71627313 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 15 8 8 8 8 8 8 8 8 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 7 -1 8 -1 1 1 1 1 2 2 3 3 4 5 6 10 10 10 10 11 11 11 12 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 24 25 25 25 26 26 26 28 28 28 29 29 30 30 31 31 31 31 32 32 32 33 33 33 33 34 34 34 36 36 36 37 37 37 38 38 38 39 39 39 40 40 41 41 42 42 43 43 43 44 44 45 45 45 46 46 47 47 48 48 48 48 49 50 5 7 8 9 27 28 29 35 27 30 35 11 15 51 52 16 53 54 13 14 55 56 17 57 58 18 59 60 19 61 62 21 63 64 20 65 66 22 67 68 23 69 70 24 71 72 25 73 74 26 75 76 24 77 78 27 79 80 81 82 83 29 84 85 30 86 87 88 32 36 89 90 37 91 92 34 35 93 94 38 95 96 39 97 98 40 99 100 41 101 102 103 104 105 42 106 44 107 43 108 46 109 110 45 111 47 112 113 49 114 50 115 49 50 116 117 118 119 1 1 1 2 1 1 1 1 2 1 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 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 29 3 28 30 86 1 1 23 19 77 24 20 78 1 1 40 37 106 42 43 108 1 1 41 38 107 44 45 111 1 1 46 43 114 49 48 118 1 1 47 45 115 50 48 119 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 11.5263 13.2583 14.9904 14.1244 12.3923 15.8564 10.6603 11.0263 12.0263 10.6603 11.5263 5.4641 6.3301 4.5981 10.6603 11.5263 7.1962 3.732 9.7942 8.0622 12.3923 2.866 9.7942 8.9282 12.3923 2 13.2583 14.1244 14.1244 13.2583 14.9904 15.8564 16.7224 17.5885 15.8564 14.1244 16.7224 18.4545 13.2583 16.7224 19.3205 17.5885 18.4545 20.1865 20.1865 19.3205 21.0526 20.1865 20.1865 21.0526 10.4482 10.0497 11.7383 12.1369 5.0656 5.8626 6.7287 5.9316 4.9966 4.1996 10.8723 11.2708 11.3142 10.9157 6.7976 7.5947 3.3335 4.1306 9.5822 9.1836 8.4607 7.6636 12.6044 13.0029 3.2646 2.4675 10.3312 8.9282 12.1803 11.7817 1.69 1.4631 2.31 14.3364 14.7349 14.1244 13.6569 12.8598 15.3889 14.5919 15.4579 16.2549 17.121 16.3239 17.1899 17.987 13.7258 14.5229 16.9345 17.333 18.853 18.056 13.5683 12.7214 12.9483 16.1855 19.3205 17.5885 18.056 18.853 20.7235 19.9745 19.576 19.3205 21.5895 19.576 19.9745 20.7235 21.5895 2.5 0.5 2.5 -1 2 1 3 1.634 3.366 -4 -3.5 -7 -6.5 -6.5 -5 -2.5 -7 -7 -5.5 -6.5 -2 -6.5 -6.5 -7 -1 -7 -0.5 1 2 2.5 5.5 5 2.5 2 2 5 5.5 2.5 5.5 6.5 2 7 6.5 2.5 3.5 7 4 5.5 6.5 5 -3.4174 -4.1077 -4.0826 -3.3923 -7.475 -7.475 -6.025 -6.025 -6.025 -6.025 -5.5826 -4.8923 -1.9174 -2.6077 -7.475 -7.475 -7.475 -7.475 -4.9174 -5.6077 -6.025 -6.025 -2.5826 -1.8923 -6.025 -6.025 -6.81 -7.62 -0.4174 -1.1077 -6.4631 -7.31 -7.5369 0.4174 1.1077 2.62 2.975 2.975 5.975 5.975 4.525 4.525 2.975 2.975 1.525 1.525 4.525 4.525 4.9174 5.6077 2.975 2.975 6.0369 5.81 4.9631 6.81 1.38 7.62 6.025 6.025 2.19 4.0826 3.3923 7.62 3.69 5.6077 4.9174 6.81 5.31 5 29 3 -2 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 983 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 36 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C02000000000000000000000000000000000000000000000000000000000000001A00000020000814A08002020800000510884020D208800000002000000808010000080100120001000200000580000A000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxy-propyl] phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-2-[(5Z,8Z,11Z,14Z)-1-oxoeicosa-5,8,11,14-tetraenoxy]-3-[(Z)-1-oxooctadec-9-enoxy]propyl] phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>S</I>)-2-[(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(<I>Z</I>)-octadec-9-enoyl]oxypropyl] phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxy-propyl] phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-2-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxy-propyl] phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LDECSGZEUCWTGS-GOZUYJTOSA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 12.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 720.47300615 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C41H69O8P-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 721.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 720.47300615 50 1 1 0 5 5 0 0 1 -1