59187723 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 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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 18 19 19 20 21 21 22 22 23 24 24 24 5 36 25 57 25 5 6 26 27 8 28 7 29 30 9 31 11 32 10 33 12 34 35 14 37 15 38 17 19 39 40 21 42 16 41 24 43 44 25 45 46 20 22 47 48 20 49 50 23 51 23 52 53 54 55 56 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 2 1 1 1 1 2 1 1 1 1 1 5 1 4 8 28 3 1 7 6 31 9 10 33 1 1 8 5 32 11 14 37 1 1 12 10 38 15 16 41 1 1 14 11 42 21 51 23 2 1 19 13 49 20 18 50 1 1 22 18 52 23 21 53 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 6.8671 14.6613 12.9292 6.001 6.8671 5.135 4.269 7.7331 3.403 3.403 8.5991 2.5369 12.9292 8.5991 2.5369 3.403 13.7953 11.1972 12.9292 12.0632 9.4651 10.3312 9.4651 3.403 13.7953 6.3996 5.6025 6.3301 4.7365 5.5335 4.269 7.7331 2.866 3.615 4.0135 6.3301 9.136 2 12.7172 12.3187 2 8.0622 4.0135 3.615 14.0073 14.4058 11.5957 10.7987 13.4662 12.0632 10.0021 10.3312 8.9282 2.783 3.403 4.023 14.6613 0.44 1.94 1.94 1.94 1.44 1.44 1.94 1.94 1.44 0.44 1.44 -0.06 -0.06 0.44 -1.06 -1.56 0.44 -1.06 -1.06 -1.56 -0.06 -1.56 -1.06 -2.56 1.44 2.415 2.415 1.13 0.9651 0.9651 2.56 2.56 1.75 -0.1426 0.5477 0.13 1.75 0.25 0.5226 -0.1677 -1.37 0.13 -1.6677 -0.9774 -0.1426 0.5477 -0.5851 -0.5851 -1.37 -2.18 0.25 -2.18 -1.37 -2.56 -3.18 -2.56 2.56 3 5 1 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 493 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D208000000002000000808010000080814120001000050000480000890020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,9E,11Z,16Z,19Z)-13-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,9E,11Z,16Z,19Z)-13-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>Z</I>,7<I>Z</I>,9<I>E</I>,11<I>Z</I>,16<I>Z</I>,19<I>Z</I>)-13-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,9E,11Z,16Z,19Z)-13-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,9E,11Z,16Z,19Z)-13-oxidanyldocosa-4,7,9,11,16,19-hexaenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,9E,11Z,16Z,19Z)-13-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9-14,16,19,21,23H,2,5,8,15,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,13-10+,14-11-,19-16- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IOMGOJQVVXPCJW-XIYHRQGOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.23514488 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H32O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC=CCC=CCCC(C=CC=CC=CCC=CCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC/C=C\C/C=C\CCC(/C=C\C=C\C=C/C/C=C\CCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.23514488 25 1 0 1 6 6 0 0 1 -1