52921901 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 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 19 20 20 20 21 21 22 23 23 23 5 6 13 43 24 56 24 6 7 25 9 26 8 27 28 10 29 30 11 31 12 32 33 13 34 14 35 36 15 37 38 39 40 16 41 42 17 44 18 45 21 46 47 20 22 48 49 23 50 51 22 52 53 24 54 55 1 1 1 1 1 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 1 7 6 25 2 1 6 1 5 9 26 3 1 13 2 15 11 37 2 1 9 6 31 11 34 13 2 1 16 15 44 17 18 45 1 1 21 18 52 22 19 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 9.0991 6.001 5.135 3.403 9.5991 8.5991 10.4651 11.3312 7.7331 12.1972 6.8671 13.0632 6.001 13.9292 5.135 4.269 3.403 3.403 3.403 3.403 2.5369 2.5369 4.269 4.269 10.0375 7.9981 10.8637 10.0666 10.9326 11.7297 7.7331 12.5957 11.7987 6.8671 12.6647 13.4617 6.538 14.2392 14.4662 13.6192 4.7365 5.5335 5.4641 4.269 2.866 3.615 4.0135 4.0135 3.615 2.7924 3.1909 2 2 4.8796 4.481 5.135 1.539 3.905 -3.595 -3.595 2.405 2.405 2.905 2.405 2.905 2.905 2.405 2.405 2.905 2.905 2.405 2.905 2.405 1.405 -0.595 -1.595 0.905 -0.095 -2.095 -3.095 1.9666 1.804 3.38 3.38 1.93 1.93 3.525 3.38 3.38 1.785 1.93 1.93 3.215 2.3681 3.215 3.4419 1.93 1.93 4.215 3.525 2.715 0.8224 1.5127 -0.7027 -0.0124 -1.4873 -2.1776 1.215 -0.405 -2.2027 -1.5124 -4.215 6 3 6 5 6 13 7 26 2 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 425 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 00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800141200210002500004C00008300388C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11S,12E)-11-hydroxy-13-[(3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11S,12E)-11-hydroxy-13-[(3S)-3-pentyl-2-oxiranyl]trideca-5,8,12-trienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>Z</I>,8<I>Z</I>,11<I>S</I>,12<I>E</I>)-11-hydroxy-13-[(3<I>S</I>)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11S,12E)-11-hydroxy-13-[(3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11S,12E)-11-oxidanyl-13-[(3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11S,12E)-13-[(3S)-3-amyloxiran-2-yl]-11-hydroxy-trideca-5,8,12-trienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18-,19?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WLMZMBKVRPUYIG-OVILUJOESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC1C(O1)C=CC(CC=CCC=CCCCC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC[C@H]1C(O1)/C=C/[C@H](C/C=C\C/C=C\CCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 24 3 2 1 3 3 0 0 1 -1