53871593 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 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 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 13 14 15 15 16 16 16 17 17 18 18 20 21 21 22 22 23 23 23 24 24 24 3 7 19 53 54 19 6 9 25 26 10 27 28 8 12 29 11 30 31 19 32 33 14 34 15 35 17 36 14 18 37 38 39 16 40 21 41 42 20 43 20 44 45 22 46 23 47 24 48 49 50 51 52 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 7 1 8 12 29 1 1 10 6 34 14 13 39 3 1 11 8 35 15 16 40 3 1 12 7 36 17 20 43 3 1 18 13 44 20 17 45 3 1 21 16 46 22 23 47 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 8.9282 19.3205 8.0622 18.4545 16.7224 15.8564 8.9282 8.0622 17.5885 14.9904 7.1962 9.7942 13.2583 14.1244 6.3301 5.4641 10.6603 12.3923 18.4545 11.5263 4.5981 3.732 2.866 2 17.121 16.3239 15.4579 16.2549 9.4651 8.4607 7.6636 17.1899 17.987 14.9904 7.1962 9.7942 13.6569 12.8598 14.1244 6.3301 5.0656 5.8626 10.6603 12.3923 11.5263 4.5981 3.732 3.2646 2.4675 1.69 1.4631 2.31 19.8574 8.0622 -0.69 0.31 -1.19 1.81 0.81 0.31 0.31 0.81 0.31 0.81 0.31 0.81 0.81 0.31 0.81 0.31 0.31 0.31 0.81 0.81 0.81 0.31 0.81 0.31 1.285 1.285 -0.1649 -0.1649 0 1.285 1.285 -0.1649 -0.1649 1.43 -0.31 1.43 1.285 1.285 -0.31 1.43 -0.1649 -0.1649 -0.31 -0.31 1.43 1.43 -0.31 1.285 1.285 0.8469 0 -0.2269 0.62 -1.81 5 1 1 1 1 1 7 10 11 12 18 21 1 14 15 17 20 22 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000000000000000000000000000001A00000C00000814A08002020800000200880020D2080000000020000008080100000808041200010000500004C0000880028800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12S)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12S)-12-hydroperoxyeicosa-5,8,10,14,17-pentaenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12<I>S</I>)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12S)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12S)-12-(dioxidanyl)icosa-5,8,10,14,17-pentaenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12S)-12-hydroperoxyeicosa-5,8,10,14,17-pentaenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HDMYXONNVAOHFR-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.21440943 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H30O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=CCC=CC[C@@H](C=CC=CCC=CCCCC(=O)O)OO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.21440943 24 1 1 0 5 0 5 0 1 -1