6449839 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 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 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 15 16 16 17 18 18 20 20 21 21 22 23 23 24 24 25 10 48 16 54 19 55 19 22 8 10 26 27 9 11 28 29 12 30 31 13 32 33 18 34 14 35 36 19 37 38 22 39 40 17 41 16 17 42 43 20 44 45 21 46 23 47 24 49 50 25 51 25 52 53 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 10 1 6 18 34 1 1 16 2 20 15 44 2 1 14 11 41 17 15 45 1 1 18 10 46 21 24 49 1 1 20 16 47 23 51 25 2 1 24 21 52 25 53 23 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 12.3923 9.7942 16.7224 15.8564 2 13.2583 5.4641 14.1244 4.5981 12.3923 6.3301 14.9904 3.732 7.1962 8.0622 8.9282 8.0622 11.5263 15.8564 8.9282 10.6603 2.866 9.7942 10.6603 9.7942 13.6569 12.8598 5.0656 5.8626 13.7258 14.5229 4.9966 4.1996 11.8554 6.7287 5.9316 15.3889 14.5919 3.3335 4.1306 7.1962 7.8501 7.4516 9.4651 8.5991 11.5263 8.3913 11.8554 10.1233 2.866 10.3312 11.1972 9.2573 9.7942 17.2594 1.75 -1.75 3.25 1.75 -3.25 3.25 -3.25 2.75 -2.75 2.75 -2.75 3.25 -3.25 -3.25 -1.75 -1.25 -2.75 3.25 2.75 -0.25 2.75 -2.75 0.25 1.75 1.25 3.725 3.725 -3.725 -3.725 2.275 2.275 -2.275 -2.275 2.44 -2.275 -2.275 3.725 3.725 -3.725 -3.725 -3.87 -1.1674 -1.8577 -0.94 -3.06 3.87 0.06 1.44 3.06 -2.13 -0.06 1.44 1.56 -2.37 2.94 6 6 10 16 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 463 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000800000200880028D2880000000020000008080100000808141200010000500004C000089003886C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-oxo-icosa-6,8,10,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-oxoeicosa-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>Z</I>,8<I>E</I>,10<I>E</I>,12<I>R</I>,14<I>Z</I>)-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12-bis(oxidanyl)-20-oxidanylidene-icosa-6,8,10,14-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-keto-eicosa-6,8,10,14-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LVLQYGYNBVIONY-PSPARDEHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.20932405 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H30O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCC=O)CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCC=O)C/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 94.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.20932405 25 2 2 0 4 4 0 0 1 -1