Showing NP-Card for CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0) (NP0338723)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 17:18:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 17:18:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0338723 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0) Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0) And cytidine monophosphate can be biosynthesized from PG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) and CDP-DG(18:2(9Z,12Z)/16:0) Through its interaction with the enzyme cardiolipin synthase. In humans, CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0) Is involved in cardiolipin biosynthesis. While most lipids are made in the endoplasmic reticulum, cardiolipin is synthesized on the matrix side of the inner mitochondrial membrane. They are highly abundant in metabolically active cells (heart, muscle) and play an important role in the blood clotting process. CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0) Is a cardiolipin (CL). Cardiolipins (bisphosphatidyl glycerol) are an important component of the inner mitochondrial membrane, where they constitute about 20% of the total lipid. Cardiolipins are a "double" phospholipid because they have four fatty acid tails, instead of the usual two. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0338723 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0))Mrv0541 02251200062D 104103 0 0 1 0 999 V2000 0.5685 11.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 12.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 13.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 14.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 14.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 15.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 16.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 16.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 17.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 18.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 18.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 19.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 19.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 20.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 21.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 20.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 22.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9204 22.5744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8367 23.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 23.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 24.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 25.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 24.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 25.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 26.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 26.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 27.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 28.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 28.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 27.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 28.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 27.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 28.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 28.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 29.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 30.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7764 30.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 31.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6126 31.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 22.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 21.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5092 21.0777 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1712 20.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8471 21.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2618 20.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3454 19.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0980 19.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7670 20.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1816 18.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9342 18.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0179 17.6016 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.1971 17.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8386 17.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1015 16.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8541 16.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9377 15.6221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6903 15.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7739 14.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5265 14.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1955 14.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6102 13.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3628 12.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4464 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1990 11.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2826 10.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0352 10.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7042 11.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4568 10.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1258 11.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8784 10.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9620 10.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7146 9.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3836 10.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1362 9.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8052 10.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5578 10.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2267 10.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9794 10.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6483 10.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2687 15.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5161 15.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4325 16.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8471 14.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0945 15.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 14.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 15.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 14.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 15.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 14.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 13.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 13.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 12.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 12.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 11.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 10.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 11.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0911 11.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7601 11.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5127 11.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1816 11.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9342 11.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 22.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0213 14.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 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 8 9 1 0 0 0 0 9 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 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 4 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 34 33 1 4 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 19 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 65 64 1 4 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 68 67 1 4 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 71 70 1 4 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 74 73 1 4 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 57 81 1 1 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 87 86 1 4 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 90 89 1 4 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 93 92 1 4 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 96 95 1 4 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 19103 1 1 0 0 0 57104 1 6 0 0 0 M END 3D SDF for NP0338723 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0))Mrv0541 02251200062D 104103 0 0 1 0 999 V2000 0.5685 11.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 12.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 13.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 14.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 14.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 15.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 16.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 16.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 17.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 18.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 18.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 19.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 19.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 20.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 21.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 20.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 22.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9204 22.5744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8367 23.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 23.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 24.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 25.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 24.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 25.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 26.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 26.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 27.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 28.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 28.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 27.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 28.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 27.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 28.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 28.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 29.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 30.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7764 30.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 31.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6126 31.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 22.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 21.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5092 21.0777 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1712 20.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8471 21.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2618 20.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3454 19.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0980 19.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7670 20.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1816 18.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9342 18.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0179 17.6016 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.1971 17.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8386 17.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1015 16.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8541 16.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9377 15.6221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6903 15.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7739 14.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5265 14.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1955 14.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6102 13.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3628 12.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4464 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1990 11.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2826 10.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0352 10.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7042 11.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4568 10.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1258 11.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8784 10.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9620 10.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7146 9.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3836 10.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1362 9.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8052 10.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5578 10.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2267 10.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9794 10.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6483 10.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2687 15.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5161 15.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4325 16.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8471 14.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0945 15.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 14.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 15.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 14.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 15.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 14.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 13.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 13.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 12.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 12.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 11.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 10.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 11.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0911 11.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7601 11.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5127 11.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1816 11.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9342 11.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 22.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0213 14.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 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 8 9 1 0 0 0 0 9 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 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 4 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 34 33 1 4 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 19 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 65 64 1 4 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 68 67 1 4 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 71 70 1 4 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 74 73 1 4 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 57 81 1 1 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 87 86 1 4 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 90 89 1 4 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 93 92 1 4 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 96 95 1 4 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 19103 1 1 0 0 0 57104 1 6 0 0 0 M END > <DATABASE_ID> NP0338723 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3/h21-23,25-27,33-37,40-42,45-46,52,54,56,58,77-79,84H,5-20,24,28-32,38-39,43-44,47-51,53,55,57,59-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1 > <INCHI_KEY> KGLKYKXMXCEBBA-FIDHOYNDSA-N > <FORMULA> C83H142O17P2 > <MOLECULAR_WEIGHT> 1473.9529 > <EXACT_MASS> 1472.972226142 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_AVERAGE_POLARIZABILITY> 173.82912550413016 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R)-2,3-bis(icosa-5,8,11,14-tetraenoyloxy)propoxy][3-({[(2R)-2-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid > <ALOGPS_LOGP> 9.29 > <JCHEM_LOGP> 24.53958714466667 > <ALOGPS_LOGS> -7.26 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 2.1918043582170634 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.5897376143219288 > <JCHEM_PKA_STRONGEST_BASIC> -3.4105029523385797 > <JCHEM_POLAR_SURFACE_AREA> 236.94999999999993 > <JCHEM_REFRACTIVITY> 427.2776999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 78 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.12e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2,3-bis(icosa-5,8,11,14-tetraenoyloxy)propoxy(3-{[(2R)-2-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0338723 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0))HEADER PROTEIN 25-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-FEB-12 0 HETATM 1 C UNK 0 1.061 21.771 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.310 22.673 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.154 24.205 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.403 25.106 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.247 26.638 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.495 27.539 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.339 29.071 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.588 29.972 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.432 31.504 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.681 32.406 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.525 33.938 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.773 34.839 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 7.617 36.371 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.866 37.272 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.710 38.804 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.959 39.705 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 11.364 39.075 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 9.803 41.238 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 11.051 42.139 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.895 43.671 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 9.490 44.302 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 9.334 45.834 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 10.583 46.735 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 7.929 46.465 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.773 47.997 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.369 48.628 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.212 50.160 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.808 50.791 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.651 52.323 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 3.247 52.953 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.998 52.052 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.593 52.683 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.656 51.782 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.061 52.413 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.217 53.945 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.622 54.576 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.778 56.108 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.183 56.738 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.339 58.271 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.744 58.902 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 12.456 41.508 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 12.612 39.976 0.000 0.00 0.00 O+0 HETATM 43 P UNK 0 14.017 39.345 0.000 0.00 0.00 P+0 HETATM 44 O UNK 0 13.386 37.940 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 14.648 40.750 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 15.422 38.714 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 15.578 37.182 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 16.983 36.551 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 18.232 37.452 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 17.139 35.019 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 18.544 34.388 0.000 0.00 0.00 O+0 HETATM 52 P UNK 0 18.700 32.856 0.000 0.00 0.00 P+0 HETATM 53 O UNK 0 17.168 32.700 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 20.232 33.012 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 18.856 31.324 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 20.261 30.693 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 20.417 29.161 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 21.822 28.531 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 21.978 26.998 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 23.383 26.368 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 24.632 27.269 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 23.539 24.835 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 24.944 24.205 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 25.100 22.673 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 26.505 22.042 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 26.661 20.510 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 28.066 19.879 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 29.315 20.780 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 30.719 20.149 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 31.968 21.050 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 33.373 20.419 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 33.529 18.887 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 34.934 18.257 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 36.183 19.158 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 37.588 18.527 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 38.836 19.428 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 40.241 18.797 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 41.490 19.699 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 42.895 19.068 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 44.143 19.969 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 19.168 28.260 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 17.763 28.891 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 17.607 30.423 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 16.515 27.990 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 15.110 28.621 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 13.861 27.719 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 12.456 28.350 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 11.207 27.449 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 9.803 28.080 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 8.554 27.179 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 8.710 25.647 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 7.461 24.745 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 7.617 23.213 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 9.022 22.582 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 9.178 21.050 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 10.583 20.419 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 11.832 21.321 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 13.237 20.690 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 14.486 21.591 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 15.890 20.960 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 17.139 21.861 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 18.544 21.231 0.000 0.00 0.00 C+0 HETATM 103 H UNK 0 9.647 42.770 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 20.573 27.629 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 41 103 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 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 40 CONECT 40 39 CONECT 41 19 42 CONECT 42 41 43 CONECT 43 42 44 45 46 CONECT 44 43 CONECT 45 43 CONECT 46 43 47 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 CONECT 52 51 53 54 55 CONECT 53 52 CONECT 54 52 CONECT 55 52 56 CONECT 56 55 57 CONECT 57 56 58 81 104 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 CONECT 81 57 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 CONECT 103 19 CONECT 104 57 MASTER 0 0 0 0 0 0 0 0 104 0 206 0 END SMILES for NP0338723 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0))[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC INCHI for NP0338723 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0))InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3/h21-23,25-27,33-37,40-42,45-46,52,54,56,58,77-79,84H,5-20,24,28-32,38-39,43-44,47-51,53,55,57,59-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1 3D Structure for NP0338723 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C83H142O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1473.9529 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1472.97223 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R)-2,3-bis(icosa-5,8,11,14-tetraenoyloxy)propoxy][3-({[(2R)-2-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2,3-bis(icosa-5,8,11,14-tetraenoyloxy)propoxy(3-{[(2R)-2-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3/h21-23,25-27,33-37,40-42,45-46,52,54,56,58,77-79,84H,5-20,24,28-32,38-39,43-44,47-51,53,55,57,59-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KGLKYKXMXCEBBA-FIDHOYNDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Glycerophospholipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Glycerophosphoglycerophosphoglycerols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Cardiolipins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | FDB027428 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |