5280745 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 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 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 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 16 17 18 18 19 19 20 20 22 22 23 23 24 24 25 12 51 14 52 18 55 21 57 21 7 8 26 27 9 28 29 13 30 31 14 32 33 11 12 34 35 15 36 37 19 38 17 39 40 41 21 42 43 17 18 44 45 46 20 47 22 48 23 49 24 50 25 53 25 54 56 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 12 1 10 19 38 1 1 18 3 20 16 47 2 1 13 8 39 17 16 46 1 1 19 12 48 22 24 50 1 1 20 18 49 23 53 25 2 1 24 22 54 25 56 23 2 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 12.9292 2.5369 10.3312 17.2594 16.3933 6.001 5.135 6.8671 4.269 13.7953 14.6613 12.9292 7.7331 3.403 15.5273 8.5991 8.5991 9.4651 12.0632 9.4651 16.3933 11.1972 10.3312 11.1972 10.3312 5.6025 6.3996 5.5335 4.7365 7.2656 6.4685 3.8705 4.6675 14.1938 13.3967 14.2628 15.0598 12.3923 7.7331 3.8015 3.0044 15.9258 15.1288 8.3871 7.9885 9.136 10.0021 12.0632 8.9282 10.6603 12.3923 2 10.8681 11.7341 10.3312 9.7942 17.7963 1.75 -3.25 -1.75 3.25 1.75 -3.25 -2.75 -2.75 -3.25 3.25 2.75 2.75 -3.25 -2.75 3.25 -1.75 -2.75 -1.25 3.25 -0.25 2.75 2.75 0.25 1.75 1.25 -3.725 -3.725 -2.275 -2.275 -2.275 -2.275 -3.725 -3.725 3.725 3.725 2.275 2.275 2.44 -3.87 -2.275 -2.275 3.725 3.725 -1.1674 -1.8577 -3.06 -0.94 3.87 0.06 3.06 1.44 -2.94 -0.06 1.44 -2.37 1.56 2.94 6 6 12 18 1 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 437 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000800000200880020D2080000000020000008080100000808141200010000500004C000089003886C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyeicosa-6,8,10,14-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>S</I>,6<I>Z</I>,8<I>E</I>,10<I>E</I>,12<I>R</I>,14<I>Z</I>)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12,20-tris(oxidanyl)icosa-6,8,10,14-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyeicosa-6,8,10,14-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PTJFJXLGRSTECQ-PSPARDEHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.22497412 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H32O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.22497412 25 2 2 0 4 4 0 0 1 -1