6439528 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 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 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 6 40 23 55 23 5 6 24 25 7 26 27 8 28 9 29 30 31 32 33 10 34 13 35 12 14 36 37 15 38 39 16 41 42 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 1 1 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 1 4 8 28 3 1 9 7 34 10 35 13 2 1 15 12 45 18 49 17 2 1 16 13 46 20 52 19 2 1 21 17 53 22 54 19 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 2.5369 19.8574 18.9914 4.269 5.135 3.403 6.001 3.403 6.8671 7.7331 17.2594 16.3933 8.5991 18.1254 15.5273 9.4651 13.7953 14.6613 11.1972 10.3312 12.9292 12.0632 18.9914 4.6675 3.8705 4.7365 5.5335 3.403 6.3996 5.6025 2.783 3.403 4.023 6.8671 7.7331 16.8608 17.6579 16.7919 15.9948 2 8.2006 8.9976 18.5239 17.7269 15.5273 9.4651 13.3967 14.1938 14.6613 11.5957 10.7987 10.3312 12.9292 12.0632 20.3944 0.44 0.44 -1.06 0.44 -0.06 -0.06 0.44 -1.06 -0.06 0.44 -0.06 0.44 -0.06 0.44 -0.06 0.44 -0.06 0.44 0.44 -0.06 0.44 -0.06 -0.06 0.9149 0.9149 -0.5349 -0.5349 0.56 0.9149 0.9149 -1.06 -1.68 -1.06 -0.68 1.06 -0.5349 -0.5349 0.9149 0.9149 0.13 -0.5349 -0.5349 0.9149 0.9149 -0.68 1.06 -0.5349 -0.5349 1.06 0.9149 0.9149 -0.68 1.06 -0.68 0.13 3 6 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D208000000002000000808010000080010120001000040000480000800038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,11E,14E)-19-hydroxyicosa-5,8,11,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,11E,14E)-19-hydroxyeicosa-5,8,11,14-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>E</I>,8<I>E</I>,11<I>E</I>,14<I>E</I>)-19-hydroxyicosa-5,8,11,14-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,11E,14E)-19-hydroxyicosa-5,8,11,14-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,11E,14E)-19-oxidanylicosa-5,8,11,14-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,11E,14E)-19-hydroxyeicosa-5,8,11,14-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3+,6-4+,11-9+,12-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XFUXZHQUWPFWPR-MRYWSNOQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.23514488 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H32O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCCC=CCC=CCC=CCC=CCCCC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.23514488 23 1 0 1 4 4 0 0 1 -1