367 -5.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 1.7845 -4.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 2.0988 -6.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 3.5734 -4.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 4.5206 -5.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 3.2708 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 5.7360 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 4.4930 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 3.9936 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 7.3143 -3.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 7.1140 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 6.9278 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 5.3921 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 6.1389 -4.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 4.5438 -4.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 5.7530 -3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 4.7946 -4.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9457 3.6994 -3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 2.7956 -3.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 2.4031 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 4.0254 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 1.6668 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 3.2014 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 3.0767 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 1.4946 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 2.0889 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 0.5577 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 1.8016 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 0.2641 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 0.1692 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 0.0752 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -2.0038 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 -2.0167 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -3.2167 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0203 -3.6902 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9298 -1.2415 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0870 -1.1430 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2219 1.1650 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4100 1.3150 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2016 -0.1828 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3098 2.4190 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5200 1.9870 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7039 1.4733 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -5.2432 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 -3.9363 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -4.2941 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -4.1861 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.7383 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -1.9921 -3.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -2.0170 -4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -0.6288 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 -1.3636 -3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2004 -3.0327 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 -1.6656 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -0.5363 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4502 -2.4792 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 -2.0003 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2251 -3.7544 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 -4.2324 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 -5.0985 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 -5.9436 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -6.0061 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 -4.8961 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 -4.1540 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 -2.9421 2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -5.4132 4.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9936 -4.2298 4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4643 -0.8268 7.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 -1.0518 8.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 1.1985 8.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 0.8599 6.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 2.0387 7.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 0.7762 8.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 -0.6744 6.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 0.7724 5.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 2.0485 6.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 0.4290 6.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 0.8030 5.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 -1.6869 8.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 -3.1627 7.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 -3.2548 8.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 -5.5173 4.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -5.5913 6.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 -4.5972 5.3243 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 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 53 59 2 0 59 60 1 0 59 61 1 0 61 62 1 0 10 63 1 0 63 6 1 0 61 51 2 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 7 75 1 0 9 76 1 0 9 77 1 0 9 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 24 99 1 0 24100 1 0 25101 1 1 26102 1 0 26103 1 0 30104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 35110 1 0 35111 1 0 35112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 54137 1 0 54138 1 0 55139 1 0 55140 1 0 56141 1 0 56142 1 0 57143 1 0 57144 1 0 58145 1 0 58146 1 0 58147 1 0 60148 1 0 60149 1 0 60150 1 0 62151 1 0 62152 1 0 62153 1 0 M END 3D SDF for HMDB0113787 (PE-NMe(11M5/13D5))Mrv1652309091702062D 64 65 0 0 1 0 999 V2000 12.0161 -10.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9110 -9.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2800 -10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7015 -6.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9459 -7.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2952 -13.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8366 -10.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0905 -9.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3215 -9.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7550 -9.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1859 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4715 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9004 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7570 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3255 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0399 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6110 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6149 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7544 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0425 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8965 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3293 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4689 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3281 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1420 -9.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9345 -9.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1820 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0438 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1833 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6136 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6269 -9.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4676 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5989 -8.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7583 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8978 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8991 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2952 -12.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7077 -11.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8599 -9.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0412 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7557 -9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6669 -9.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3660 -7.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5590 -7.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4474 -9.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7557 -8.8756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7531 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7785 -8.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4728 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6123 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1846 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7077 -13.0815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6123 -7.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1846 -9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6452 -10.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4702 -11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3268 -8.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2952 -10.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4702 -10.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9994 -8.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4702 -8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2264 -8.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4702 -10.9381 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.0412 -9.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 18 13 1 0 0 0 0 19 16 1 0 0 0 0 20 14 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 9 1 0 0 0 0 26 10 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 32 27 1 0 0 0 0 33 26 1 0 0 0 0 34 28 1 0 0 0 0 35 29 1 0 0 0 0 36 30 1 0 0 0 0 38 37 1 0 0 0 0 42 3 1 0 0 0 0 42 39 1 0 0 0 0 43 4 1 0 0 0 0 44 5 1 0 0 0 0 44 43 1 0 0 0 0 45 31 1 0 0 0 0 45 39 2 0 0 0 0 46 40 1 0 0 0 0 46 41 1 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 48 43 2 0 0 0 0 49 34 1 0 0 0 0 49 44 2 0 0 0 0 50 35 1 0 0 0 0 51 36 1 0 0 0 0 52 6 1 0 0 0 0 52 37 1 0 0 0 0 53 50 2 0 0 0 0 54 51 2 0 0 0 0 57 40 1 0 0 0 0 57 50 1 0 0 0 0 58 38 1 0 0 0 0 59 41 1 0 0 0 0 60 45 1 0 0 0 0 60 47 1 0 0 0 0 46 61 1 6 0 0 0 61 51 1 0 0 0 0 62 48 1 0 0 0 0 62 49 1 0 0 0 0 63 55 1 0 0 0 0 63 56 2 0 0 0 0 63 58 1 0 0 0 0 63 59 1 0 0 0 0 46 64 1 6 0 0 0 M END > <DATABASE_ID> HMDB0113787 > <DATABASE_NAME> hmdb > <SMILES> [H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1 > <INCHI_IDENTIFIER> InChI=1S/C51H90NO10P/c1-7-9-25-31-45-39-42(3)47(60-45)32-27-21-17-15-16-19-23-29-35-50(53)57-40-46(41-59-63(55,56)58-38-37-52-6)61-51(54)36-30-24-20-14-12-11-13-18-22-28-34-49-44(5)43(4)48(62-49)33-26-10-8-2/h39,46,52H,7-38,40-41H2,1-6H3,(H,55,56)/t46-/m1/s1 > <INCHI_KEY> GTHKWWHYZRAUEE-YACUFSJGSA-N > <FORMULA> C51H90NO10P > <MOLECULAR_WEIGHT> 908.252 > <EXACT_MASS> 907.6302351 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 153 > <JCHEM_AVERAGE_POLARIZABILITY> 111.95621345758389 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid > <ALOGPS_LOGP> 8.22 > <JCHEM_LOGP> 13.735315422698017 > <ALOGPS_LOGS> -5.60 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.856206920799949 > <JCHEM_PKA_STRONGEST_BASIC> 10.045225536700068 > <JCHEM_POLAR_SURFACE_AREA> 146.67000000000002 > <JCHEM_REFRACTIVITY> 255.52930000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 44 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.28e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0113787 (PE-NMe(11M5/13D5))HMDB0113787 RDKit 3D PE-NMe(11M5/13D5) 153154 0 0 0 0 0 0 0 0999 V2000 -0.4886 0.6872 -5.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 1.7332 -7.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 2.9384 -6.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 2.5279 -5.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 3.7506 -5.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 4.3586 -4.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 4.0095 -2.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 4.7719 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 4.7604 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 5.5640 -3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 6.5264 -2.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 5.9779 -2.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 5.3698 -4.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 4.8687 -3.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7685 3.6758 -3.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 3.2068 -1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 2.6155 -1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 2.1581 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 1.4802 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 0.9494 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 0.3218 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -0.2659 2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 0.3244 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -0.2679 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -1.7453 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9057 -2.1511 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 -1.4004 1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 -1.7400 1.1952 P 0 0 0 0 0 5 0 0 0 0 0 0 6.4857 -2.2531 2.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5097 -2.9555 0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0435 -0.3412 0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2567 -0.5928 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0231 0.6843 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2957 0.3801 -0.6092 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9984 1.6154 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -2.4996 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -3.4903 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 -3.7489 0.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -4.1182 -2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -3.7670 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 -2.3035 -2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -1.7838 -3.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 -1.9983 -2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1586 -1.6228 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 -2.4927 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0713 -3.8638 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 -4.9545 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9431 -4.9429 2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -3.9718 2.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 -4.3475 4.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 -3.5336 5.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 -2.5012 6.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 -2.0083 6.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -0.8352 7.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 0.4929 7.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 0.8941 7.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7298 0.3948 6.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 0.9767 6.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 -2.8410 6.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -2.7136 7.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 -3.8029 6.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 -4.9457 5.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 5.2681 -4.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 0.2254 -5.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 1.0945 -5.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.1068 -6.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 2.0313 -7.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 1.3359 -7.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 3.7161 -7.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 3.3367 -5.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 1.7845 -4.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 2.0988 -6.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 3.5734 -4.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 4.5206 -5.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 3.2708 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 5.7360 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 4.4930 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 3.9936 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 7.3143 -3.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 7.1140 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 6.9278 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 5.3921 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 6.1389 -4.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 4.5438 -4.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 5.7530 -3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 4.7946 -4.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9457 3.6994 -3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 2.7956 -3.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 2.4031 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 4.0254 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 1.6668 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 3.2014 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 3.0767 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 1.4946 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 2.0889 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 0.5577 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 1.8016 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 0.2641 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 0.1692 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 0.0752 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -2.0038 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 -2.0167 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -3.2167 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0203 -3.6902 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9298 -1.2415 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0870 -1.1430 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2219 1.1650 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4100 1.3150 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2016 -0.1828 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3098 2.4190 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5200 1.9870 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7039 1.4733 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -5.2432 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 -3.9363 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -4.2941 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -4.1861 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.7383 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -1.9921 -3.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -2.0170 -4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -0.6288 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 -1.3636 -3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2004 -3.0327 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 -1.6656 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -0.5363 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4502 -2.4792 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 -2.0003 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2251 -3.7544 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 -4.2324 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 -5.0985 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 -5.9436 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -6.0061 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 -4.8961 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 -4.1540 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 -2.9421 2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -5.4132 4.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9936 -4.2298 4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4643 -0.8268 7.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 -1.0518 8.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 1.1985 8.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 0.8599 6.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 2.0387 7.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 0.7762 8.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 -0.6744 6.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 0.7724 5.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 2.0485 6.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 0.4290 6.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 0.8030 5.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 -1.6869 8.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 -3.1627 7.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 -3.2548 8.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 -5.5173 4.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -5.5913 6.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 -4.5972 5.3243 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 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 53 59 2 0 59 60 1 0 59 61 1 0 61 62 1 0 10 63 1 0 63 6 1 0 61 51 2 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 7 75 1 0 9 76 1 0 9 77 1 0 9 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 24 99 1 0 24100 1 0 25101 1 1 26102 1 0 26103 1 0 30104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 35110 1 0 35111 1 0 35112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 54137 1 0 54138 1 0 55139 1 0 55140 1 0 56141 1 0 56142 1 0 57143 1 0 57144 1 0 58145 1 0 58146 1 0 58147 1 0 60148 1 0 60149 1 0 60150 1 0 62151 1 0 62152 1 0 62153 1 0 M END PDB for HMDB0113787 (PE-NMe(11M5/13D5))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 22.430 -19.095 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 78.234 -18.576 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 32.256 -19.130 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 72.243 -12.539 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 68.966 -13.236 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 52.818 -25.753 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 23.962 -19.256 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 76.702 -18.415 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 24.867 -18.010 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 76.076 -17.009 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 61.947 -15.798 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 60.613 -16.568 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 63.281 -16.568 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 59.280 -15.798 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 37.941 -15.798 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 39.275 -16.568 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 36.607 -16.568 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 64.614 -15.798 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 40.608 -15.798 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 57.946 -16.568 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 35.273 -15.798 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 65.948 -16.568 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 41.942 -16.568 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 56.612 -15.798 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 26.398 -18.171 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 74.544 -16.848 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 33.940 -16.568 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 67.282 -15.798 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 43.276 -15.798 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 55.279 -16.568 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 27.304 -16.925 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 32.606 -15.798 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 73.918 -15.441 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 68.615 -16.568 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 44.609 -16.568 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 53.945 -15.798 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 52.818 -23.085 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 53.588 -21.752 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 29.605 -18.420 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 48.610 -15.798 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 49.944 -18.108 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 31.111 -18.099 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 71.616 -13.946 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 70.110 -14.266 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 28.835 -17.086 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 49.944 -16.568 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 31.272 -16.568 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 72.386 -15.280 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 69.949 -15.798 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 45.943 -15.798 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 52.611 -16.568 0.000 0.00 0.00 C+0 HETATM 52 N UNK 0 53.588 -24.419 0.000 0.00 0.00 N+0 HETATM 53 O UNK 0 45.943 -14.258 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 52.611 -18.108 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 49.738 -20.418 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 51.278 -21.958 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 47.277 -16.568 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 52.818 -20.418 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 51.278 -18.878 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 29.866 -15.941 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 51.278 -15.798 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 71.356 -16.424 0.000 0.00 0.00 O+0 HETATM 63 P UNK 0 51.278 -20.418 0.000 0.00 0.00 P+0 HETATM 64 H UNK 0 48.610 -17.338 0.000 0.00 0.00 H+0 CONECT 1 7 CONECT 2 8 CONECT 3 42 CONECT 4 43 CONECT 5 44 CONECT 6 52 CONECT 7 1 9 CONECT 8 2 10 CONECT 9 7 25 CONECT 10 8 26 CONECT 11 12 13 CONECT 12 11 14 CONECT 13 11 18 CONECT 14 12 20 CONECT 15 16 17 CONECT 16 15 19 CONECT 17 15 21 CONECT 18 13 22 CONECT 19 16 23 CONECT 20 14 24 CONECT 21 17 27 CONECT 22 18 28 CONECT 23 19 29 CONECT 24 20 30 CONECT 25 9 31 CONECT 26 10 33 CONECT 27 21 32 CONECT 28 22 34 CONECT 29 23 35 CONECT 30 24 36 CONECT 31 25 45 CONECT 32 27 47 CONECT 33 26 48 CONECT 34 28 49 CONECT 35 29 50 CONECT 36 30 51 CONECT 37 38 52 CONECT 38 37 58 CONECT 39 42 45 CONECT 40 46 57 CONECT 41 46 59 CONECT 42 3 39 47 CONECT 43 4 44 48 CONECT 44 5 43 49 CONECT 45 31 39 60 CONECT 46 40 41 61 64 CONECT 47 32 42 60 CONECT 48 33 43 62 CONECT 49 34 44 62 CONECT 50 35 53 57 CONECT 51 36 54 61 CONECT 52 6 37 CONECT 53 50 CONECT 54 51 CONECT 55 63 CONECT 56 63 CONECT 57 40 50 CONECT 58 38 63 CONECT 59 41 63 CONECT 60 45 47 CONECT 61 46 51 CONECT 62 48 49 CONECT 63 55 56 58 59 CONECT 64 46 MASTER 0 0 0 0 0 0 0 0 64 0 130 0 END 3D PDB for HMDB0113787 (PE-NMe(11M5/13D5))COMPND HMDB0113787 HETATM 1 C1 UNL 1 -0.489 0.687 -5.965 1.00 0.00 C HETATM 2 C2 UNL 1 -0.228 1.733 -7.042 1.00 0.00 C HETATM 3 C3 UNL 1 0.419 2.938 -6.400 1.00 0.00 C HETATM 4 C4 UNL 1 1.742 2.528 -5.746 1.00 0.00 C HETATM 5 C5 UNL 1 2.342 3.751 -5.128 1.00 0.00 C HETATM 6 C6 UNL 1 1.466 4.359 -4.093 1.00 0.00 C HETATM 7 C7 UNL 1 1.499 4.010 -2.731 1.00 0.00 C HETATM 8 C8 UNL 1 0.559 4.772 -2.090 1.00 0.00 C HETATM 9 C9 UNL 1 0.257 4.760 -0.645 1.00 0.00 C HETATM 10 C10 UNL 1 -0.024 5.564 -3.075 1.00 0.00 C HETATM 11 C11 UNL 1 -1.089 6.526 -2.803 1.00 0.00 C HETATM 12 C12 UNL 1 -2.475 5.978 -2.723 1.00 0.00 C HETATM 13 C13 UNL 1 -2.950 5.370 -4.008 1.00 0.00 C HETATM 14 C14 UNL 1 -4.330 4.869 -3.891 1.00 0.00 C HETATM 15 C15 UNL 1 -4.768 3.676 -3.227 1.00 0.00 C HETATM 16 C16 UNL 1 -4.401 3.207 -1.882 1.00 0.00 C HETATM 17 C17 UNL 1 -3.025 2.615 -1.740 1.00 0.00 C HETATM 18 C18 UNL 1 -2.783 2.158 -0.294 1.00 0.00 C HETATM 19 C19 UNL 1 -1.438 1.480 -0.269 1.00 0.00 C HETATM 20 C20 UNL 1 -1.066 0.949 1.091 1.00 0.00 C HETATM 21 C21 UNL 1 0.270 0.322 1.016 1.00 0.00 C HETATM 22 O1 UNL 1 0.677 -0.266 2.068 1.00 0.00 O HETATM 23 O2 UNL 1 1.100 0.324 -0.085 1.00 0.00 O HETATM 24 C22 UNL 1 2.365 -0.268 -0.117 1.00 0.00 C HETATM 25 C23 UNL 1 2.405 -1.745 0.061 1.00 0.00 C HETATM 26 C24 UNL 1 3.906 -2.151 0.110 1.00 0.00 C HETATM 27 O3 UNL 1 4.519 -1.400 1.077 1.00 0.00 O HETATM 28 P1 UNL 1 6.175 -1.740 1.195 1.00 0.00 P HETATM 29 O4 UNL 1 6.486 -2.253 2.561 1.00 0.00 O HETATM 30 O5 UNL 1 6.510 -2.955 0.049 1.00 0.00 O HETATM 31 O6 UNL 1 7.044 -0.341 0.868 1.00 0.00 O HETATM 32 C25 UNL 1 8.257 -0.593 0.290 1.00 0.00 C HETATM 33 C26 UNL 1 9.023 0.684 -0.001 1.00 0.00 C HETATM 34 N1 UNL 1 10.296 0.380 -0.609 1.00 0.00 N HETATM 35 C27 UNL 1 10.998 1.615 -0.865 1.00 0.00 C HETATM 36 O7 UNL 1 1.778 -2.500 -0.929 1.00 0.00 O HETATM 37 C28 UNL 1 0.818 -3.490 -0.782 1.00 0.00 C HETATM 38 O8 UNL 1 0.435 -3.749 0.358 1.00 0.00 O HETATM 39 C29 UNL 1 0.380 -4.118 -2.046 1.00 0.00 C HETATM 40 C30 UNL 1 -1.017 -3.767 -2.490 1.00 0.00 C HETATM 41 C31 UNL 1 -1.214 -2.304 -2.634 1.00 0.00 C HETATM 42 C32 UNL 1 -2.464 -1.784 -3.158 1.00 0.00 C HETATM 43 C33 UNL 1 -3.802 -1.998 -2.618 1.00 0.00 C HETATM 44 C34 UNL 1 -4.159 -1.623 -1.242 1.00 0.00 C HETATM 45 C35 UNL 1 -3.532 -2.493 -0.147 1.00 0.00 C HETATM 46 C36 UNL 1 -4.071 -3.864 -0.280 1.00 0.00 C HETATM 47 C37 UNL 1 -3.669 -4.955 0.611 1.00 0.00 C HETATM 48 C38 UNL 1 -3.943 -4.943 2.037 1.00 0.00 C HETATM 49 C39 UNL 1 -3.317 -3.972 2.970 1.00 0.00 C HETATM 50 C40 UNL 1 -3.902 -4.348 4.366 1.00 0.00 C HETATM 51 C41 UNL 1 -3.331 -3.534 5.449 1.00 0.00 C HETATM 52 O9 UNL 1 -3.819 -2.501 6.025 1.00 0.00 O HETATM 53 C42 UNL 1 -3.021 -2.008 6.981 1.00 0.00 C HETATM 54 C43 UNL 1 -3.314 -0.835 7.809 1.00 0.00 C HETATM 55 C44 UNL 1 -2.866 0.493 7.440 1.00 0.00 C HETATM 56 C45 UNL 1 -1.487 0.894 7.201 1.00 0.00 C HETATM 57 C46 UNL 1 -0.730 0.395 6.038 1.00 0.00 C HETATM 58 C47 UNL 1 0.711 0.977 6.041 1.00 0.00 C HETATM 59 C48 UNL 1 -1.913 -2.841 6.988 1.00 0.00 C HETATM 60 C49 UNL 1 -0.769 -2.714 7.915 1.00 0.00 C HETATM 61 C50 UNL 1 -2.083 -3.803 6.037 1.00 0.00 C HETATM 62 C51 UNL 1 -1.171 -4.946 5.675 1.00 0.00 C HETATM 63 O10 UNL 1 0.555 5.268 -4.206 1.00 0.00 O HETATM 64 H1 UNL 1 0.480 0.225 -5.668 1.00 0.00 H HETATM 65 H2 UNL 1 -1.062 1.095 -5.126 1.00 0.00 H HETATM 66 H3 UNL 1 -1.070 -0.107 -6.449 1.00 0.00 H HETATM 67 H4 UNL 1 -1.158 2.031 -7.523 1.00 0.00 H HETATM 68 H5 UNL 1 0.459 1.336 -7.800 1.00 0.00 H HETATM 69 H6 UNL 1 0.638 3.716 -7.148 1.00 0.00 H HETATM 70 H7 UNL 1 -0.213 3.337 -5.571 1.00 0.00 H HETATM 71 H8 UNL 1 1.581 1.784 -4.949 1.00 0.00 H HETATM 72 H9 UNL 1 2.452 2.099 -6.480 1.00 0.00 H HETATM 73 H10 UNL 1 3.362 3.573 -4.709 1.00 0.00 H HETATM 74 H11 UNL 1 2.493 4.521 -5.919 1.00 0.00 H HETATM 75 H12 UNL 1 2.158 3.271 -2.296 1.00 0.00 H HETATM 76 H13 UNL 1 0.512 5.736 -0.163 1.00 0.00 H HETATM 77 H14 UNL 1 -0.799 4.493 -0.427 1.00 0.00 H HETATM 78 H15 UNL 1 0.893 3.994 -0.163 1.00 0.00 H HETATM 79 H16 UNL 1 -1.108 7.314 -3.615 1.00 0.00 H HETATM 80 H17 UNL 1 -0.896 7.114 -1.869 1.00 0.00 H HETATM 81 H18 UNL 1 -3.137 6.928 -2.624 1.00 0.00 H HETATM 82 H19 UNL 1 -2.741 5.392 -1.871 1.00 0.00 H HETATM 83 H20 UNL 1 -2.844 6.139 -4.822 1.00 0.00 H HETATM 84 H21 UNL 1 -2.239 4.544 -4.260 1.00 0.00 H HETATM 85 H22 UNL 1 -5.011 5.753 -3.536 1.00 0.00 H HETATM 86 H23 UNL 1 -4.712 4.795 -4.991 1.00 0.00 H HETATM 87 H24 UNL 1 -5.946 3.699 -3.196 1.00 0.00 H HETATM 88 H25 UNL 1 -4.581 2.796 -3.981 1.00 0.00 H HETATM 89 H26 UNL 1 -5.109 2.403 -1.515 1.00 0.00 H HETATM 90 H27 UNL 1 -4.539 4.025 -1.111 1.00 0.00 H HETATM 91 H28 UNL 1 -3.016 1.667 -2.382 1.00 0.00 H HETATM 92 H29 UNL 1 -2.194 3.201 -2.066 1.00 0.00 H HETATM 93 H30 UNL 1 -2.738 3.077 0.344 1.00 0.00 H HETATM 94 H31 UNL 1 -3.577 1.495 0.059 1.00 0.00 H HETATM 95 H32 UNL 1 -0.647 2.089 -0.690 1.00 0.00 H HETATM 96 H33 UNL 1 -1.524 0.558 -0.923 1.00 0.00 H HETATM 97 H34 UNL 1 -1.004 1.802 1.805 1.00 0.00 H HETATM 98 H35 UNL 1 -1.843 0.264 1.485 1.00 0.00 H HETATM 99 H36 UNL 1 2.950 0.169 0.754 1.00 0.00 H HETATM 100 H37 UNL 1 2.909 0.075 -1.029 1.00 0.00 H HETATM 101 H38 UNL 1 2.050 -2.004 1.093 1.00 0.00 H HETATM 102 H39 UNL 1 4.354 -2.017 -0.890 1.00 0.00 H HETATM 103 H40 UNL 1 3.925 -3.217 0.417 1.00 0.00 H HETATM 104 H41 UNL 1 7.020 -3.690 0.451 1.00 0.00 H HETATM 105 H42 UNL 1 8.930 -1.242 0.894 1.00 0.00 H HETATM 106 H43 UNL 1 8.087 -1.143 -0.668 1.00 0.00 H HETATM 107 H44 UNL 1 9.222 1.165 0.986 1.00 0.00 H HETATM 108 H45 UNL 1 8.410 1.315 -0.673 1.00 0.00 H HETATM 109 H46 UNL 1 10.202 -0.183 -1.478 1.00 0.00 H HETATM 110 H47 UNL 1 10.310 2.419 -1.179 1.00 0.00 H HETATM 111 H48 UNL 1 11.520 1.987 0.035 1.00 0.00 H HETATM 112 H49 UNL 1 11.704 1.473 -1.720 1.00 0.00 H HETATM 113 H50 UNL 1 0.373 -5.243 -1.923 1.00 0.00 H HETATM 114 H51 UNL 1 1.051 -3.936 -2.893 1.00 0.00 H HETATM 115 H52 UNL 1 -1.137 -4.294 -3.486 1.00 0.00 H HETATM 116 H53 UNL 1 -1.698 -4.186 -1.741 1.00 0.00 H HETATM 117 H54 UNL 1 -0.816 -1.738 -1.725 1.00 0.00 H HETATM 118 H55 UNL 1 -0.400 -1.992 -3.408 1.00 0.00 H HETATM 119 H56 UNL 1 -2.456 -2.017 -4.300 1.00 0.00 H HETATM 120 H57 UNL 1 -2.317 -0.629 -3.235 1.00 0.00 H HETATM 121 H58 UNL 1 -4.527 -1.364 -3.281 1.00 0.00 H HETATM 122 H59 UNL 1 -4.200 -3.033 -2.832 1.00 0.00 H HETATM 123 H60 UNL 1 -5.283 -1.666 -1.066 1.00 0.00 H HETATM 124 H61 UNL 1 -3.935 -0.536 -1.016 1.00 0.00 H HETATM 125 H62 UNL 1 -2.450 -2.479 -0.293 1.00 0.00 H HETATM 126 H63 UNL 1 -3.721 -2.000 0.835 1.00 0.00 H HETATM 127 H64 UNL 1 -5.225 -3.754 -0.192 1.00 0.00 H HETATM 128 H65 UNL 1 -4.003 -4.232 -1.358 1.00 0.00 H HETATM 129 H66 UNL 1 -2.535 -5.099 0.424 1.00 0.00 H HETATM 130 H67 UNL 1 -4.044 -5.944 0.142 1.00 0.00 H HETATM 131 H68 UNL 1 -3.739 -6.006 2.430 1.00 0.00 H HETATM 132 H69 UNL 1 -5.080 -4.896 2.184 1.00 0.00 H HETATM 133 H70 UNL 1 -2.222 -4.154 3.002 1.00 0.00 H HETATM 134 H71 UNL 1 -3.584 -2.942 2.760 1.00 0.00 H HETATM 135 H72 UNL 1 -3.696 -5.413 4.486 1.00 0.00 H HETATM 136 H73 UNL 1 -4.994 -4.230 4.260 1.00 0.00 H HETATM 137 H74 UNL 1 -4.464 -0.827 7.906 1.00 0.00 H HETATM 138 H75 UNL 1 -3.031 -1.052 8.898 1.00 0.00 H HETATM 139 H76 UNL 1 -3.253 1.198 8.283 1.00 0.00 H HETATM 140 H77 UNL 1 -3.547 0.860 6.588 1.00 0.00 H HETATM 141 H78 UNL 1 -1.481 2.039 7.114 1.00 0.00 H HETATM 142 H79 UNL 1 -0.841 0.776 8.150 1.00 0.00 H HETATM 143 H80 UNL 1 -0.597 -0.674 6.024 1.00 0.00 H HETATM 144 H81 UNL 1 -1.133 0.772 5.061 1.00 0.00 H HETATM 145 H82 UNL 1 0.699 2.049 6.237 1.00 0.00 H HETATM 146 H83 UNL 1 1.329 0.429 6.778 1.00 0.00 H HETATM 147 H84 UNL 1 1.179 0.803 5.053 1.00 0.00 H HETATM 148 H85 UNL 1 -0.526 -1.687 8.175 1.00 0.00 H HETATM 149 H86 UNL 1 0.120 -3.163 7.414 1.00 0.00 H HETATM 150 H87 UNL 1 -0.945 -3.255 8.875 1.00 0.00 H HETATM 151 H88 UNL 1 -1.633 -5.517 4.844 1.00 0.00 H HETATM 152 H89 UNL 1 -0.995 -5.591 6.569 1.00 0.00 H HETATM 153 H90 UNL 1 -0.182 -4.597 5.324 1.00 0.00 H CONECT 1 2 64 65 66 CONECT 2 3 67 68 CONECT 3 4 69 70 CONECT 4 5 71 72 CONECT 5 6 73 74 CONECT 6 7 7 63 CONECT 7 8 75 CONECT 8 9 10 10 CONECT 9 76 77 78 CONECT 10 11 63 CONECT 11 12 79 80 CONECT 12 13 81 82 CONECT 13 14 83 84 CONECT 14 15 85 86 CONECT 15 16 87 88 CONECT 16 17 89 90 CONECT 17 18 91 92 CONECT 18 19 93 94 CONECT 19 20 95 96 CONECT 20 21 97 98 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 99 100 CONECT 25 26 36 101 CONECT 26 27 102 103 CONECT 27 28 CONECT 28 29 29 30 31 CONECT 30 104 CONECT 31 32 CONECT 32 33 105 106 CONECT 33 34 107 108 CONECT 34 35 109 CONECT 35 110 111 112 CONECT 36 37 CONECT 37 38 38 39 CONECT 39 40 113 114 CONECT 40 41 115 116 CONECT 41 42 117 118 CONECT 42 43 119 120 CONECT 43 44 121 122 CONECT 44 45 123 124 CONECT 45 46 125 126 CONECT 46 47 127 128 CONECT 47 48 129 130 CONECT 48 49 131 132 CONECT 49 50 133 134 CONECT 50 51 135 136 CONECT 51 52 61 61 CONECT 52 53 CONECT 53 54 59 59 CONECT 54 55 137 138 CONECT 55 56 139 140 CONECT 56 57 141 142 CONECT 57 58 143 144 CONECT 58 145 146 147 CONECT 59 60 61 CONECT 60 148 149 150 CONECT 61 62 CONECT 62 151 152 153 END SMILES for HMDB0113787 (PE-NMe(11M5/13D5))[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1 INCHI for HMDB0113787 (PE-NMe(11M5/13D5))InChI=1S/C51H90NO10P/c1-7-9-25-31-45-39-42(3)47(60-45)32-27-21-17-15-16-19-23-29-35-50(53)57-40-46(41-59-63(55,56)58-38-37-52-6)61-51(54)36-30-24-20-14-12-11-13-18-22-28-34-49-44(5)43(4)48(62-49)33-26-10-8-2/h39,46,52H,7-38,40-41H2,1-6H3,(H,55,56)/t46-/m1/s1 3D Structure for HMDB0113787 (PE-NMe(11M5/13D5)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C51H90NO10P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 908.252 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 907.6302351 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-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)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C51H90NO10P/c1-7-9-25-31-45-39-42(3)47(60-45)32-27-21-17-15-16-19-23-29-35-50(53)57-40-46(41-59-63(55,56)58-38-37-52-6)61-51(54)36-30-24-20-14-12-11-13-18-22-28-34-49-44(5)43(4)48(62-49)33-26-10-8-2/h39,46,52H,7-38,40-41H2,1-6H3,(H,55,56)/t46-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GTHKWWHYZRAUEE-YACUFSJGSA-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 IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |