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Showing metabocard for PE-NMe2(9D5/11M5) (HMDB0114726)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-09-09 02:31:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:25:52 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0114726 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PE-NMe2(9D5/11M5) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PE-NMe2(9D5/11M5) 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(9D5/11M5), in particular, consists of one chain of 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoic acid at the C-1 position and one chain of 11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid at the C-2 position. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids are ubiquitous in nature. They are key components of the cell lipid bilayer and are involved in metabolism and signaling. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0114726 (PE-NMe2(9D5/11M5))Mrv1652309091704312D 61 62 0 0 1 0 999 V2000 23.6769 1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4130 1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -1.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4287 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8564 1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3715 0.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3675 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6531 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0820 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9386 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7965 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2241 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5510 0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5109 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5096 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0661 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2254 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7939 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7952 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6037 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8331 1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6518 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0261 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2456 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6518 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9399 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0807 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6037 -4.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0807 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5412 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6936 -0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 0.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -2.3645 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 17 1 0 0 0 0 21 15 1 0 0 0 0 22 10 1 0 0 0 0 23 11 1 0 0 0 0 24 18 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 29 24 1 0 0 0 0 30 23 1 0 0 0 0 31 25 1 0 0 0 0 32 26 1 0 0 0 0 33 27 1 0 0 0 0 35 34 1 0 0 0 0 39 3 1 0 0 0 0 39 36 1 0 0 0 0 40 4 1 0 0 0 0 41 5 1 0 0 0 0 41 40 1 0 0 0 0 42 28 1 0 0 0 0 42 36 2 0 0 0 0 43 37 1 0 0 0 0 43 38 1 0 0 0 0 44 29 1 0 0 0 0 44 39 2 0 0 0 0 45 30 1 0 0 0 0 45 40 2 0 0 0 0 46 31 1 0 0 0 0 46 41 2 0 0 0 0 47 32 1 0 0 0 0 48 33 1 0 0 0 0 49 6 1 0 0 0 0 49 7 1 0 0 0 0 49 34 1 0 0 0 0 50 47 2 0 0 0 0 51 48 2 0 0 0 0 54 37 1 0 0 0 0 54 47 1 0 0 0 0 55 35 1 0 0 0 0 56 38 1 0 0 0 0 57 42 1 0 0 0 0 57 44 1 0 0 0 0 43 58 1 6 0 0 0 58 48 1 0 0 0 0 59 45 1 0 0 0 0 59 46 1 0 0 0 0 60 52 1 0 0 0 0 60 53 2 0 0 0 0 60 55 1 0 0 0 0 60 56 1 0 0 0 0 43 61 1 6 0 0 0 M END 3D MOL for HMDB0114726 (PE-NMe2(9D5/11M5))HMDB0114726 RDKit 3D PE-NMe2(9D5/11M5) 144145 0 0 0 0 0 0 0 0999 V2000 14.7374 2.4896 -2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8004 3.0557 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9091 1.9738 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0349 1.3253 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0774 2.2425 -2.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1786 2.8591 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3636 4.0564 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3062 4.2112 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0956 5.3705 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5039 3.0941 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2419 2.9283 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6027 2.5589 2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3580 1.3076 2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8372 0.0169 1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 -0.6184 2.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4109 0.1528 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 -0.5374 3.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 -1.8564 2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -2.1064 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 -1.8641 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 -2.2678 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 -2.7976 -2.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9808 -2.0441 -1.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 -2.3801 -2.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3108 -1.2843 -2.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -0.5635 -1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 0.1667 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 0.2191 -0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 0.9027 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.1135 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9946 -0.9129 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 -0.2505 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 0.7856 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6712 1.3865 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5690 0.4359 -1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6560 -0.1387 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5993 0.9437 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6683 1.2793 -1.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3418 2.2571 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5836 2.8594 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8452 2.3719 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0081 2.5836 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3760 2.0486 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4822 2.2811 2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6776 2.5788 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0154 3.6356 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5706 1.7331 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6248 1.7476 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -3.4670 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 -4.5715 -1.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 -5.7672 -0.5605 P 0 0 0 0 0 5 0 0 0 0 0 0 0.2186 -6.0375 0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 -7.1983 -1.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -5.4141 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -5.5872 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 -5.3156 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 -6.2238 -0.6007 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 -7.5694 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9210 -6.0420 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0645 2.3433 -0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4571 3.3081 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3132 1.6508 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1950 2.2300 -3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4287 3.4088 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2353 3.8982 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5604 1.2275 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2440 2.4215 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4524 0.5129 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6255 0.8201 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5111 1.7512 -3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6310 3.0952 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1690 4.7613 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0372 5.4683 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7308 5.2989 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 6.3321 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5698 2.2269 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7575 3.9235 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3983 3.3837 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8206 2.7994 2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6175 1.1947 3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3545 1.4537 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6772 0.0278 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7442 -0.6996 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5355 -1.6271 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9184 -0.8794 3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 0.5895 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 1.0743 3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 0.1837 3.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -0.5080 4.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 -2.6686 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -2.1768 3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 -1.4994 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 -3.1888 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 -0.8515 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 -2.4985 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 -2.8878 -2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 -1.7665 -3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 -0.5690 -3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 1.4958 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 1.7211 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 0.7877 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 -0.4756 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -1.6433 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -1.4402 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 0.3168 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5412 -1.0639 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 1.5856 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4036 0.3015 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 1.7666 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2379 2.2659 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0297 -0.4202 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0665 0.9653 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2647 -0.6898 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2133 -0.8906 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6262 2.6576 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4755 3.9823 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9632 1.2736 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7505 2.8354 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8755 3.6381 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2627 1.9099 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2012 2.5717 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3912 0.9409 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5434 2.1240 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1566 3.3080 2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7944 1.5610 3.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0494 4.1031 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5131 3.2081 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5896 4.4696 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7334 2.3510 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1838 2.1872 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3158 0.7098 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 -3.1312 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5711 -3.7903 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -7.1444 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -6.5738 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 -4.7948 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 -4.2635 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 -5.5062 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 -7.7013 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3885 -7.9906 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8107 -8.1844 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 -6.7029 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 -4.9931 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 -6.3587 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 39 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 24 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 10 60 1 0 60 6 1 0 47 37 2 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 7 72 1 0 9 73 1 0 9 74 1 0 9 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 20 94 1 0 20 95 1 0 24 96 1 6 25 97 1 0 25 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 44125 1 0 46126 1 0 46127 1 0 46128 1 0 48129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 53134 1 0 55135 1 0 55136 1 0 56137 1 0 56138 1 0 58139 1 0 58140 1 0 58141 1 0 59142 1 0 59143 1 0 59144 1 0 M END 3D SDF for HMDB0114726 (PE-NMe2(9D5/11M5))Mrv1652309091704312D 61 62 0 0 1 0 999 V2000 23.6769 1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4130 1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -1.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4287 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8564 1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3715 0.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3675 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6531 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0820 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9386 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7965 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2241 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5510 0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5109 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5096 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0661 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2254 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7939 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7952 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6037 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8331 1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6518 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0261 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2456 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6518 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9399 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0807 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6037 -4.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0807 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5412 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6936 -0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 0.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -2.3645 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 17 1 0 0 0 0 21 15 1 0 0 0 0 22 10 1 0 0 0 0 23 11 1 0 0 0 0 24 18 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 29 24 1 0 0 0 0 30 23 1 0 0 0 0 31 25 1 0 0 0 0 32 26 1 0 0 0 0 33 27 1 0 0 0 0 35 34 1 0 0 0 0 39 3 1 0 0 0 0 39 36 1 0 0 0 0 40 4 1 0 0 0 0 41 5 1 0 0 0 0 41 40 1 0 0 0 0 42 28 1 0 0 0 0 42 36 2 0 0 0 0 43 37 1 0 0 0 0 43 38 1 0 0 0 0 44 29 1 0 0 0 0 44 39 2 0 0 0 0 45 30 1 0 0 0 0 45 40 2 0 0 0 0 46 31 1 0 0 0 0 46 41 2 0 0 0 0 47 32 1 0 0 0 0 48 33 1 0 0 0 0 49 6 1 0 0 0 0 49 7 1 0 0 0 0 49 34 1 0 0 0 0 50 47 2 0 0 0 0 51 48 2 0 0 0 0 54 37 1 0 0 0 0 54 47 1 0 0 0 0 55 35 1 0 0 0 0 56 38 1 0 0 0 0 57 42 1 0 0 0 0 57 44 1 0 0 0 0 43 58 1 6 0 0 0 58 48 1 0 0 0 0 59 45 1 0 0 0 0 59 46 1 0 0 0 0 60 52 1 0 0 0 0 60 53 2 0 0 0 0 60 55 1 0 0 0 0 60 56 1 0 0 0 0 43 61 1 6 0 0 0 M END > <DATABASE_ID> HMDB0114726 > <DATABASE_NAME> hmdb > <SMILES> [H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1 > <INCHI_IDENTIFIER> InChI=1S/C48H84NO10P/c1-8-10-22-28-42-36-39(3)44(57-42)29-24-18-14-12-13-15-21-27-33-48(51)58-43(38-56-60(52,53)55-35-34-49(6)7)37-54-47(50)32-26-20-17-16-19-25-31-46-41(5)40(4)45(59-46)30-23-11-9-2/h36,43H,8-35,37-38H2,1-7H3,(H,52,53)/t43-/m1/s1 > <INCHI_KEY> ULRCSAOYQKEBDJ-VZUYHUTRSA-N > <FORMULA> C48H84NO10P > <MOLECULAR_WEIGHT> 866.171 > <EXACT_MASS> 865.583284907 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 144 > <JCHEM_AVERAGE_POLARIZABILITY> 106.55149443264139 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R)-3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinic acid > <ALOGPS_LOGP> 7.82 > <JCHEM_LOGP> 12.080445132756884 > <ALOGPS_LOGS> -5.50 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.856090089997434 > <JCHEM_PKA_STRONGEST_BASIC> 9.086822072543075 > <JCHEM_POLAR_SURFACE_AREA> 137.88000000000002 > <JCHEM_REFRACTIVITY> 242.42000000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 40 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.75e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy(2-(dimethylamino)ethoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0114726 (PE-NMe2(9D5/11M5))HMDB0114726 RDKit 3D PE-NMe2(9D5/11M5) 144145 0 0 0 0 0 0 0 0999 V2000 14.7374 2.4896 -2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8004 3.0557 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9091 1.9738 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0349 1.3253 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0774 2.2425 -2.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1786 2.8591 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3636 4.0564 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3062 4.2112 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0956 5.3705 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5039 3.0941 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2419 2.9283 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6027 2.5589 2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3580 1.3076 2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8372 0.0169 1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 -0.6184 2.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4109 0.1528 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 -0.5374 3.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 -1.8564 2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -2.1064 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 -1.8641 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 -2.2678 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 -2.7976 -2.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9808 -2.0441 -1.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 -2.3801 -2.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3108 -1.2843 -2.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -0.5635 -1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 0.1667 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 0.2191 -0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 0.9027 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.1135 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9946 -0.9129 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 -0.2505 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 0.7856 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6712 1.3865 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5690 0.4359 -1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6560 -0.1387 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5993 0.9437 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6683 1.2793 -1.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3418 2.2571 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5836 2.8594 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8452 2.3719 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0081 2.5836 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3760 2.0486 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4822 2.2811 2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6776 2.5788 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0154 3.6356 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5706 1.7331 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6248 1.7476 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -3.4670 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 -4.5715 -1.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 -5.7672 -0.5605 P 0 0 0 0 0 5 0 0 0 0 0 0 0.2186 -6.0375 0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 -7.1983 -1.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -5.4141 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -5.5872 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 -5.3156 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 -6.2238 -0.6007 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 -7.5694 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9210 -6.0420 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0645 2.3433 -0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4571 3.3081 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3132 1.6508 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1950 2.2300 -3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4287 3.4088 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2353 3.8982 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5604 1.2275 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2440 2.4215 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4524 0.5129 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6255 0.8201 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5111 1.7512 -3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6310 3.0952 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1690 4.7613 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0372 5.4683 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7308 5.2989 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 6.3321 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5698 2.2269 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7575 3.9235 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3983 3.3837 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8206 2.7994 2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6175 1.1947 3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3545 1.4537 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6772 0.0278 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7442 -0.6996 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5355 -1.6271 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9184 -0.8794 3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 0.5895 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 1.0743 3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 0.1837 3.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -0.5080 4.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 -2.6686 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -2.1768 3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 -1.4994 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 -3.1888 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 -0.8515 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 -2.4985 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 -2.8878 -2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 -1.7665 -3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 -0.5690 -3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 1.4958 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 1.7211 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 0.7877 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 -0.4756 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -1.6433 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -1.4402 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 0.3168 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5412 -1.0639 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 1.5856 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4036 0.3015 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 1.7666 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2379 2.2659 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0297 -0.4202 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0665 0.9653 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2647 -0.6898 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2133 -0.8906 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6262 2.6576 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4755 3.9823 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9632 1.2736 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7505 2.8354 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8755 3.6381 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2627 1.9099 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2012 2.5717 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3912 0.9409 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5434 2.1240 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1566 3.3080 2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7944 1.5610 3.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0494 4.1031 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5131 3.2081 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5896 4.4696 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7334 2.3510 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1838 2.1872 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3158 0.7098 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 -3.1312 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5711 -3.7903 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -7.1444 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -6.5738 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 -4.7948 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 -4.2635 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 -5.5062 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 -7.7013 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3885 -7.9906 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8107 -8.1844 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 -6.7029 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 -4.9931 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 -6.3587 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 39 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 24 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 10 60 1 0 60 6 1 0 47 37 2 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 7 72 1 0 9 73 1 0 9 74 1 0 9 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 20 94 1 0 20 95 1 0 24 96 1 6 25 97 1 0 25 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 44125 1 0 46126 1 0 46127 1 0 46128 1 0 48129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 53134 1 0 55135 1 0 55136 1 0 56137 1 0 56138 1 0 58139 1 0 58140 1 0 58141 1 0 59142 1 0 59143 1 0 59144 1 0 M END PDB for HMDB0114726 (PE-NMe2(9D5/11M5))HEADER PROTEIN 09-SEP-17 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-SEP-17 0 HETATM 1 C UNK 0 44.197 2.733 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.272 2.215 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 34.371 2.768 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.281 -3.822 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.996 -3.126 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 23.200 -8.415 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 20.890 -9.748 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 42.665 2.894 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.741 2.054 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 41.760 1.648 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.114 0.647 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 28.686 -0.564 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 27.352 0.206 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 30.020 0.206 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 26.019 -0.564 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 7.347 -0.564 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.681 0.206 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 31.353 -0.564 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.013 0.206 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.015 -0.564 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 24.685 0.206 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 40.229 1.809 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.583 0.486 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 32.687 0.206 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.680 -0.564 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 11.348 0.206 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 23.351 -0.564 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 39.323 0.563 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 34.021 -0.564 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.956 -0.921 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 3.346 0.206 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 12.682 -0.564 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 22.018 0.206 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 20.890 -7.081 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 21.660 -5.747 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 37.022 2.058 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 16.683 0.206 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.017 -2.104 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 35.515 1.738 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.345 -2.415 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 1.851 -2.095 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 37.792 0.724 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 18.017 -0.564 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 35.354 0.206 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.425 -1.082 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.012 -0.564 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 14.016 0.206 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 20.684 -0.564 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 21.660 -8.415 0.000 0.00 0.00 N+0 HETATM 50 O UNK 0 14.016 1.746 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 20.684 -2.104 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 17.810 -4.414 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 19.350 -5.954 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 15.349 -0.564 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 20.890 -4.414 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 19.350 -2.874 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 36.761 -0.420 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 19.350 0.206 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 0.606 0.063 0.000 0.00 0.00 O+0 HETATM 60 P UNK 0 19.350 -4.414 0.000 0.00 0.00 P+0 HETATM 61 H UNK 0 16.683 -1.334 0.000 0.00 0.00 H+0 CONECT 1 8 CONECT 2 9 CONECT 3 39 CONECT 4 40 CONECT 5 41 CONECT 6 49 CONECT 7 49 CONECT 8 1 10 CONECT 9 2 11 CONECT 10 8 22 CONECT 11 9 23 CONECT 12 13 14 CONECT 13 12 15 CONECT 14 12 18 CONECT 15 13 21 CONECT 16 17 19 CONECT 17 16 20 CONECT 18 14 24 CONECT 19 16 25 CONECT 20 17 26 CONECT 21 15 27 CONECT 22 10 28 CONECT 23 11 30 CONECT 24 18 29 CONECT 25 19 31 CONECT 26 20 32 CONECT 27 21 33 CONECT 28 22 42 CONECT 29 24 44 CONECT 30 23 45 CONECT 31 25 46 CONECT 32 26 47 CONECT 33 27 48 CONECT 34 35 49 CONECT 35 34 55 CONECT 36 39 42 CONECT 37 43 54 CONECT 38 43 56 CONECT 39 3 36 44 CONECT 40 4 41 45 CONECT 41 5 40 46 CONECT 42 28 36 57 CONECT 43 37 38 58 61 CONECT 44 29 39 57 CONECT 45 30 40 59 CONECT 46 31 41 59 CONECT 47 32 50 54 CONECT 48 33 51 58 CONECT 49 6 7 34 CONECT 50 47 CONECT 51 48 CONECT 52 60 CONECT 53 60 CONECT 54 37 47 CONECT 55 35 60 CONECT 56 38 60 CONECT 57 42 44 CONECT 58 43 48 CONECT 59 45 46 CONECT 60 52 53 55 56 CONECT 61 43 MASTER 0 0 0 0 0 0 0 0 61 0 124 0 END 3D PDB for HMDB0114726 (PE-NMe2(9D5/11M5))COMPND HMDB0114726 HETATM 1 C1 UNL 1 14.737 2.490 -2.286 1.00 0.00 C HETATM 2 C2 UNL 1 13.800 3.056 -1.221 1.00 0.00 C HETATM 3 C3 UNL 1 12.909 1.974 -0.693 1.00 0.00 C HETATM 4 C4 UNL 1 12.035 1.325 -1.705 1.00 0.00 C HETATM 5 C5 UNL 1 11.077 2.242 -2.387 1.00 0.00 C HETATM 6 C6 UNL 1 10.179 2.859 -1.346 1.00 0.00 C HETATM 7 C7 UNL 1 10.364 4.056 -0.696 1.00 0.00 C HETATM 8 C8 UNL 1 9.306 4.211 0.159 1.00 0.00 C HETATM 9 C9 UNL 1 9.096 5.370 1.064 1.00 0.00 C HETATM 10 C10 UNL 1 8.504 3.094 0.003 1.00 0.00 C HETATM 11 C11 UNL 1 7.242 2.928 0.799 1.00 0.00 C HETATM 12 C12 UNL 1 7.603 2.559 2.232 1.00 0.00 C HETATM 13 C13 UNL 1 8.358 1.308 2.349 1.00 0.00 C HETATM 14 C14 UNL 1 7.837 0.017 1.904 1.00 0.00 C HETATM 15 C15 UNL 1 6.668 -0.618 2.553 1.00 0.00 C HETATM 16 C16 UNL 1 5.411 0.153 2.487 1.00 0.00 C HETATM 17 C17 UNL 1 4.250 -0.537 3.145 1.00 0.00 C HETATM 18 C18 UNL 1 3.832 -1.856 2.689 1.00 0.00 C HETATM 19 C19 UNL 1 3.331 -2.106 1.340 1.00 0.00 C HETATM 20 C20 UNL 1 4.161 -1.864 0.147 1.00 0.00 C HETATM 21 C21 UNL 1 3.332 -2.268 -1.064 1.00 0.00 C HETATM 22 O1 UNL 1 3.840 -2.798 -2.071 1.00 0.00 O HETATM 23 O2 UNL 1 1.981 -2.044 -1.048 1.00 0.00 O HETATM 24 C22 UNL 1 1.104 -2.380 -2.089 1.00 0.00 C HETATM 25 C23 UNL 1 0.311 -1.284 -2.678 1.00 0.00 C HETATM 26 O3 UNL 1 -0.546 -0.563 -1.868 1.00 0.00 O HETATM 27 C24 UNL 1 -0.258 0.167 -0.757 1.00 0.00 C HETATM 28 O4 UNL 1 0.928 0.219 -0.354 1.00 0.00 O HETATM 29 C25 UNL 1 -1.268 0.903 -0.003 1.00 0.00 C HETATM 30 C26 UNL 1 -2.141 0.113 0.905 1.00 0.00 C HETATM 31 C27 UNL 1 -2.995 -0.913 0.199 1.00 0.00 C HETATM 32 C28 UNL 1 -3.910 -0.250 -0.819 1.00 0.00 C HETATM 33 C29 UNL 1 -4.829 0.786 -0.139 1.00 0.00 C HETATM 34 C30 UNL 1 -5.671 1.387 -1.238 1.00 0.00 C HETATM 35 C31 UNL 1 -6.569 0.436 -1.921 1.00 0.00 C HETATM 36 C32 UNL 1 -7.656 -0.139 -1.092 1.00 0.00 C HETATM 37 C33 UNL 1 -8.599 0.944 -0.637 1.00 0.00 C HETATM 38 O5 UNL 1 -9.668 1.279 -1.344 1.00 0.00 O HETATM 39 C34 UNL 1 -10.342 2.257 -0.763 1.00 0.00 C HETATM 40 C35 UNL 1 -11.584 2.859 -1.302 1.00 0.00 C HETATM 41 C36 UNL 1 -12.845 2.372 -0.704 1.00 0.00 C HETATM 42 C37 UNL 1 -13.008 2.584 0.775 1.00 0.00 C HETATM 43 C38 UNL 1 -14.376 2.049 1.237 1.00 0.00 C HETATM 44 C39 UNL 1 -14.482 2.281 2.715 1.00 0.00 C HETATM 45 C40 UNL 1 -9.678 2.579 0.388 1.00 0.00 C HETATM 46 C41 UNL 1 -10.015 3.636 1.396 1.00 0.00 C HETATM 47 C42 UNL 1 -8.571 1.733 0.457 1.00 0.00 C HETATM 48 C43 UNL 1 -7.625 1.748 1.612 1.00 0.00 C HETATM 49 C44 UNL 1 0.175 -3.467 -1.549 1.00 0.00 C HETATM 50 O6 UNL 1 0.949 -4.572 -1.154 1.00 0.00 O HETATM 51 P1 UNL 1 -0.052 -5.767 -0.561 1.00 0.00 P HETATM 52 O7 UNL 1 0.219 -6.037 0.921 1.00 0.00 O HETATM 53 O8 UNL 1 0.339 -7.198 -1.417 1.00 0.00 O HETATM 54 O9 UNL 1 -1.688 -5.414 -0.724 1.00 0.00 O HETATM 55 C45 UNL 1 -2.354 -5.587 0.486 1.00 0.00 C HETATM 56 C46 UNL 1 -3.818 -5.316 0.363 1.00 0.00 C HETATM 57 N1 UNL 1 -4.394 -6.224 -0.601 1.00 0.00 N HETATM 58 C47 UNL 1 -4.362 -7.569 -0.117 1.00 0.00 C HETATM 59 C48 UNL 1 -3.921 -6.042 -1.937 1.00 0.00 C HETATM 60 O10 UNL 1 9.064 2.343 -0.888 1.00 0.00 O HETATM 61 H1 UNL 1 15.457 3.308 -2.539 1.00 0.00 H HETATM 62 H2 UNL 1 15.313 1.651 -1.878 1.00 0.00 H HETATM 63 H3 UNL 1 14.195 2.230 -3.211 1.00 0.00 H HETATM 64 H4 UNL 1 14.429 3.409 -0.360 1.00 0.00 H HETATM 65 H5 UNL 1 13.235 3.898 -1.631 1.00 0.00 H HETATM 66 H6 UNL 1 13.560 1.228 -0.172 1.00 0.00 H HETATM 67 H7 UNL 1 12.244 2.422 0.099 1.00 0.00 H HETATM 68 H8 UNL 1 11.452 0.513 -1.196 1.00 0.00 H HETATM 69 H9 UNL 1 12.625 0.820 -2.502 1.00 0.00 H HETATM 70 H10 UNL 1 10.511 1.751 -3.183 1.00 0.00 H HETATM 71 H11 UNL 1 11.631 3.095 -2.865 1.00 0.00 H HETATM 72 H12 UNL 1 11.169 4.761 -0.810 1.00 0.00 H HETATM 73 H13 UNL 1 8.037 5.468 1.363 1.00 0.00 H HETATM 74 H14 UNL 1 9.731 5.299 1.979 1.00 0.00 H HETATM 75 H15 UNL 1 9.366 6.332 0.564 1.00 0.00 H HETATM 76 H16 UNL 1 6.570 2.227 0.313 1.00 0.00 H HETATM 77 H17 UNL 1 6.757 3.923 0.843 1.00 0.00 H HETATM 78 H18 UNL 1 8.398 3.384 2.479 1.00 0.00 H HETATM 79 H19 UNL 1 6.821 2.799 2.927 1.00 0.00 H HETATM 80 H20 UNL 1 8.618 1.195 3.450 1.00 0.00 H HETATM 81 H21 UNL 1 9.354 1.454 1.827 1.00 0.00 H HETATM 82 H22 UNL 1 7.677 0.028 0.750 1.00 0.00 H HETATM 83 H23 UNL 1 8.744 -0.700 1.934 1.00 0.00 H HETATM 84 H24 UNL 1 6.536 -1.627 2.019 1.00 0.00 H HETATM 85 H25 UNL 1 6.918 -0.879 3.617 1.00 0.00 H HETATM 86 H26 UNL 1 5.237 0.589 1.510 1.00 0.00 H HETATM 87 H27 UNL 1 5.591 1.074 3.159 1.00 0.00 H HETATM 88 H28 UNL 1 3.372 0.184 3.033 1.00 0.00 H HETATM 89 H29 UNL 1 4.414 -0.508 4.268 1.00 0.00 H HETATM 90 H30 UNL 1 4.597 -2.669 2.953 1.00 0.00 H HETATM 91 H31 UNL 1 2.977 -2.177 3.394 1.00 0.00 H HETATM 92 H32 UNL 1 2.372 -1.499 1.196 1.00 0.00 H HETATM 93 H33 UNL 1 3.006 -3.189 1.293 1.00 0.00 H HETATM 94 H34 UNL 1 4.473 -0.852 -0.075 1.00 0.00 H HETATM 95 H35 UNL 1 5.077 -2.498 0.115 1.00 0.00 H HETATM 96 H36 UNL 1 1.715 -2.888 -2.908 1.00 0.00 H HETATM 97 H37 UNL 1 -0.348 -1.767 -3.474 1.00 0.00 H HETATM 98 H38 UNL 1 0.930 -0.569 -3.283 1.00 0.00 H HETATM 99 H39 UNL 1 -1.946 1.496 -0.692 1.00 0.00 H HETATM 100 H40 UNL 1 -0.810 1.721 0.635 1.00 0.00 H HETATM 101 H41 UNL 1 -2.790 0.788 1.471 1.00 0.00 H HETATM 102 H42 UNL 1 -1.529 -0.476 1.657 1.00 0.00 H HETATM 103 H43 UNL 1 -2.373 -1.643 -0.355 1.00 0.00 H HETATM 104 H44 UNL 1 -3.589 -1.440 0.948 1.00 0.00 H HETATM 105 H45 UNL 1 -3.344 0.317 -1.582 1.00 0.00 H HETATM 106 H46 UNL 1 -4.541 -1.064 -1.218 1.00 0.00 H HETATM 107 H47 UNL 1 -4.155 1.586 0.221 1.00 0.00 H HETATM 108 H48 UNL 1 -5.404 0.302 0.650 1.00 0.00 H HETATM 109 H49 UNL 1 -4.946 1.767 -2.037 1.00 0.00 H HETATM 110 H50 UNL 1 -6.238 2.266 -0.868 1.00 0.00 H HETATM 111 H51 UNL 1 -6.030 -0.420 -2.404 1.00 0.00 H HETATM 112 H52 UNL 1 -7.066 0.965 -2.782 1.00 0.00 H HETATM 113 H53 UNL 1 -7.265 -0.690 -0.208 1.00 0.00 H HETATM 114 H54 UNL 1 -8.213 -0.891 -1.710 1.00 0.00 H HETATM 115 H55 UNL 1 -11.626 2.658 -2.399 1.00 0.00 H HETATM 116 H56 UNL 1 -11.476 3.982 -1.223 1.00 0.00 H HETATM 117 H57 UNL 1 -12.963 1.274 -0.964 1.00 0.00 H HETATM 118 H58 UNL 1 -13.751 2.835 -1.202 1.00 0.00 H HETATM 119 H59 UNL 1 -12.876 3.638 1.014 1.00 0.00 H HETATM 120 H60 UNL 1 -12.263 1.910 1.296 1.00 0.00 H HETATM 121 H61 UNL 1 -15.201 2.572 0.733 1.00 0.00 H HETATM 122 H62 UNL 1 -14.391 0.941 1.074 1.00 0.00 H HETATM 123 H63 UNL 1 -15.543 2.124 3.037 1.00 0.00 H HETATM 124 H64 UNL 1 -14.157 3.308 2.944 1.00 0.00 H HETATM 125 H65 UNL 1 -13.794 1.561 3.215 1.00 0.00 H HETATM 126 H66 UNL 1 -9.049 4.103 1.749 1.00 0.00 H HETATM 127 H67 UNL 1 -10.513 3.208 2.276 1.00 0.00 H HETATM 128 H68 UNL 1 -10.590 4.470 0.946 1.00 0.00 H HETATM 129 H69 UNL 1 -6.733 2.351 1.411 1.00 0.00 H HETATM 130 H70 UNL 1 -8.184 2.187 2.487 1.00 0.00 H HETATM 131 H71 UNL 1 -7.316 0.710 1.892 1.00 0.00 H HETATM 132 H72 UNL 1 -0.364 -3.131 -0.643 1.00 0.00 H HETATM 133 H73 UNL 1 -0.571 -3.790 -2.282 1.00 0.00 H HETATM 134 H74 UNL 1 -0.064 -7.144 -2.304 1.00 0.00 H HETATM 135 H75 UNL 1 -2.133 -6.574 0.946 1.00 0.00 H HETATM 136 H76 UNL 1 -1.931 -4.795 1.172 1.00 0.00 H HETATM 137 H77 UNL 1 -3.971 -4.263 0.046 1.00 0.00 H HETATM 138 H78 UNL 1 -4.317 -5.506 1.338 1.00 0.00 H HETATM 139 H79 UNL 1 -3.807 -7.701 0.836 1.00 0.00 H HETATM 140 H80 UNL 1 -5.389 -7.991 0.027 1.00 0.00 H HETATM 141 H81 UNL 1 -3.811 -8.184 -0.882 1.00 0.00 H HETATM 142 H82 UNL 1 -3.060 -6.703 -2.184 1.00 0.00 H HETATM 143 H83 UNL 1 -3.641 -4.993 -2.145 1.00 0.00 H HETATM 144 H84 UNL 1 -4.755 -6.359 -2.630 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 64 65 CONECT 3 4 66 67 CONECT 4 5 68 69 CONECT 5 6 70 71 CONECT 6 7 7 60 CONECT 7 8 72 CONECT 8 9 10 10 CONECT 9 73 74 75 CONECT 10 11 60 CONECT 11 12 76 77 CONECT 12 13 78 79 CONECT 13 14 80 81 CONECT 14 15 82 83 CONECT 15 16 84 85 CONECT 16 17 86 87 CONECT 17 18 88 89 CONECT 18 19 90 91 CONECT 19 20 92 93 CONECT 20 21 94 95 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 49 96 CONECT 25 26 97 98 CONECT 26 27 CONECT 27 28 28 29 CONECT 29 30 99 100 CONECT 30 31 101 102 CONECT 31 32 103 104 CONECT 32 33 105 106 CONECT 33 34 107 108 CONECT 34 35 109 110 CONECT 35 36 111 112 CONECT 36 37 113 114 CONECT 37 38 47 47 CONECT 38 39 CONECT 39 40 45 45 CONECT 40 41 115 116 CONECT 41 42 117 118 CONECT 42 43 119 120 CONECT 43 44 121 122 CONECT 44 123 124 125 CONECT 45 46 47 CONECT 46 126 127 128 CONECT 47 48 CONECT 48 129 130 131 CONECT 49 50 132 133 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 134 CONECT 54 55 CONECT 55 56 135 136 CONECT 56 57 137 138 CONECT 57 58 59 CONECT 58 139 140 141 CONECT 59 142 143 144 END SMILES for HMDB0114726 (PE-NMe2(9D5/11M5))[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1 INCHI for HMDB0114726 (PE-NMe2(9D5/11M5))InChI=1S/C48H84NO10P/c1-8-10-22-28-42-36-39(3)44(57-42)29-24-18-14-12-13-15-21-27-33-48(51)58-43(38-56-60(52,53)55-35-34-49(6)7)37-54-47(50)32-26-20-17-16-19-25-31-46-41(5)40(4)45(59-46)30-23-11-9-2/h36,43H,8-35,37-38H2,1-7H3,(H,52,53)/t43-/m1/s1 3D Structure for HMDB0114726 (PE-NMe2(9D5/11M5)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C48H84NO10P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 866.171 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 865.583284907 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R)-3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy(2-(dimethylamino)ethoxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C48H84NO10P/c1-8-10-22-28-42-36-39(3)44(57-42)29-24-18-14-12-13-15-21-27-33-48(51)58-43(38-56-60(52,53)55-35-34-49(6)7)37-54-47(50)32-26-20-17-16-19-25-31-46-41(5)40(4)45(59-46)30-23-11-9-2/h36,43H,8-35,37-38H2,1-7H3,(H,52,53)/t43-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ULRCSAOYQKEBDJ-VZUYHUTRSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | This compound belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Glycerophospholipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Glycerophosphoethanolamines | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Dimethylphosphatidylethanolamines | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |