5497103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 15 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 10 1 1 1 1 1 2 3 3 4 4 5 6 9 10 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 43 43 43 44 44 44 45 45 45 46 46 47 47 48 48 49 50 50 50 52 52 52 2 5 7 8 27 41 46 44 51 47 41 51 21 24 25 26 12 13 53 54 14 55 56 15 57 58 16 59 60 17 61 62 18 63 64 19 65 66 20 67 68 23 69 70 22 71 72 27 73 74 28 75 76 29 77 78 79 80 81 82 83 84 85 86 87 88 89 39 90 91 41 92 93 31 32 94 95 33 96 97 36 98 99 40 100 101 35 37 102 103 38 104 105 45 106 107 42 108 109 43 110 111 112 113 114 48 115 116 49 117 118 50 119 120 46 47 121 51 122 123 124 125 126 127 49 128 129 52 130 131 132 133 134 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 44 4 47 46 121 2 1 48 40 128 49 42 129 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 6.3301 5.4641 9.7942 9.7942 7.1962 8.9282 5.8301 6.8301 10.6603 2.866 13.2583 13.2583 12.3923 14.1244 12.3923 14.1244 11.5263 14.9904 11.5263 14.9904 3.732 15.8564 10.6603 2 2.366 3.366 4.5981 15.8564 10.6603 14.1244 14.9904 13.2583 15.8564 19.3205 20.1865 12.3923 19.3205 20.1865 16.7224 16.7224 9.7942 18.4545 21.0526 8.9282 11.5263 8.9282 8.0622 17.5885 18.4545 21.0526 10.6603 21.9186 13.4704 13.8689 13.0463 12.6477 12.1803 11.7817 14.3364 14.7349 12.6044 13.0029 13.9123 13.5138 11.3142 10.9157 15.2024 15.601 11.7383 12.1369 14.7783 14.3798 3.3335 4.1306 16.0685 16.467 10.4482 10.0497 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 4.9966 4.1996 15.6444 15.2458 10.8723 11.2708 14.5229 13.7258 14.5919 15.3889 12.8598 13.6569 16.2549 15.4579 18.7099 19.1085 20.7971 20.3986 12.7908 11.9938 19.9311 19.5326 19.576 19.9745 17.0324 17.2594 16.4124 16.3239 17.121 17.8439 18.2424 21.6631 21.2646 9.4651 11.1278 11.9248 8.7162 8.3176 7.6636 8.4607 17.5885 18.9914 20.442 20.8405 21.6086 22.4555 22.2286 -4 -4.5 -2 -4 -3.5 -0.5 -3.134 -4.866 -2.5 -4 4 5 3.5 5.5 2.5 6.5 2 7 1 8 -4.5 8.5 0.5 -3.5 -4.866 -3.134 -4 9.5 -0.5 -3.5 -4 -4 -3.5 -6.5 -7 -3.5 -5.5 -8 10 -4 -1 -5 -8.5 -3.5 -4 -2.5 -4 -3.5 -4 -9.5 -3.5 -10 3.4174 4.1077 5.5826 4.8923 4.0826 3.3923 4.9174 5.6077 1.9174 2.6077 7.0826 6.3923 2.5826 1.8923 6.4174 7.1077 0.4174 1.1077 8.5826 7.8923 -4.975 -4.975 7.9174 8.6077 1.0826 0.3923 -2.9631 -3.19 -4.0369 -4.556 -5.403 -5.176 -3.444 -2.597 -2.824 -3.525 -3.525 10.0826 9.3923 -1.0826 -0.3923 -3.025 -3.025 -4.475 -4.475 -4.475 -4.475 -3.025 -3.025 -6.3923 -7.0826 -7.1077 -6.4174 -3.025 -3.025 -5.6077 -4.9174 -7.8923 -8.5826 9.4631 10.31 10.5369 -4.475 -4.475 -4.8923 -5.5826 -8.6077 -7.9174 -3.19 -4.475 -4.475 -1.9174 -2.6077 -4.475 -4.475 -2.88 -3.69 -9.3923 -10.0826 -10.5369 -10.31 -9.4631 5 44 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 899 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3C02000000000000000000000000000000000000000000000000000000000000001E00000020000814E18006020803000510884020D208800000002000000808010800080300120001000200000580001A000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-3-(1-oxohexadecoxy)-2-[(Z)-1-oxooctadec-9-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>)-3-hexadecanoyloxy-2-[(<I>Z</I>)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WTJKGGKOPKCXLL-VYOBOKEXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 13.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 759.57780557 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C42H82NO8P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 760.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 759.57780557 52 1 1 0 1 1 0 0 1 -1