Showing metabocard for PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)) (HMDB0114592)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-09-09 02:07:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:25:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0114592 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Dimethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)), in particular, consists of one chain of docosahexaenoic acid at the C-1 position and one chain of dihomo-gamma-linolenic 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 HMDB0114592 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)))PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)) Mrv1652309161704182D 60 59 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 35.1995 12.1350 0.0000 C 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 23.9686 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2545 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5404 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7154 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0013 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2872 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4622 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7481 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0340 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2090 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4948 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7807 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9557 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2416 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5275 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7025 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9884 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2743 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5827 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5827 8.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8686 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1545 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4404 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7262 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0121 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2980 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5839 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7589 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0448 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3307 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5057 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7916 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0775 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2525 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5383 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8242 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1101 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3960 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6819 9.4980 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 17 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 13 16 1 0 0 0 0 15 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 40 41 2 0 0 0 0 40 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 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 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 M END 3D MOL for HMDB0114592 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)))HMDB0114592 RDKit 3D PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)) 139138 0 0 0 0 0 0 0 0999 V2000 9.8876 -5.6707 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6634 -4.8100 -1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6858 -3.6499 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 -3.3609 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 -3.9850 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 -5.2258 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -5.4394 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 -4.3502 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -4.2704 -2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -3.2124 -3.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -2.0032 -2.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -0.8121 -2.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 0.2519 -3.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7934 0.4595 -4.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 1.4606 -3.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 2.3365 -2.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 2.5817 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8990 2.3905 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 3.3901 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5755 4.7808 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 5.3495 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 4.7255 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 3.7481 0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 5.1926 1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 4.8626 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 4.9753 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 4.7164 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 3.3917 2.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 3.1190 2.6198 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4894 4.2699 3.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 3.1559 1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 1.6654 3.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 1.8396 4.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 0.5349 5.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 -0.3329 4.9044 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 -1.5927 5.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4262 -0.5862 3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 4.1249 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 4.4147 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 5.6041 -1.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 3.3456 -2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 2.0674 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 0.8562 -2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4566 -0.3551 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 -0.5650 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -1.8206 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -1.5638 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6696 -2.2552 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -3.4666 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -3.3436 -2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 -4.1648 -2.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 -5.3160 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8454 -5.3684 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7871 -4.4969 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 -3.1517 -2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1606 -2.1049 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5552 -2.3698 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8828 -1.2949 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8099 0.0421 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8253 -5.1163 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8941 -5.9797 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8961 -6.5961 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7646 -5.4088 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9456 -4.4810 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5649 -2.9583 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9688 -2.4034 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5749 -4.1154 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 -3.1955 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6506 -6.1580 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 -6.4412 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 -3.4841 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 -4.8305 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 -5.1651 -3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 -3.1777 -4.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 -2.0367 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 -1.8110 -2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 -0.8266 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 1.0418 -3.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3051 -0.5581 -4.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6606 0.6571 -5.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7067 1.4866 -4.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 3.0538 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9774 3.5728 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 1.8771 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 1.3889 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3341 3.1511 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5242 5.4216 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 5.0064 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 5.2947 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 6.4725 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 5.5014 2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 3.8152 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 6.0396 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 5.4242 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 4.8728 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1362 3.2269 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 2.5188 5.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 2.3377 4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 0.0307 5.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 0.7268 6.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 -2.4466 4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 -1.7785 6.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 -1.6014 6.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 0.1479 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 -0.6657 3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 -1.5781 3.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 3.5506 -3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 3.2049 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 1.9811 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 2.2726 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 0.6873 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 1.0134 -3.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 -0.2565 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 -1.2425 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3637 -0.8044 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 0.2772 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 -2.6842 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -1.8705 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 -0.6802 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -1.9404 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -3.7560 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 -4.2950 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 -2.4999 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3493 -3.9924 -3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7819 -5.6707 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 -6.2077 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1508 -6.3348 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7929 -4.8477 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6305 -3.1216 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 -2.8322 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1596 -1.1258 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4199 -2.1930 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6548 -3.3577 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2562 -2.2143 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8931 -1.4750 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1219 -1.3475 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8498 0.5706 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0418 -0.0422 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5930 0.7120 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 26 38 1 0 38 39 1 0 39 40 2 0 39 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 2 0 48 49 1 0 49 50 1 0 50 51 2 0 51 52 1 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 31 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 36101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 37106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 47119 1 0 48120 1 0 49121 1 0 49122 1 0 50123 1 0 51124 1 0 52125 1 0 52126 1 0 53127 1 0 54128 1 0 55129 1 0 55130 1 0 56131 1 0 56132 1 0 57133 1 0 57134 1 0 58135 1 0 58136 1 0 59137 1 0 59138 1 0 59139 1 0 M END 3D SDF for HMDB0114592 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)))PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)) Mrv1652309161704182D 60 59 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 35.1995 12.1350 0.0000 C 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 23.9686 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2545 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5404 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7154 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0013 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2872 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4622 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7481 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0340 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2090 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4948 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7807 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9557 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2416 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5275 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7025 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9884 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2743 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5827 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5827 8.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8686 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1545 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4404 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7262 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0121 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2980 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5839 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7589 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0448 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3307 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5057 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7916 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0775 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2525 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5383 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8242 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1101 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3960 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6819 9.4980 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 17 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 13 16 1 0 0 0 0 15 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 40 41 2 0 0 0 0 40 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 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 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 M END > <DATABASE_ID> HMDB0114592 > <DATABASE_NAME> hmdb > <SMILES> [H]C(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC > <INCHI_IDENTIFIER> InChI=1S/C49H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3)4)58-49(52)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,24,26,28-31,35,37,47H,5-6,8,10-12,17-18,23,25,27,32-34,36,38-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,16-14-,21-19-,22-20-,26-24-,30-28-,31-29-,37-35- > <INCHI_KEY> NXCDWLLMMQMFNB-KJMFTBLPSA-N > <FORMULA> C49H80NO8P > <MOLECULAR_WEIGHT> 842.152 > <EXACT_MASS> 841.562155538 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 139 > <JCHEM_AVERAGE_POLARIZABILITY> 98.12914127749642 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [2-(dimethylamino)ethoxy]({3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy})phosphinic acid > <ALOGPS_LOGP> 8.46 > <JCHEM_LOGP> 11.986393636182171 > <ALOGPS_LOGS> -7.13 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8560611745906908 > <JCHEM_PKA_STRONGEST_BASIC> 9.086822072541375 > <JCHEM_POLAR_SURFACE_AREA> 111.6 > <JCHEM_REFRACTIVITY> 257.1326000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 41 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.30e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(dimethylamino)ethoxy(3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0114592 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)))HMDB0114592 RDKit 3D PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)) 139138 0 0 0 0 0 0 0 0999 V2000 9.8876 -5.6707 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6634 -4.8100 -1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6858 -3.6499 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 -3.3609 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 -3.9850 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 -5.2258 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -5.4394 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 -4.3502 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -4.2704 -2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -3.2124 -3.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -2.0032 -2.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -0.8121 -2.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 0.2519 -3.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7934 0.4595 -4.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 1.4606 -3.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 2.3365 -2.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 2.5817 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8990 2.3905 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 3.3901 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5755 4.7808 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 5.3495 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 4.7255 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 3.7481 0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 5.1926 1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 4.8626 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 4.9753 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 4.7164 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 3.3917 2.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 3.1190 2.6198 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4894 4.2699 3.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 3.1559 1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 1.6654 3.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 1.8396 4.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 0.5349 5.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 -0.3329 4.9044 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 -1.5927 5.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4262 -0.5862 3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 4.1249 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 4.4147 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 5.6041 -1.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 3.3456 -2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 2.0674 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 0.8562 -2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4566 -0.3551 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 -0.5650 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -1.8206 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -1.5638 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6696 -2.2552 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -3.4666 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -3.3436 -2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 -4.1648 -2.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 -5.3160 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8454 -5.3684 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7871 -4.4969 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 -3.1517 -2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1606 -2.1049 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5552 -2.3698 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8828 -1.2949 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8099 0.0421 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8253 -5.1163 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8941 -5.9797 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8961 -6.5961 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7646 -5.4088 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9456 -4.4810 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5649 -2.9583 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9688 -2.4034 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5749 -4.1154 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 -3.1955 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6506 -6.1580 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 -6.4412 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 -3.4841 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 -4.8305 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 -5.1651 -3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 -3.1777 -4.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 -2.0367 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 -1.8110 -2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 -0.8266 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 1.0418 -3.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3051 -0.5581 -4.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6606 0.6571 -5.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7067 1.4866 -4.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 3.0538 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9774 3.5728 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 1.8771 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 1.3889 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3341 3.1511 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5242 5.4216 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 5.0064 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 5.2947 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 6.4725 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 5.5014 2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 3.8152 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 6.0396 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 5.4242 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 4.8728 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1362 3.2269 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 2.5188 5.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 2.3377 4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 0.0307 5.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 0.7268 6.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 -2.4466 4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 -1.7785 6.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 -1.6014 6.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 0.1479 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 -0.6657 3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 -1.5781 3.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 3.5506 -3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 3.2049 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 1.9811 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 2.2726 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 0.6873 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 1.0134 -3.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 -0.2565 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 -1.2425 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3637 -0.8044 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 0.2772 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 -2.6842 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -1.8705 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 -0.6802 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -1.9404 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -3.7560 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 -4.2950 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 -2.4999 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3493 -3.9924 -3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7819 -5.6707 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 -6.2077 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1508 -6.3348 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7929 -4.8477 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6305 -3.1216 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 -2.8322 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1596 -1.1258 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4199 -2.1930 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6548 -3.3577 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2562 -2.2143 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8931 -1.4750 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1219 -1.3475 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8498 0.5706 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0418 -0.0422 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5930 0.7120 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 26 38 1 0 38 39 1 0 39 40 2 0 39 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 2 0 48 49 1 0 49 50 1 0 50 51 2 0 51 52 1 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 31 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 36101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 37106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 47119 1 0 48120 1 0 49121 1 0 49122 1 0 50123 1 0 51124 1 0 52125 1 0 52126 1 0 53127 1 0 54128 1 0 55129 1 0 55130 1 0 56131 1 0 56132 1 0 57133 1 0 57134 1 0 58135 1 0 58136 1 0 59137 1 0 59138 1 0 59139 1 0 M END PDB for HMDB0114592 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)))HEADER PROTEIN 16-SEP-17 NONE TITLE NULL COMPND MOLECULE: PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14 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 65.706 22.652 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 50.280 21.390 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 50.280 22.830 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 48.948 20.619 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 47.614 21.390 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 46.281 20.619 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 44.741 20.619 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 43.408 21.390 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 42.075 20.619 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 40.535 20.619 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 39.202 21.390 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 37.869 20.619 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 36.329 20.619 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 34.996 21.390 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 33.663 20.619 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 32.123 20.619 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 30.790 21.390 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 29.457 20.619 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 27.917 20.619 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 26.584 21.390 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 25.251 20.619 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 23.711 20.619 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 22.378 21.390 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 21.045 20.619 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 53.354 17.730 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 53.354 16.290 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 52.021 18.501 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 50.688 17.730 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 49.355 18.501 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 48.022 17.730 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 46.689 18.501 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 45.356 17.730 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 44.023 18.501 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 42.483 18.501 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 41.150 17.730 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 39.817 18.501 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 38.277 18.501 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 36.944 17.730 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 35.611 18.501 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 34.071 18.501 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 32.738 17.730 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 31.405 18.501 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 30.072 17.730 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 28.739 18.501 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 27.406 17.730 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 5 15 CONECT 3 2 4 CONECT 4 3 17 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 16 CONECT 14 13 CONECT 15 2 40 CONECT 16 13 CONECT 17 4 18 19 CONECT 18 17 CONECT 19 17 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 39 CONECT 39 38 CONECT 40 15 41 42 CONECT 41 40 CONECT 42 40 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 MASTER 0 0 0 0 0 0 0 0 60 0 118 0 END 3D PDB for HMDB0114592 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)))COMPND HMDB0114592 HETATM 1 C1 UNL 1 9.888 -5.671 -1.290 1.00 0.00 C HETATM 2 C2 UNL 1 8.663 -4.810 -1.650 1.00 0.00 C HETATM 3 C3 UNL 1 8.686 -3.650 -0.769 1.00 0.00 C HETATM 4 C4 UNL 1 7.756 -3.361 0.076 1.00 0.00 C HETATM 5 C5 UNL 1 6.502 -3.985 0.440 1.00 0.00 C HETATM 6 C6 UNL 1 6.058 -5.226 -0.118 1.00 0.00 C HETATM 7 C7 UNL 1 4.994 -5.439 -0.840 1.00 0.00 C HETATM 8 C8 UNL 1 4.043 -4.350 -1.200 1.00 0.00 C HETATM 9 C9 UNL 1 4.009 -4.270 -2.644 1.00 0.00 C HETATM 10 C10 UNL 1 4.358 -3.212 -3.304 1.00 0.00 C HETATM 11 C11 UNL 1 4.819 -2.003 -2.659 1.00 0.00 C HETATM 12 C12 UNL 1 3.979 -0.812 -2.952 1.00 0.00 C HETATM 13 C13 UNL 1 4.449 0.252 -3.565 1.00 0.00 C HETATM 14 C14 UNL 1 5.793 0.460 -4.050 1.00 0.00 C HETATM 15 C15 UNL 1 6.689 1.461 -3.570 1.00 0.00 C HETATM 16 C16 UNL 1 6.550 2.336 -2.660 1.00 0.00 C HETATM 17 C17 UNL 1 5.399 2.582 -1.813 1.00 0.00 C HETATM 18 C18 UNL 1 5.899 2.390 -0.390 1.00 0.00 C HETATM 19 C19 UNL 1 5.958 3.390 0.445 1.00 0.00 C HETATM 20 C20 UNL 1 5.576 4.781 0.148 1.00 0.00 C HETATM 21 C21 UNL 1 4.534 5.350 1.038 1.00 0.00 C HETATM 22 C22 UNL 1 3.207 4.726 1.058 1.00 0.00 C HETATM 23 O1 UNL 1 2.918 3.748 0.331 1.00 0.00 O HETATM 24 O2 UNL 1 2.220 5.193 1.879 1.00 0.00 O HETATM 25 C23 UNL 1 0.935 4.863 2.120 1.00 0.00 C HETATM 26 C24 UNL 1 -0.074 4.975 1.027 1.00 0.00 C HETATM 27 C25 UNL 1 -1.469 4.716 1.585 1.00 0.00 C HETATM 28 O3 UNL 1 -1.576 3.392 2.000 1.00 0.00 O HETATM 29 P1 UNL 1 -3.144 3.119 2.620 1.00 0.00 P HETATM 30 O4 UNL 1 -3.489 4.270 3.548 1.00 0.00 O HETATM 31 O5 UNL 1 -4.200 3.156 1.276 1.00 0.00 O HETATM 32 O6 UNL 1 -3.234 1.665 3.440 1.00 0.00 O HETATM 33 C26 UNL 1 -3.603 1.840 4.780 1.00 0.00 C HETATM 34 C27 UNL 1 -3.685 0.535 5.508 1.00 0.00 C HETATM 35 N1 UNL 1 -4.656 -0.333 4.904 1.00 0.00 N HETATM 36 C28 UNL 1 -4.699 -1.593 5.650 1.00 0.00 C HETATM 37 C29 UNL 1 -4.426 -0.586 3.508 1.00 0.00 C HETATM 38 O7 UNL 1 0.122 4.125 -0.038 1.00 0.00 O HETATM 39 C30 UNL 1 0.250 4.415 -1.366 1.00 0.00 C HETATM 40 O8 UNL 1 0.210 5.604 -1.740 1.00 0.00 O HETATM 41 C31 UNL 1 0.438 3.346 -2.404 1.00 0.00 C HETATM 42 C32 UNL 1 -0.045 2.067 -1.729 1.00 0.00 C HETATM 43 C33 UNL 1 0.061 0.856 -2.593 1.00 0.00 C HETATM 44 C34 UNL 1 -0.457 -0.355 -1.854 1.00 0.00 C HETATM 45 C35 UNL 1 0.322 -0.565 -0.582 1.00 0.00 C HETATM 46 C36 UNL 1 -0.223 -1.821 0.132 1.00 0.00 C HETATM 47 C37 UNL 1 -1.638 -1.564 0.392 1.00 0.00 C HETATM 48 C38 UNL 1 -2.670 -2.255 -0.024 1.00 0.00 C HETATM 49 C39 UNL 1 -2.433 -3.467 -0.870 1.00 0.00 C HETATM 50 C40 UNL 1 -3.070 -3.344 -2.192 1.00 0.00 C HETATM 51 C41 UNL 1 -3.975 -4.165 -2.685 1.00 0.00 C HETATM 52 C42 UNL 1 -4.457 -5.316 -1.961 1.00 0.00 C HETATM 53 C43 UNL 1 -5.845 -5.368 -1.570 1.00 0.00 C HETATM 54 C44 UNL 1 -6.787 -4.497 -1.691 1.00 0.00 C HETATM 55 C45 UNL 1 -6.760 -3.152 -2.265 1.00 0.00 C HETATM 56 C46 UNL 1 -7.161 -2.105 -1.213 1.00 0.00 C HETATM 57 C47 UNL 1 -8.555 -2.370 -0.700 1.00 0.00 C HETATM 58 C48 UNL 1 -8.883 -1.295 0.325 1.00 0.00 C HETATM 59 C49 UNL 1 -8.810 0.042 -0.345 1.00 0.00 C HETATM 60 H1 UNL 1 10.825 -5.116 -1.570 1.00 0.00 H HETATM 61 H2 UNL 1 9.894 -5.980 -0.246 1.00 0.00 H HETATM 62 H3 UNL 1 9.896 -6.596 -1.918 1.00 0.00 H HETATM 63 H4 UNL 1 7.765 -5.409 -1.700 1.00 0.00 H HETATM 64 H5 UNL 1 8.946 -4.481 -2.730 1.00 0.00 H HETATM 65 H6 UNL 1 9.565 -2.958 -0.823 1.00 0.00 H HETATM 66 H7 UNL 1 7.969 -2.403 0.664 1.00 0.00 H HETATM 67 H8 UNL 1 6.575 -4.115 1.596 1.00 0.00 H HETATM 68 H9 UNL 1 5.680 -3.195 0.405 1.00 0.00 H HETATM 69 H10 UNL 1 6.651 -6.158 0.094 1.00 0.00 H HETATM 70 H11 UNL 1 4.737 -6.441 -1.226 1.00 0.00 H HETATM 71 H12 UNL 1 4.072 -3.484 -0.588 1.00 0.00 H HETATM 72 H13 UNL 1 3.020 -4.831 -0.919 1.00 0.00 H HETATM 73 H14 UNL 1 3.667 -5.165 -3.196 1.00 0.00 H HETATM 74 H15 UNL 1 4.320 -3.178 -4.415 1.00 0.00 H HETATM 75 H16 UNL 1 4.884 -2.037 -1.551 1.00 0.00 H HETATM 76 H17 UNL 1 5.848 -1.811 -2.985 1.00 0.00 H HETATM 77 H18 UNL 1 2.918 -0.827 -2.644 1.00 0.00 H HETATM 78 H19 UNL 1 3.672 1.042 -3.743 1.00 0.00 H HETATM 79 H20 UNL 1 6.305 -0.558 -4.155 1.00 0.00 H HETATM 80 H21 UNL 1 5.661 0.657 -5.213 1.00 0.00 H HETATM 81 H22 UNL 1 7.707 1.487 -4.087 1.00 0.00 H HETATM 82 H23 UNL 1 7.415 3.054 -2.436 1.00 0.00 H HETATM 83 H24 UNL 1 4.977 3.573 -1.959 1.00 0.00 H HETATM 84 H25 UNL 1 4.546 1.877 -1.894 1.00 0.00 H HETATM 85 H26 UNL 1 6.214 1.389 -0.068 1.00 0.00 H HETATM 86 H27 UNL 1 6.334 3.151 1.472 1.00 0.00 H HETATM 87 H28 UNL 1 6.524 5.422 0.391 1.00 0.00 H HETATM 88 H29 UNL 1 5.354 5.006 -0.902 1.00 0.00 H HETATM 89 H30 UNL 1 4.916 5.295 2.112 1.00 0.00 H HETATM 90 H31 UNL 1 4.445 6.472 0.896 1.00 0.00 H HETATM 91 H32 UNL 1 0.543 5.501 2.974 1.00 0.00 H HETATM 92 H33 UNL 1 0.808 3.815 2.553 1.00 0.00 H HETATM 93 H34 UNL 1 -0.134 6.040 0.645 1.00 0.00 H HETATM 94 H35 UNL 1 -1.695 5.424 2.415 1.00 0.00 H HETATM 95 H36 UNL 1 -2.213 4.873 0.783 1.00 0.00 H HETATM 96 H37 UNL 1 -5.136 3.227 1.602 1.00 0.00 H HETATM 97 H38 UNL 1 -2.853 2.519 5.225 1.00 0.00 H HETATM 98 H39 UNL 1 -4.603 2.338 4.824 1.00 0.00 H HETATM 99 H40 UNL 1 -2.704 0.031 5.558 1.00 0.00 H HETATM 100 H41 UNL 1 -4.032 0.727 6.555 1.00 0.00 H HETATM 101 H42 UNL 1 -4.480 -2.447 4.971 1.00 0.00 H HETATM 102 H43 UNL 1 -5.694 -1.779 6.085 1.00 0.00 H HETATM 103 H44 UNL 1 -3.962 -1.601 6.469 1.00 0.00 H HETATM 104 H45 UNL 1 -4.903 0.148 2.830 1.00 0.00 H HETATM 105 H46 UNL 1 -3.331 -0.666 3.338 1.00 0.00 H HETATM 106 H47 UNL 1 -4.897 -1.578 3.253 1.00 0.00 H HETATM 107 H48 UNL 1 -0.099 3.551 -3.330 1.00 0.00 H HETATM 108 H49 UNL 1 1.517 3.205 -2.615 1.00 0.00 H HETATM 109 H50 UNL 1 0.614 1.981 -0.816 1.00 0.00 H HETATM 110 H51 UNL 1 -1.072 2.273 -1.361 1.00 0.00 H HETATM 111 H52 UNL 1 1.137 0.687 -2.799 1.00 0.00 H HETATM 112 H53 UNL 1 -0.506 1.013 -3.549 1.00 0.00 H HETATM 113 H54 UNL 1 -1.547 -0.257 -1.669 1.00 0.00 H HETATM 114 H55 UNL 1 -0.238 -1.243 -2.504 1.00 0.00 H HETATM 115 H56 UNL 1 1.364 -0.804 -0.849 1.00 0.00 H HETATM 116 H57 UNL 1 0.238 0.277 0.139 1.00 0.00 H HETATM 117 H58 UNL 1 0.064 -2.684 -0.434 1.00 0.00 H HETATM 118 H59 UNL 1 0.336 -1.870 1.109 1.00 0.00 H HETATM 119 H60 UNL 1 -1.869 -0.680 1.015 1.00 0.00 H HETATM 120 H61 UNL 1 -3.670 -1.940 0.249 1.00 0.00 H HETATM 121 H62 UNL 1 -1.393 -3.756 -0.978 1.00 0.00 H HETATM 122 H63 UNL 1 -2.900 -4.295 -0.254 1.00 0.00 H HETATM 123 H64 UNL 1 -2.781 -2.500 -2.844 1.00 0.00 H HETATM 124 H65 UNL 1 -4.349 -3.992 -3.737 1.00 0.00 H HETATM 125 H66 UNL 1 -3.782 -5.671 -1.129 1.00 0.00 H HETATM 126 H67 UNL 1 -4.290 -6.208 -2.709 1.00 0.00 H HETATM 127 H68 UNL 1 -6.151 -6.335 -1.079 1.00 0.00 H HETATM 128 H69 UNL 1 -7.793 -4.848 -1.289 1.00 0.00 H HETATM 129 H70 UNL 1 -7.630 -3.122 -3.009 1.00 0.00 H HETATM 130 H71 UNL 1 -5.907 -2.832 -2.823 1.00 0.00 H HETATM 131 H72 UNL 1 -7.160 -1.126 -1.713 1.00 0.00 H HETATM 132 H73 UNL 1 -6.420 -2.193 -0.391 1.00 0.00 H HETATM 133 H74 UNL 1 -8.655 -3.358 -0.247 1.00 0.00 H HETATM 134 H75 UNL 1 -9.256 -2.214 -1.571 1.00 0.00 H HETATM 135 H76 UNL 1 -9.893 -1.475 0.741 1.00 0.00 H HETATM 136 H77 UNL 1 -8.122 -1.347 1.141 1.00 0.00 H HETATM 137 H78 UNL 1 -7.850 0.571 -0.202 1.00 0.00 H HETATM 138 H79 UNL 1 -9.042 -0.042 -1.442 1.00 0.00 H HETATM 139 H80 UNL 1 -9.593 0.712 0.085 1.00 0.00 H CONECT 1 2 60 61 62 CONECT 2 3 63 64 CONECT 3 4 4 65 CONECT 4 5 66 CONECT 5 6 67 68 CONECT 6 7 7 69 CONECT 7 8 70 CONECT 8 9 71 72 CONECT 9 10 10 73 CONECT 10 11 74 CONECT 11 12 75 76 CONECT 12 13 13 77 CONECT 13 14 78 CONECT 14 15 79 80 CONECT 15 16 16 81 CONECT 16 17 82 CONECT 17 18 83 84 CONECT 18 19 19 85 CONECT 19 20 86 CONECT 20 21 87 88 CONECT 21 22 89 90 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 91 92 CONECT 26 27 38 93 CONECT 27 28 94 95 CONECT 28 29 CONECT 29 30 30 31 32 CONECT 31 96 CONECT 32 33 CONECT 33 34 97 98 CONECT 34 35 99 100 CONECT 35 36 37 CONECT 36 101 102 103 CONECT 37 104 105 106 CONECT 38 39 CONECT 39 40 40 41 CONECT 41 42 107 108 CONECT 42 43 109 110 CONECT 43 44 111 112 CONECT 44 45 113 114 CONECT 45 46 115 116 CONECT 46 47 117 118 CONECT 47 48 48 119 CONECT 48 49 120 CONECT 49 50 121 122 CONECT 50 51 51 123 CONECT 51 52 124 CONECT 52 53 125 126 CONECT 53 54 54 127 CONECT 54 55 128 CONECT 55 56 129 130 CONECT 56 57 131 132 CONECT 57 58 133 134 CONECT 58 59 135 136 CONECT 59 137 138 139 END SMILES for HMDB0114592 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)))[H]C(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC INCHI for HMDB0114592 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)))InChI=1S/C49H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3)4)58-49(52)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,24,26,28-31,35,37,47H,5-6,8,10-12,17-18,23,25,27,32-34,36,38-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,16-14-,21-19-,22-20-,26-24-,30-28-,31-29-,37-35- 3D Structure for HMDB0114592 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C49H80NO8P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 842.152 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 841.562155538 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [2-(dimethylamino)ethoxy]({3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy})phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-(dimethylamino)ethoxy(3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C49H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3)4)58-49(52)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,24,26,28-31,35,37,47H,5-6,8,10-12,17-18,23,25,27,32-34,36,38-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,16-14-,21-19-,22-20-,26-24-,30-28-,31-29-,37-35- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NXCDWLLMMQMFNB-KJMFTBLPSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Glycerophospholipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Glycerophosphoethanolamines | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Dimethylphosphatidylethanolamines | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 131821699 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |