53852892 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 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 22 23 23 24 2 9 3 56 25 57 25 7 8 26 27 9 28 29 10 30 31 12 32 11 33 34 35 36 37 13 38 17 39 15 16 40 41 18 42 43 25 44 45 21 46 22 47 22 23 48 49 21 24 51 52 53 50 24 54 55 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 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 9 1 7 12 32 3 1 12 9 38 13 17 39 3 1 17 13 46 21 20 53 3 1 18 15 47 22 19 50 3 1 23 19 54 24 20 55 3 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 6.3301 5.4641 5.4641 19.3205 18.4545 4.5981 5.4641 3.732 6.3301 2.866 2 7.1962 8.0622 16.7224 15.8564 17.5885 8.9282 14.9904 13.2583 10.6603 9.7942 14.1244 12.3923 11.5263 18.4545 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 16.3239 17.121 16.2549 15.4579 17.987 17.1899 8.9282 14.9904 12.8598 13.6569 14.1244 11.0588 10.2617 9.7942 12.3923 11.5263 4.9272 19.8574 0.155 -0.345 -1.345 1.655 0.155 1.155 1.655 1.655 1.155 1.155 1.655 1.655 1.155 1.155 1.655 1.655 1.655 1.155 1.155 1.655 1.155 1.655 1.655 1.155 1.155 0.6801 0.6801 2.13 2.13 2.13 2.13 0.845 0.6801 0.6801 2.1919 1.965 1.1181 2.275 0.535 0.6801 0.6801 2.13 2.13 2.13 2.13 2.275 0.535 0.6801 0.6801 2.275 2.13 2.13 0.535 2.275 0.535 -1.655 1.345 3 1 1 1 1 9 12 17 18 23 7 13 21 22 24 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 424 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000C00000814A08002020800000200880020D2080000000020000008080100000808041200010000500004800008800388C0000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 15-(trioxidanyl)icosa-5,8,11,13-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 15-(trioxidanyl)eicosa-5,8,11,13-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 15-(trioxidanyl)icosa-5,8,11,13-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 15-(trioxidanyl)icosa-5,8,11,13-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 15-(trioxidanyl)icosa-5,8,11,13-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 15-(trioxidanyl)eicosa-5,8,11,13-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H32O5/c1-2-3-13-16-19(24-25-23)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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GRCBPFPKQXHJTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.22497412 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H32O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)OOO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)OOO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.22497412 25 1 0 1 4 0 4 0 1 -1