5280893 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 18 19 20 20 20 20 21 22 22 23 2 8 54 24 56 24 6 7 25 26 8 27 28 9 29 30 11 31 10 32 33 34 35 36 12 37 16 38 14 15 39 40 17 41 42 24 43 44 21 45 19 46 19 22 47 48 49 21 23 50 51 52 23 53 55 1 1 1 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 8 1 6 11 31 1 1 11 8 37 12 38 16 2 1 16 12 45 21 20 52 1 1 17 14 46 19 18 49 1 1 22 18 53 23 20 55 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 6.3301 5.4641 6.3301 5.4641 4.5981 5.4641 3.732 6.3301 2.866 2 7.1962 8.0622 7.1962 8.0622 7.1962 8.9282 8.9282 9.7942 9.7942 9.7942 9.7942 10.6603 10.6603 6.3301 4.1996 4.9966 5.8626 5.0656 4.1306 3.3335 6.8671 2.4675 3.2646 2.31 1.4631 1.69 7.1962 8.0622 6.9841 6.5856 8.4607 7.6636 7.4082 7.8067 8.9282 8.9282 9.5822 9.1836 10.3312 9.1836 9.5822 10.3312 11.1972 5.4641 11.1972 5.7932 2.095 1.595 -3.905 -2.405 3.095 3.595 3.595 3.095 3.095 3.595 3.595 3.095 -1.405 -0.905 -2.405 3.595 -1.405 0.095 -0.905 2.095 3.095 0.595 1.595 -2.905 2.62 2.62 4.07 4.07 4.07 4.07 2.785 2.62 2.62 4.1319 3.905 3.0581 4.215 2.475 -0.8224 -1.5127 -0.4301 -0.4301 -2.9876 -2.2973 4.215 -2.025 0.6776 -0.0127 -1.215 2.2027 1.5124 3.405 0.285 0.975 1.905 -4.215 5 8 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 408 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000C00000814A08002020800000200880020D2080000000020000008080100000808041200010000500004800008800388C0000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,11Z,13E,15S)-15-hydroperoxyeicosa-5,8,11,13-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,13<I>E</I>,15<I>S</I>)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,11Z,13E,15S)-15-(dioxidanyl)icosa-5,8,11,13-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,11Z,13E,15S)-15-hydroperoxyeicosa-5,8,11,13-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BFWYTORDSFIVKP-VAEKSGALSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.23005950 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H32O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)OO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.23005950 24 1 1 0 4 4 0 0 1 -1