135069 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 10 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 20 21 21 21 22 22 23 24 24 24 6 42 7 43 9 45 25 59 25 7 8 26 9 27 12 28 29 15 30 11 13 31 32 14 33 34 14 35 16 36 37 38 17 39 19 40 41 18 44 22 46 47 48 49 50 21 23 51 52 24 53 54 23 55 56 25 57 58 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 2 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 2 1 1 1 1 1 6 1 7 8 26 3 1 7 2 6 9 27 3 1 9 3 7 15 30 3 1 12 8 35 14 11 38 3 1 15 9 39 17 18 44 3 1 22 18 55 23 20 56 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 8.9282 9.7942 10.6603 19.3205 18.4545 8.9282 9.7942 8.0622 10.6603 4.5981 5.4641 7.1962 3.732 6.3301 11.5263 2.866 12.3923 13.2583 2 15.8564 16.7224 14.1244 14.9904 17.5885 18.4545 9.4651 9.2573 7.6636 8.4607 11.1972 4.1996 4.9966 5.8626 5.0656 7.1962 4.1306 3.3335 6.3301 11.5263 2.4675 3.2646 8.3913 9.2573 12.3923 11.1972 12.8598 13.6569 2.31 1.4631 1.69 16.2549 15.4579 16.3239 17.121 14.1244 14.9904 17.987 17.1899 19.8574 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 0.56 -0.7249 -0.7249 0.7249 0.7249 0.87 0.7249 0.7249 -0.87 -0.87 -0.7249 -0.7249 1.56 -1.56 0.87 1.56 -0.7249 -0.7249 0.7869 0.56 -0.2869 0.7249 0.7249 -0.7249 -0.7249 0.87 -0.87 0.7249 0.7249 -0.06 3 3 3 1 1 1 6 7 9 12 15 22 1 2 3 14 17 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500005C0000910038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10,11,12-trihydroxyicosa-5,8,14-trienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10,11,12-trihydroxyeicosa-5,8,14-trienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10,11,12-trihydroxyicosa-5,8,14-trienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10,11,12-trihydroxyicosa-5,8,14-trienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10,11,12-tris(oxidanyl)icosa-5,8,14-trienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10,11,12-trihydroxyeicosa-5,8,14-trienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GOHNIXDAQODZKP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 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(C=CCC=CCCCC(=O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC(C(C(C=CCC=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