125736 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 57 58 59 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 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 20 21 21 22 22 22 23 24 24 24 6 50 7 54 16 58 25 59 25 7 8 26 15 27 12 28 29 10 11 30 31 13 32 33 14 34 35 14 36 19 37 38 39 17 40 17 18 41 44 21 42 43 47 48 49 22 23 45 46 23 51 24 52 53 55 25 56 57 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 1 7 8 26 3 1 7 2 6 15 27 3 1 16 3 17 18 41 3 1 12 8 36 14 11 39 3 1 15 7 40 17 16 44 3 1 21 18 51 23 20 55 3 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 57 58 59 12.9292 12.0632 9.4651 2.5369 3.403 12.9292 12.0632 13.7953 17.2594 18.1254 16.3933 14.6613 18.9914 15.5273 11.1972 9.4651 10.3312 8.5991 19.8574 6.001 7.7331 5.135 6.8671 4.269 3.403 12.3923 12.6002 13.3967 14.1938 16.8608 17.6579 18.5239 17.7269 16.7919 15.9948 14.6613 18.5929 19.3899 15.5273 11.1972 10.0021 8.2006 8.9976 10.3312 6.3996 5.6025 20.1674 20.3944 19.5474 13.4662 7.7331 4.7365 5.5335 11.5263 6.8671 4.6675 3.8705 8.9282 2 1.25 -1.25 1.25 0.25 -1.25 0.25 -0.25 -0.25 -0.25 0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 0.56 -0.56 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 0.87 -0.7249 -0.7249 -0.87 0.87 0.56 -0.7249 -0.7249 -0.87 0.7249 0.7249 -0.2869 0.56 0.7869 1.56 0.87 -0.7249 -0.7249 -1.56 -0.87 0.7249 0.7249 1.56 -0.06 3 3 1 1 3 1 6 7 12 15 16 21 1 2 14 17 3 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 414 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 4 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500004C0000910038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,11,12-trihydroxyicosa-5,9,14-trienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,11,12-trihydroxyeicosa-5,9,14-trienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,11,12-trihydroxyicosa-5,9,14-trienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,11,12-trihydroxyicosa-5,9,14-trienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,11,12-tris(oxidanyl)icosa-5,9,14-trienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,11,12-trihydroxyeicosa-5,9,14-trienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WPLPEZUSILBTGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.24062418 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H34O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC(C(C=CC(CC=CCCCC(=O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC(C(C=CC(CC=CCCCC(=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.24062418 25 3 0 3 3 0 3 0 1 -1