5280876 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 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 18 19 19 20 21 21 22 22 23 23 24 11 46 17 53 17 20 6 9 25 26 10 27 28 8 11 29 30 12 31 32 13 33 34 14 35 36 15 37 17 38 39 40 41 42 16 43 19 44 18 45 20 47 48 21 49 22 23 50 24 51 24 52 54 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 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 11 1 7 15 37 1 1 14 10 43 16 18 45 1 1 15 11 44 19 21 49 1 1 21 19 50 23 52 24 2 1 22 20 51 24 54 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 11.5263 15.8564 14.9904 8.9282 3.732 4.5981 12.3923 13.2583 2.866 5.4641 11.5263 14.1244 2 6.3301 10.6603 7.1962 14.9904 7.1962 9.7942 8.0622 9.7942 8.0622 8.9282 8.9282 4.1306 3.3335 4.1996 4.9966 12.7908 11.9938 12.8598 13.6569 2.4675 3.2646 5.8626 5.0656 12.0632 14.5229 13.7258 2.31 1.4631 1.69 6.3301 10.6603 7.7331 10.9893 6.9841 6.5856 9.2573 10.3312 7.5252 8.3913 16.3933 9.4651 1.75 3.25 1.75 -1.75 -2.75 -3.25 3.25 2.75 -3.25 -2.75 2.75 3.25 -2.75 -3.25 3.25 -2.75 2.75 -1.75 2.75 -1.25 1.75 -0.25 1.25 0.25 -2.275 -2.275 -3.725 -3.725 3.725 3.725 2.275 2.275 -3.725 -3.725 -2.275 -2.275 2.44 3.725 3.725 -2.2131 -2.44 -3.2869 -3.87 3.87 -3.06 1.44 -1.1674 -1.8577 3.06 1.44 0.06 1.56 2.94 -0.06 6 11 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 458 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 2 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 00000371E0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020208000002008800A0D20800000000200000080801000048081412000100005000048000089183886C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,14Z)-5-hydroxy-12-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,14Z)-5-hydroxy-12-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>,14<I>Z</I>)-5-hydroxy-12-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,14Z)-5-hydroxy-12-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,14Z)-5-oxidanyl-12-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,14Z)-5-hydroxy-12-keto-eicosa-6,8,10,14-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SJVWVCVZWMJXOK-NOJHDUNKSA-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 2021.10.14 334.21440943 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H30O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC(=O)C=CC=CC=CC(CCCC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.21440943 24 1 1 0 4 4 0 0 1 -1