Showing metabocard for PE-NMe(22:0/24:0) (HMDB0113533)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-09-08 23:21:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:25:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0113533 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PE-NMe(22:0/24:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PE-NMe(22:0/24:0) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Monomethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe(22:0/24:0), in particular, consists of one chain of behenic acid at the C-1 position and one chain of lignoceric 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 HMDB0113533 (PE-NMe(22:0/24:0))PE-NMe(22:0/24:0) Mrv1652309161700032D 63 62 0 0 1 0 999 V2000 29.3976 11.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4018 10.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3643 11.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6161 10.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0560 10.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0595 10.8436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.0595 11.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0893 10.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8845 10.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6839 11.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4494 10.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2016 11.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9964 10.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3976 9.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 12.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2219 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5077 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7936 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0795 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3654 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6513 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9372 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2231 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5090 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7948 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0807 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3666 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6525 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9383 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2242 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5101 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7960 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0819 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3678 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6537 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9396 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7844 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7844 8.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0703 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3562 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6421 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9280 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2139 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4998 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7857 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0715 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3574 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6433 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9292 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2151 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5010 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7869 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0727 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3586 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6445 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9304 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2163 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5022 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7880 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0739 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3598 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 M END 3D MOL for HMDB0113533 (PE-NMe(22:0/24:0))HMDB0113533 RDKit 3D PE-NMe(22:0/24:0) 166165 0 0 0 0 0 0 0 0999 V2000 -10.5946 -0.6753 -5.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9776 -0.8755 -4.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6232 -1.5843 -4.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1327 -1.7147 -2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 -2.4123 -2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3494 -2.5066 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0075 -3.1948 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 -3.2613 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 -3.9075 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -3.9207 1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 -4.5317 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -4.5516 3.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -5.1452 3.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -5.2000 5.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2859 -5.7476 4.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -7.1310 4.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 -7.5135 4.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -6.5480 3.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 -6.5680 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 -5.5965 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 -5.6790 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7763 -4.7300 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 -3.3311 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 -2.2992 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 -2.6963 -2.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -0.9662 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 0.0681 -2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 0.9983 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 2.0303 -3.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 1.7369 -4.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 0.5046 -4.9391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1653 2.6751 -5.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 4.1402 -5.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 4.4066 -4.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 3.8750 -4.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 4.2157 -3.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 3.5831 -3.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 2.1107 -3.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 1.2605 -2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 0.9878 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 2.0669 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 2.8772 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 3.8811 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 4.7203 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 5.7829 1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 5.3810 3.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 4.3780 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 4.7168 2.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 3.5306 3.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5973 3.6743 2.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7606 3.7525 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2793 2.5136 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 0.7554 -1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2170 1.2684 -0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5176 1.9733 0.3828 P 0 0 0 0 0 5 0 0 0 0 0 0 7.6163 1.3444 1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9251 1.6748 -0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 3.6476 0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 3.9719 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 5.4695 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 6.1932 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 6.0193 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5096 0.3954 -5.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7041 -0.8915 -5.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1692 -1.3241 -6.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7897 0.1140 -3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6409 -1.4693 -3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7669 -2.5462 -4.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9171 -0.9755 -4.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0567 -0.6791 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8872 -2.3326 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0282 -1.8446 -3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9271 -3.4416 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1098 -3.0943 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 -1.5049 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 -2.6779 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 -4.2496 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 -3.8164 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 -2.2353 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 -3.3391 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 -4.9413 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 -2.8806 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 -4.6009 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -4.0367 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -5.6075 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -5.2152 4.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -3.5722 4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 -6.1855 3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 -4.5347 2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -5.8015 5.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 -4.1833 5.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 -5.0189 4.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7574 -5.7245 5.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -7.8119 5.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -7.3345 3.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2357 -7.4497 5.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 -8.5245 4.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7018 -6.9808 3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 -5.5535 3.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 -6.4007 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 -7.5867 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -4.5859 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8828 -5.9183 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -5.3503 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 -6.7268 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 -4.8283 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 -4.9916 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 -3.0827 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -3.1589 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 -0.3688 -3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 0.3589 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 1.4330 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 2.6007 -6.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 2.4680 -6.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 4.6824 -6.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 4.5339 -5.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 4.1559 -3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 5.5384 -4.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 2.7879 -4.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 4.3921 -5.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 5.3301 -3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 4.0285 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 3.9670 -4.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 3.9395 -2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 1.7806 -3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 1.8424 -4.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 0.2286 -2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 1.5550 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 0.2844 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 0.2874 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 1.5876 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 2.7133 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 2.1827 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 3.4946 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 3.2809 2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 4.4829 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 4.0444 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 5.1187 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 6.3523 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 6.5550 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 6.3304 3.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 5.1578 3.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 4.2228 4.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 3.3585 3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 4.6457 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 5.6719 3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 2.5771 3.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 3.5067 4.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1231 2.7365 3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0594 4.5275 3.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 4.6815 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8752 3.8531 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3283 2.1490 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 2.6106 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0275 1.6913 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0332 1.5721 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 0.0363 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1842 2.4944 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 3.5084 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 3.6576 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 5.8041 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9481 5.8056 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2113 7.2247 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 6.9868 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 5.6077 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 5.2966 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 27 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 55 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 20102 1 0 20103 1 0 21104 1 0 21105 1 0 22106 1 0 22107 1 0 23108 1 0 23109 1 0 27110 1 0 28111 1 0 28112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 45139 1 0 45140 1 0 46141 1 0 46142 1 0 47143 1 0 47144 1 0 48145 1 0 48146 1 0 49147 1 0 49148 1 0 50149 1 0 50150 1 0 51151 1 0 51152 1 0 52153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 57158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 61163 1 0 62164 1 0 62165 1 0 62166 1 0 M END 3D SDF for HMDB0113533 (PE-NMe(22:0/24:0))PE-NMe(22:0/24:0) Mrv1652309161700032D 63 62 0 0 1 0 999 V2000 29.3976 11.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4018 10.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3643 11.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6161 10.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0560 10.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0595 10.8436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.0595 11.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0893 10.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8845 10.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6839 11.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4494 10.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2016 11.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9964 10.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3976 9.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 12.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2219 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5077 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7936 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0795 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3654 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6513 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9372 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2231 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5090 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7948 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0807 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3666 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6525 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9383 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2242 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5101 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7960 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0819 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3678 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6537 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9396 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7844 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7844 8.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0703 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3562 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6421 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9280 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2139 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4998 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7857 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0715 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3574 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6433 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9292 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2151 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5010 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7869 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0727 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3586 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6445 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9304 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2163 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5022 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7880 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0739 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3598 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 M END > <DATABASE_ID> HMDB0113533 > <DATABASE_NAME> hmdb > <SMILES> [H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C52H104NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53-3)48-58-51(54)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h50,53H,4-49H2,1-3H3,(H,56,57) > <INCHI_KEY> VWJMBARAFHFKQT-UHFFFAOYSA-N > <FORMULA> C52H104NO8P > <MOLECULAR_WEIGHT> 902.377 > <EXACT_MASS> 901.749956311 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 166 > <JCHEM_AVERAGE_POLARIZABILITY> 118.10162823466194 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [3-(docosanoyloxy)-2-(tetracosanoyloxy)propoxy][2-(methylamino)ethoxy]phosphinic acid > <ALOGPS_LOGP> 9.89 > <JCHEM_LOGP> 16.898558817440566 > <ALOGPS_LOGS> -7.48 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8561780131739214 > <JCHEM_PKA_STRONGEST_BASIC> 10.045225536699881 > <JCHEM_POLAR_SURFACE_AREA> 120.38999999999999 > <JCHEM_REFRACTIVITY> 260.1925 > <JCHEM_ROTATABLE_BOND_COUNT> 54 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.96e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-(docosanoyloxy)-2-(tetracosanoyloxy)propoxy(2-(methylamino)ethoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0113533 (PE-NMe(22:0/24:0))HMDB0113533 RDKit 3D PE-NMe(22:0/24:0) 166165 0 0 0 0 0 0 0 0999 V2000 -10.5946 -0.6753 -5.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9776 -0.8755 -4.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6232 -1.5843 -4.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1327 -1.7147 -2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 -2.4123 -2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3494 -2.5066 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0075 -3.1948 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 -3.2613 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 -3.9075 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -3.9207 1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 -4.5317 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -4.5516 3.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -5.1452 3.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -5.2000 5.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2859 -5.7476 4.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -7.1310 4.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 -7.5135 4.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -6.5480 3.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 -6.5680 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 -5.5965 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 -5.6790 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7763 -4.7300 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 -3.3311 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 -2.2992 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 -2.6963 -2.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -0.9662 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 0.0681 -2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 0.9983 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 2.0303 -3.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 1.7369 -4.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 0.5046 -4.9391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1653 2.6751 -5.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 4.1402 -5.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 4.4066 -4.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 3.8750 -4.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 4.2157 -3.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 3.5831 -3.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 2.1107 -3.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 1.2605 -2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 0.9878 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 2.0669 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 2.8772 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 3.8811 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 4.7203 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 5.7829 1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 5.3810 3.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 4.3780 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 4.7168 2.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 3.5306 3.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5973 3.6743 2.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7606 3.7525 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2793 2.5136 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 0.7554 -1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2170 1.2684 -0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5176 1.9733 0.3828 P 0 0 0 0 0 5 0 0 0 0 0 0 7.6163 1.3444 1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9251 1.6748 -0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 3.6476 0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 3.9719 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 5.4695 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 6.1932 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 6.0193 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5096 0.3954 -5.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7041 -0.8915 -5.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1692 -1.3241 -6.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7897 0.1140 -3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6409 -1.4693 -3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7669 -2.5462 -4.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9171 -0.9755 -4.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0567 -0.6791 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8872 -2.3326 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0282 -1.8446 -3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9271 -3.4416 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1098 -3.0943 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 -1.5049 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 -2.6779 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 -4.2496 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 -3.8164 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 -2.2353 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 -3.3391 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 -4.9413 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 -2.8806 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 -4.6009 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -4.0367 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -5.6075 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -5.2152 4.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -3.5722 4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 -6.1855 3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 -4.5347 2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -5.8015 5.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 -4.1833 5.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 -5.0189 4.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7574 -5.7245 5.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -7.8119 5.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -7.3345 3.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2357 -7.4497 5.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 -8.5245 4.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7018 -6.9808 3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 -5.5535 3.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 -6.4007 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 -7.5867 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -4.5859 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8828 -5.9183 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -5.3503 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 -6.7268 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 -4.8283 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 -4.9916 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 -3.0827 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -3.1589 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 -0.3688 -3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 0.3589 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 1.4330 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 2.6007 -6.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 2.4680 -6.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 4.6824 -6.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 4.5339 -5.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 4.1559 -3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 5.5384 -4.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 2.7879 -4.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 4.3921 -5.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 5.3301 -3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 4.0285 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 3.9670 -4.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 3.9395 -2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 1.7806 -3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 1.8424 -4.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 0.2286 -2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 1.5550 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 0.2844 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 0.2874 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 1.5876 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 2.7133 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 2.1827 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 3.4946 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 3.2809 2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 4.4829 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 4.0444 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 5.1187 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 6.3523 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 6.5550 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 6.3304 3.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 5.1578 3.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 4.2228 4.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 3.3585 3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 4.6457 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 5.6719 3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 2.5771 3.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 3.5067 4.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1231 2.7365 3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0594 4.5275 3.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 4.6815 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8752 3.8531 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3283 2.1490 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 2.6106 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0275 1.6913 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0332 1.5721 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 0.0363 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1842 2.4944 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 3.5084 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 3.6576 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 5.8041 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9481 5.8056 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2113 7.2247 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 6.9868 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 5.6077 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 5.2966 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 27 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 55 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 20102 1 0 20103 1 0 21104 1 0 21105 1 0 22106 1 0 22107 1 0 23108 1 0 23109 1 0 27110 1 0 28111 1 0 28112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 45139 1 0 45140 1 0 46141 1 0 46142 1 0 47143 1 0 47144 1 0 48145 1 0 48146 1 0 49147 1 0 49148 1 0 50149 1 0 50150 1 0 51151 1 0 51152 1 0 52153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 57158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 61163 1 0 62164 1 0 62165 1 0 62166 1 0 M END PDB for HMDB0113533 (PE-NMe(22:0/24:0))HEADER PROTEIN 16-SEP-17 NONE TITLE NULL COMPND MOLECULE: PE-NMe(22:0/24:0) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-SEP-17 0 HETATM 1 H UNK 0 54.876 22.296 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 54.883 20.352 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 52.947 21.185 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 51.550 20.518 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 56.368 21.019 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 57.971 20.241 0.000 0.00 0.00 O+0 HETATM 7 P UNK 0 59.844 20.241 0.000 0.00 0.00 P+0 HETATM 8 O UNK 0 59.844 21.781 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 59.900 18.701 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 61.384 20.186 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 62.877 20.908 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 64.305 20.186 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 65.710 21.112 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 67.193 20.144 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 54.875 17.971 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 50.280 21.390 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 50.280 22.830 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 48.948 20.619 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 47.614 21.390 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 46.281 20.619 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 44.948 21.390 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 43.615 20.619 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 42.282 21.390 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 40.949 20.619 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 39.616 21.390 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 38.283 20.619 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 36.950 21.390 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 35.617 20.619 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 34.284 21.390 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 32.951 20.619 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 31.618 21.390 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 30.285 20.619 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 28.952 21.390 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 27.619 20.619 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 26.286 21.390 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 24.953 20.619 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 23.620 21.390 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 22.287 20.619 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 53.731 16.940 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 53.731 15.500 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 52.398 17.711 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 51.065 16.940 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 49.732 17.711 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 48.399 16.940 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 47.066 17.711 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 45.733 16.940 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 44.400 17.711 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 43.067 16.940 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 41.734 17.711 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 40.401 16.940 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 39.068 17.711 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 37.735 16.940 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 36.402 17.711 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 35.069 16.940 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 33.736 17.711 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 32.403 16.940 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 31.070 17.711 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 29.737 16.940 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 28.404 17.711 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 27.071 16.940 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 25.738 17.711 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 24.405 16.940 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 23.072 17.711 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 5 15 CONECT 3 2 4 CONECT 4 3 16 CONECT 5 2 6 CONECT 6 5 7 CONECT 7 6 8 9 10 CONECT 8 7 CONECT 9 7 CONECT 10 7 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 CONECT 15 2 39 CONECT 16 4 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 CONECT 39 15 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 MASTER 0 0 0 0 0 0 0 0 63 0 124 0 END 3D PDB for HMDB0113533 (PE-NMe(22:0/24:0))COMPND HMDB0113533 HETATM 1 C1 UNL 1 -10.595 -0.675 -5.483 1.00 0.00 C HETATM 2 C2 UNL 1 -9.978 -0.875 -4.127 1.00 0.00 C HETATM 3 C3 UNL 1 -8.623 -1.584 -4.194 1.00 0.00 C HETATM 4 C4 UNL 1 -8.133 -1.715 -2.754 1.00 0.00 C HETATM 5 C5 UNL 1 -6.794 -2.412 -2.688 1.00 0.00 C HETATM 6 C6 UNL 1 -6.349 -2.507 -1.246 1.00 0.00 C HETATM 7 C7 UNL 1 -5.008 -3.195 -1.155 1.00 0.00 C HETATM 8 C8 UNL 1 -4.568 -3.261 0.298 1.00 0.00 C HETATM 9 C9 UNL 1 -3.224 -3.908 0.435 1.00 0.00 C HETATM 10 C10 UNL 1 -2.858 -3.921 1.926 1.00 0.00 C HETATM 11 C11 UNL 1 -1.491 -4.532 2.101 1.00 0.00 C HETATM 12 C12 UNL 1 -1.070 -4.552 3.547 1.00 0.00 C HETATM 13 C13 UNL 1 0.336 -5.145 3.621 1.00 0.00 C HETATM 14 C14 UNL 1 0.880 -5.200 5.020 1.00 0.00 C HETATM 15 C15 UNL 1 2.286 -5.748 4.984 1.00 0.00 C HETATM 16 C16 UNL 1 2.403 -7.131 4.447 1.00 0.00 C HETATM 17 C17 UNL 1 3.882 -7.514 4.422 1.00 0.00 C HETATM 18 C18 UNL 1 4.668 -6.548 3.545 1.00 0.00 C HETATM 19 C19 UNL 1 4.124 -6.568 2.165 1.00 0.00 C HETATM 20 C20 UNL 1 4.825 -5.596 1.204 1.00 0.00 C HETATM 21 C21 UNL 1 4.186 -5.679 -0.148 1.00 0.00 C HETATM 22 C22 UNL 1 4.776 -4.730 -1.145 1.00 0.00 C HETATM 23 C23 UNL 1 4.631 -3.331 -0.653 1.00 0.00 C HETATM 24 C24 UNL 1 5.091 -2.299 -1.650 1.00 0.00 C HETATM 25 O1 UNL 1 5.514 -2.696 -2.757 1.00 0.00 O HETATM 26 O2 UNL 1 5.046 -0.966 -1.369 1.00 0.00 O HETATM 27 C25 UNL 1 5.445 0.068 -2.324 1.00 0.00 C HETATM 28 C26 UNL 1 4.276 0.998 -2.358 1.00 0.00 C HETATM 29 O3 UNL 1 4.253 2.030 -3.290 1.00 0.00 O HETATM 30 C27 UNL 1 4.265 1.737 -4.657 1.00 0.00 C HETATM 31 O4 UNL 1 4.356 0.505 -4.939 1.00 0.00 O HETATM 32 C28 UNL 1 4.165 2.675 -5.754 1.00 0.00 C HETATM 33 C29 UNL 1 4.108 4.140 -5.373 1.00 0.00 C HETATM 34 C30 UNL 1 3.098 4.407 -4.322 1.00 0.00 C HETATM 35 C31 UNL 1 1.706 3.875 -4.578 1.00 0.00 C HETATM 36 C32 UNL 1 0.905 4.216 -3.298 1.00 0.00 C HETATM 37 C33 UNL 1 -0.467 3.583 -3.339 1.00 0.00 C HETATM 38 C34 UNL 1 -0.407 2.111 -3.463 1.00 0.00 C HETATM 39 C35 UNL 1 0.188 1.260 -2.442 1.00 0.00 C HETATM 40 C36 UNL 1 -0.408 0.988 -1.139 1.00 0.00 C HETATM 41 C37 UNL 1 -0.700 2.067 -0.198 1.00 0.00 C HETATM 42 C38 UNL 1 0.460 2.877 0.242 1.00 0.00 C HETATM 43 C39 UNL 1 0.038 3.881 1.328 1.00 0.00 C HETATM 44 C40 UNL 1 -1.084 4.720 0.916 1.00 0.00 C HETATM 45 C41 UNL 1 -1.521 5.783 1.869 1.00 0.00 C HETATM 46 C42 UNL 1 -1.873 5.381 3.238 1.00 0.00 C HETATM 47 C43 UNL 1 -2.936 4.378 3.451 1.00 0.00 C HETATM 48 C44 UNL 1 -4.289 4.717 2.922 1.00 0.00 C HETATM 49 C45 UNL 1 -5.185 3.531 3.333 1.00 0.00 C HETATM 50 C46 UNL 1 -6.597 3.674 2.904 1.00 0.00 C HETATM 51 C47 UNL 1 -6.761 3.753 1.424 1.00 0.00 C HETATM 52 C48 UNL 1 -6.279 2.514 0.740 1.00 0.00 C HETATM 53 C49 UNL 1 6.646 0.755 -1.641 1.00 0.00 C HETATM 54 O5 UNL 1 6.217 1.268 -0.401 1.00 0.00 O HETATM 55 P1 UNL 1 7.518 1.973 0.383 1.00 0.00 P HETATM 56 O6 UNL 1 7.616 1.344 1.781 1.00 0.00 O HETATM 57 O7 UNL 1 8.925 1.675 -0.493 1.00 0.00 O HETATM 58 O8 UNL 1 7.360 3.648 0.574 1.00 0.00 O HETATM 59 C50 UNL 1 6.139 3.972 1.185 1.00 0.00 C HETATM 60 C51 UNL 1 6.100 5.469 1.341 1.00 0.00 C HETATM 61 N1 UNL 1 6.194 6.193 0.109 1.00 0.00 N HETATM 62 C52 UNL 1 5.016 6.019 -0.728 1.00 0.00 C HETATM 63 H1 UNL 1 -10.510 0.395 -5.781 1.00 0.00 H HETATM 64 H2 UNL 1 -11.704 -0.892 -5.450 1.00 0.00 H HETATM 65 H3 UNL 1 -10.169 -1.324 -6.267 1.00 0.00 H HETATM 66 H4 UNL 1 -9.790 0.114 -3.651 1.00 0.00 H HETATM 67 H5 UNL 1 -10.641 -1.469 -3.452 1.00 0.00 H HETATM 68 H6 UNL 1 -8.767 -2.546 -4.694 1.00 0.00 H HETATM 69 H7 UNL 1 -7.917 -0.975 -4.808 1.00 0.00 H HETATM 70 H8 UNL 1 -8.057 -0.679 -2.355 1.00 0.00 H HETATM 71 H9 UNL 1 -8.887 -2.333 -2.210 1.00 0.00 H HETATM 72 H10 UNL 1 -6.028 -1.845 -3.263 1.00 0.00 H HETATM 73 H11 UNL 1 -6.927 -3.442 -3.072 1.00 0.00 H HETATM 74 H12 UNL 1 -7.110 -3.094 -0.702 1.00 0.00 H HETATM 75 H13 UNL 1 -6.308 -1.505 -0.775 1.00 0.00 H HETATM 76 H14 UNL 1 -4.261 -2.678 -1.770 1.00 0.00 H HETATM 77 H15 UNL 1 -5.186 -4.250 -1.502 1.00 0.00 H HETATM 78 H16 UNL 1 -5.308 -3.816 0.899 1.00 0.00 H HETATM 79 H17 UNL 1 -4.473 -2.235 0.721 1.00 0.00 H HETATM 80 H18 UNL 1 -2.442 -3.339 -0.121 1.00 0.00 H HETATM 81 H19 UNL 1 -3.282 -4.941 0.046 1.00 0.00 H HETATM 82 H20 UNL 1 -2.918 -2.881 2.274 1.00 0.00 H HETATM 83 H21 UNL 1 -3.607 -4.601 2.395 1.00 0.00 H HETATM 84 H22 UNL 1 -0.715 -4.037 1.516 1.00 0.00 H HETATM 85 H23 UNL 1 -1.562 -5.607 1.786 1.00 0.00 H HETATM 86 H24 UNL 1 -1.771 -5.215 4.110 1.00 0.00 H HETATM 87 H25 UNL 1 -1.059 -3.572 4.031 1.00 0.00 H HETATM 88 H26 UNL 1 0.314 -6.185 3.202 1.00 0.00 H HETATM 89 H27 UNL 1 0.978 -4.535 2.969 1.00 0.00 H HETATM 90 H28 UNL 1 0.248 -5.802 5.701 1.00 0.00 H HETATM 91 H29 UNL 1 0.941 -4.183 5.441 1.00 0.00 H HETATM 92 H30 UNL 1 2.874 -5.019 4.359 1.00 0.00 H HETATM 93 H31 UNL 1 2.757 -5.725 5.987 1.00 0.00 H HETATM 94 H32 UNL 1 1.960 -7.812 5.227 1.00 0.00 H HETATM 95 H33 UNL 1 1.911 -7.334 3.497 1.00 0.00 H HETATM 96 H34 UNL 1 4.236 -7.450 5.463 1.00 0.00 H HETATM 97 H35 UNL 1 4.024 -8.524 4.010 1.00 0.00 H HETATM 98 H36 UNL 1 5.702 -6.981 3.503 1.00 0.00 H HETATM 99 H37 UNL 1 4.778 -5.554 3.988 1.00 0.00 H HETATM 100 H38 UNL 1 3.028 -6.401 2.139 1.00 0.00 H HETATM 101 H39 UNL 1 4.277 -7.587 1.731 1.00 0.00 H HETATM 102 H40 UNL 1 4.790 -4.586 1.644 1.00 0.00 H HETATM 103 H41 UNL 1 5.883 -5.918 1.095 1.00 0.00 H HETATM 104 H42 UNL 1 3.105 -5.350 -0.022 1.00 0.00 H HETATM 105 H43 UNL 1 4.158 -6.727 -0.532 1.00 0.00 H HETATM 106 H44 UNL 1 4.137 -4.828 -2.076 1.00 0.00 H HETATM 107 H45 UNL 1 5.808 -4.992 -1.440 1.00 0.00 H HETATM 108 H46 UNL 1 3.572 -3.083 -0.444 1.00 0.00 H HETATM 109 H47 UNL 1 5.185 -3.159 0.312 1.00 0.00 H HETATM 110 H48 UNL 1 5.767 -0.369 -3.243 1.00 0.00 H HETATM 111 H49 UNL 1 3.339 0.359 -2.504 1.00 0.00 H HETATM 112 H50 UNL 1 4.097 1.433 -1.318 1.00 0.00 H HETATM 113 H51 UNL 1 4.986 2.601 -6.521 1.00 0.00 H HETATM 114 H52 UNL 1 3.230 2.468 -6.341 1.00 0.00 H HETATM 115 H53 UNL 1 3.777 4.682 -6.296 1.00 0.00 H HETATM 116 H54 UNL 1 5.072 4.534 -5.044 1.00 0.00 H HETATM 117 H55 UNL 1 3.395 4.156 -3.294 1.00 0.00 H HETATM 118 H56 UNL 1 2.966 5.538 -4.299 1.00 0.00 H HETATM 119 H57 UNL 1 1.707 2.788 -4.776 1.00 0.00 H HETATM 120 H58 UNL 1 1.300 4.392 -5.465 1.00 0.00 H HETATM 121 H59 UNL 1 0.721 5.330 -3.389 1.00 0.00 H HETATM 122 H60 UNL 1 1.531 4.029 -2.459 1.00 0.00 H HETATM 123 H61 UNL 1 -0.961 3.967 -4.280 1.00 0.00 H HETATM 124 H62 UNL 1 -1.120 3.939 -2.526 1.00 0.00 H HETATM 125 H63 UNL 1 -1.513 1.781 -3.543 1.00 0.00 H HETATM 126 H64 UNL 1 -0.045 1.842 -4.501 1.00 0.00 H HETATM 127 H65 UNL 1 0.374 0.229 -2.934 1.00 0.00 H HETATM 128 H66 UNL 1 1.282 1.555 -2.230 1.00 0.00 H HETATM 129 H67 UNL 1 0.339 0.284 -0.590 1.00 0.00 H HETATM 130 H68 UNL 1 -1.328 0.287 -1.250 1.00 0.00 H HETATM 131 H69 UNL 1 -1.135 1.588 0.744 1.00 0.00 H HETATM 132 H70 UNL 1 -1.561 2.713 -0.557 1.00 0.00 H HETATM 133 H71 UNL 1 1.172 2.183 0.758 1.00 0.00 H HETATM 134 H72 UNL 1 0.949 3.495 -0.504 1.00 0.00 H HETATM 135 H73 UNL 1 -0.098 3.281 2.241 1.00 0.00 H HETATM 136 H74 UNL 1 0.977 4.483 1.521 1.00 0.00 H HETATM 137 H75 UNL 1 -1.995 4.044 0.811 1.00 0.00 H HETATM 138 H76 UNL 1 -0.922 5.119 -0.102 1.00 0.00 H HETATM 139 H77 UNL 1 -2.391 6.352 1.430 1.00 0.00 H HETATM 140 H78 UNL 1 -0.696 6.555 1.900 1.00 0.00 H HETATM 141 H79 UNL 1 -2.274 6.330 3.743 1.00 0.00 H HETATM 142 H80 UNL 1 -0.991 5.158 3.892 1.00 0.00 H HETATM 143 H81 UNL 1 -3.064 4.223 4.560 1.00 0.00 H HETATM 144 H82 UNL 1 -2.692 3.358 3.077 1.00 0.00 H HETATM 145 H83 UNL 1 -4.247 4.646 1.799 1.00 0.00 H HETATM 146 H84 UNL 1 -4.710 5.672 3.233 1.00 0.00 H HETATM 147 H85 UNL 1 -4.699 2.577 3.045 1.00 0.00 H HETATM 148 H86 UNL 1 -5.193 3.507 4.469 1.00 0.00 H HETATM 149 H87 UNL 1 -7.123 2.736 3.261 1.00 0.00 H HETATM 150 H88 UNL 1 -7.059 4.528 3.440 1.00 0.00 H HETATM 151 H89 UNL 1 -6.334 4.682 0.991 1.00 0.00 H HETATM 152 H90 UNL 1 -7.875 3.853 1.242 1.00 0.00 H HETATM 153 H91 UNL 1 -5.328 2.149 1.159 1.00 0.00 H HETATM 154 H92 UNL 1 -6.172 2.611 -0.354 1.00 0.00 H HETATM 155 H93 UNL 1 -7.028 1.691 0.937 1.00 0.00 H HETATM 156 H94 UNL 1 7.033 1.572 -2.277 1.00 0.00 H HETATM 157 H95 UNL 1 7.464 0.036 -1.467 1.00 0.00 H HETATM 158 H96 UNL 1 9.184 2.494 -0.961 1.00 0.00 H HETATM 159 H97 UNL 1 6.135 3.508 2.177 1.00 0.00 H HETATM 160 H98 UNL 1 5.273 3.658 0.558 1.00 0.00 H HETATM 161 H99 UNL 1 5.168 5.804 1.859 1.00 0.00 H HETATM 162 HA0 UNL 1 6.948 5.806 2.001 1.00 0.00 H HETATM 163 HA1 UNL 1 6.211 7.225 0.365 1.00 0.00 H HETATM 164 HA2 UNL 1 4.677 6.987 -1.151 1.00 0.00 H HETATM 165 HA3 UNL 1 4.177 5.608 -0.120 1.00 0.00 H HETATM 166 HA4 UNL 1 5.284 5.297 -1.531 1.00 0.00 H CONECT 1 2 63 64 65 CONECT 2 3 66 67 CONECT 3 4 68 69 CONECT 4 5 70 71 CONECT 5 6 72 73 CONECT 6 7 74 75 CONECT 7 8 76 77 CONECT 8 9 78 79 CONECT 9 10 80 81 CONECT 10 11 82 83 CONECT 11 12 84 85 CONECT 12 13 86 87 CONECT 13 14 88 89 CONECT 14 15 90 91 CONECT 15 16 92 93 CONECT 16 17 94 95 CONECT 17 18 96 97 CONECT 18 19 98 99 CONECT 19 20 100 101 CONECT 20 21 102 103 CONECT 21 22 104 105 CONECT 22 23 106 107 CONECT 23 24 108 109 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 53 110 CONECT 28 29 111 112 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 113 114 CONECT 33 34 115 116 CONECT 34 35 117 118 CONECT 35 36 119 120 CONECT 36 37 121 122 CONECT 37 38 123 124 CONECT 38 39 125 126 CONECT 39 40 127 128 CONECT 40 41 129 130 CONECT 41 42 131 132 CONECT 42 43 133 134 CONECT 43 44 135 136 CONECT 44 45 137 138 CONECT 45 46 139 140 CONECT 46 47 141 142 CONECT 47 48 143 144 CONECT 48 49 145 146 CONECT 49 50 147 148 CONECT 50 51 149 150 CONECT 51 52 151 152 CONECT 52 153 154 155 CONECT 53 54 156 157 CONECT 54 55 CONECT 55 56 56 57 58 CONECT 57 158 CONECT 58 59 CONECT 59 60 159 160 CONECT 60 61 161 162 CONECT 61 62 163 CONECT 62 164 165 166 END SMILES for HMDB0113533 (PE-NMe(22:0/24:0))[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC INCHI for HMDB0113533 (PE-NMe(22:0/24:0))InChI=1S/C52H104NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53-3)48-58-51(54)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h50,53H,4-49H2,1-3H3,(H,56,57) 3D Structure for HMDB0113533 (PE-NMe(22:0/24:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C52H104NO8P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 902.377 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 901.749956311 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [3-(docosanoyloxy)-2-(tetracosanoyloxy)propoxy][2-(methylamino)ethoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-(docosanoyloxy)-2-(tetracosanoyloxy)propoxy(2-(methylamino)ethoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H104NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53-3)48-58-51(54)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h50,53H,4-49H2,1-3H3,(H,56,57) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VWJMBARAFHFKQT-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Glycerophospholipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Glycerophosphoethanolamines | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Monomethylphosphatidylethanolamines | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention 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 | 131820645 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |