5353272 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 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 12 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 18 19 20 20 21 21 22 12 52 23 55 23 5 6 24 25 7 26 27 8 28 29 10 30 31 11 32 11 12 33 34 36 37 38 35 15 39 14 16 40 41 17 42 43 20 44 23 45 46 19 47 19 21 48 49 50 22 51 22 53 54 1 1 1 1 2 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 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 12 1 9 15 39 3 1 8 6 32 11 35 9 2 1 15 12 44 20 51 22 2 1 17 14 47 19 50 18 2 1 21 18 53 22 54 20 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 8.9282 19.3205 18.4545 4.5981 3.732 5.4641 2.866 6.3301 8.0622 2 7.1962 8.9282 16.7224 15.8564 9.7942 17.5885 14.9904 13.2583 14.1244 10.6603 12.3923 11.5263 18.4545 4.9966 4.1996 3.3335 4.1306 5.0656 5.8626 3.2646 2.4675 6.3301 8.4607 7.6636 7.1962 1.69 1.4631 2.31 9.4651 17.121 16.3239 15.4579 16.2549 9.7942 17.1899 17.987 14.9904 13.6569 12.8598 14.1244 10.6603 8.3913 12.3923 11.5263 19.8574 -1.095 -0.095 1.405 0.405 -0.095 -0.095 0.405 0.405 0.405 -0.095 -0.095 -0.095 0.405 -0.095 0.405 -0.095 0.405 0.405 -0.095 -0.095 -0.095 0.405 0.405 0.8799 0.8799 -0.5699 -0.5699 -0.5699 -0.5699 0.8799 0.8799 1.025 0.8799 0.8799 -0.715 0.4419 -0.405 -0.6319 -0.405 0.8799 0.8799 -0.5699 -0.5699 1.025 -0.5699 -0.5699 1.025 0.8799 0.8799 -0.715 -0.715 -1.405 -0.715 1.025 0.215 3 12 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000808141200010000500004C0000890038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,10E,14E)-12-hydroxyicosa-5,8,10,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,10E,14E)-12-hydroxyeicosa-5,8,10,14-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>E</I>,8<I>E</I>,10<I>E</I>,14<I>E</I>)-12-hydroxyicosa-5,8,10,14-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,10E,14E)-12-hydroxyicosa-5,8,10,14-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,10E,14E)-12-oxidanylicosa-5,8,10,14-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,10E,14E)-12-hydroxyeicosa-5,8,10,14-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7+,11-8+,13-10+,17-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZNHVWPKMFKADKW-GIZKKEBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.23514488 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H32O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C/CC(/C=C/C=C/C/C=C/CCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.23514488 23 1 0 1 4 4 0 0 1 -1