71627309 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 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 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 6 -1 7 -1 1 1 1 1 2 2 3 4 4 5 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 25 26 26 27 27 27 28 28 29 29 29 29 30 30 31 32 33 3 6 7 8 15 21 20 22 33 21 33 11 12 34 35 13 36 37 19 38 39 18 40 41 16 17 42 43 20 22 44 21 45 46 23 47 48 50 51 52 24 49 53 54 55 56 26 57 25 58 28 59 60 27 61 30 62 63 31 64 31 32 65 66 32 67 68 69 70 1 1 1 2 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 15 2 22 20 44 2 1 19 12 49 24 25 58 1 1 23 17 57 26 27 61 1 1 28 25 64 31 29 68 1 1 30 27 67 32 29 69 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 2.866 6.3301 3.732 4.5981 7.1962 2 2.366 3.366 3.732 7.1962 6.3301 8.0622 5.4641 8.9282 5.4641 8.0622 9.7942 4.5981 8.0622 4.5981 7.1962 5.4641 10.6603 8.9282 9.7942 11.5263 11.5263 10.6603 11.5263 12.3923 11.5263 12.3923 4.5981 6.7976 7.5947 6.7287 5.9316 8.2742 8.6728 5.0656 5.8626 8.5297 9.3267 5.4641 8.4607 7.6636 10.1928 9.3957 7.5252 4.9081 4.0611 4.2881 4.9966 4.1996 5.6762 6.0747 10.6603 8.9282 9.3957 10.1928 12.0632 11.3142 10.9157 10.6603 10.9157 11.3142 12.9292 12.0632 12.9292 5.135 -0.81 -0.81 -1.31 -2.81 -2.31 -0.31 -1.676 0.056 -4.31 1.69 2.19 2.19 1.69 -1.31 -1.31 -0.81 -0.81 2.19 3.19 -0.81 -1.31 -2.31 -1.31 3.69 3.19 -0.81 0.19 3.69 2.19 0.69 3.19 1.69 -3.81 1.215 1.215 2.665 2.665 1.6074 2.2977 1.215 1.215 -1.785 -1.785 -0.69 -0.3351 -0.3351 -0.3351 -0.3351 3.5 2.7269 2.5 1.6531 -0.3351 -0.3351 -2.8926 -2.2023 -1.93 4.31 2.7151 2.7151 -1.12 0.7726 0.0823 4.31 2.2977 1.6074 0.38 3.5 2 -4.12 5 15 2 -2 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 652 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 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783C02000000000000000000000000000000000000000000000000000000000000001A00000020000814A08003020800000510884020D288800000002000000808010000080100120001000200000580000A00038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-3-formyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-propyl] phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-3-formyloxy-2-[(5Z,8Z,11Z,14Z)-1-oxoeicosa-5,8,11,14-tetraenoxy]propyl] phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>S</I>)-3-formyloxy-2-[(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-3-formyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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-methanoyloxy-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-formyloxy-propyl] phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H39O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)32-23(20-30-22-25)21-31-33(27,28)29/h6-7,9-10,12-13,15-16,22-23H,2-5,8,11,14,17-21H2,1H3,(H2,27,28,29)/p-2/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WKXZERBYHFUAPX-PYLLGFJESA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.22260513 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H37O8P-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=O)COP(=O)([O-])[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COC=O)COP(=O)([O-])[O-] 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 2021.05.07 484.22260513 33 1 1 0 4 4 0 0 1 -1