5283129 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 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 14 15 15 15 16 17 17 18 18 19 19 21 21 22 22 23 23 24 11 51 17 54 20 56 20 6 7 25 26 9 27 28 12 29 30 10 11 31 32 15 33 34 13 35 36 18 37 16 38 20 39 40 16 17 41 42 44 45 46 43 19 47 21 48 22 49 23 50 24 52 24 53 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 11 1 8 18 37 1 1 17 2 14 19 47 1 1 12 7 38 16 14 43 1 1 18 11 48 21 50 23 2 1 19 17 49 22 52 24 2 1 23 21 53 24 55 22 2 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 12.3923 6.3301 16.7224 15.8564 2.866 2.866 3.732 13.2583 2 14.1244 12.3923 3.732 14.9904 5.4641 2 4.5981 6.3301 11.5263 7.1962 15.8564 10.6603 8.0622 9.7942 8.9282 2.654 2.2554 3.0781 3.4766 3.9441 4.3426 13.6569 12.8598 1.788 1.3894 13.7258 14.5229 11.8554 3.1951 15.3889 14.5919 5.0656 5.8626 4.5981 1.38 2 2.62 6.8671 11.5263 7.1962 10.6603 11.8554 8.0622 9.7942 5.7932 8.9282 17.2594 0.095 2.595 1.595 0.095 -0.405 -1.405 0.095 1.595 -1.905 1.095 1.095 1.095 1.595 1.095 -2.905 1.595 1.595 1.595 1.095 1.095 1.095 1.595 1.595 1.095 0.1776 -0.5127 -1.9876 -1.2973 -0.4876 0.2027 2.07 2.07 -1.3224 -2.0127 0.6201 0.6201 0.785 1.405 2.07 2.07 0.6201 0.6201 2.215 -2.905 -3.525 -2.905 1.905 2.215 0.475 0.475 -0.215 2.215 2.215 2.905 0.475 1.285 6 6 11 17 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 421 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000808141200010000500004C000089003886C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6E,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6E,8E,10E,12S,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>S</I>,6<I>E</I>,8<I>E</I>,10<I>E</I>,12<I>S</I>,14<I>Z</I>)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6E,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6E,8E,10E,12S,14Z)-5,12-bis(oxidanyl)icosa-6,8,10,14-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6E,8E,10E,12S,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VNYSSYRCGWBHLG-CTOJTRLNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.23005950 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H32O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C[C@@H](/C=C/C=C/C=C/[C@H](CCCC(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.23005950 24 2 2 0 4 4 0 0 1 -1