57685064 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 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 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 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 19 20 20 20 20 21 21 22 22 23 24 24 25 5 33 6 35 26 58 26 6 7 27 9 28 8 29 30 10 31 12 32 11 34 13 36 37 14 38 39 40 41 21 42 17 18 43 44 19 22 45 46 26 47 48 19 49 50 23 24 51 52 25 54 23 53 55 25 56 57 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 5 1 6 7 27 1 1 6 2 5 9 28 3 1 8 7 31 10 11 34 1 1 9 6 32 12 38 14 2 1 14 12 42 21 54 25 2 1 18 15 49 19 16 50 1 1 22 16 53 23 20 55 1 1 24 20 56 25 21 57 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 9.4651 8.5991 6.8671 5.135 9.4651 8.5991 10.3312 11.1972 7.7331 12.0632 12.0632 6.8671 12.9292 6.001 5.135 3.403 6.001 4.269 3.403 3.403 5.135 2.5369 2.5369 3.403 4.269 6.001 10.0021 8.0622 9.9326 10.7297 11.1972 7.7331 10.0021 12.6002 8.0622 11.4526 11.8512 6.8671 12.6192 13.4662 13.2392 6.001 5.5335 4.7365 4.0135 3.615 6.6116 6.2131 4.269 2.866 3.615 4.0135 2 5.135 2 2.866 4.269 6.8671 3.905 1.405 -3.595 -3.595 2.905 2.405 2.405 2.905 2.905 2.405 1.405 2.405 0.905 2.905 -1.595 -0.595 -2.095 -2.095 -1.595 1.405 2.405 -0.095 0.905 2.405 2.905 -3.095 3.215 2.095 1.93 1.93 3.525 3.525 4.215 2.715 1.095 1.5127 0.8224 1.785 0.3681 0.595 1.4419 3.525 -1.12 -1.12 -0.7027 -0.0124 -2.2027 -1.5124 -2.715 -1.905 0.8224 1.5127 -0.405 1.785 1.215 2.715 3.525 -4.215 6 3 5 6 1 2 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 524 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000809141200010000500004C0000990020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>Z</I>,7<I>Z</I>,10<I>Z</I>,12<I>E</I>,14<I>E</I>,17<I>R</I>,19<I>Z</I>)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,10Z,12E,14E,17R,19Z)-16,17-bis(oxidanyl)docosa-4,7,10,12,14,19-hexaenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H32O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,10-15,18,20-21,23-24H,2,4,9,16-17,19H2,1H3,(H,25,26)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t20-,21?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RHERWTKCXOXCNX-NOLRWBKGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC=CCC(C(C=CC=CC=CCC=CCC=CCCC(=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC/C=C\C[C@H](C(/C=C/C=C/C=C\C/C=C\C/C=C\CCC(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.23005950 26 2 1 1 6 6 0 0 1 -1