6439610 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 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 20 21 21 21 22 22 23 24 24 24 8 45 10 46 11 47 25 59 25 7 8 26 27 9 28 29 13 30 12 31 32 11 14 33 15 34 16 35 36 14 37 38 17 39 40 41 42 43 18 44 19 48 22 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 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 8 1 6 13 30 3 1 10 2 11 14 33 3 1 11 3 10 15 34 3 1 13 8 37 14 38 10 2 1 17 15 44 18 48 19 2 1 22 19 55 23 56 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 56 57 58 59 6.3301 8.9282 9.7942 19.3205 18.4545 5.4641 4.5981 6.3301 3.732 8.9282 9.7942 2.866 7.1962 8.0622 10.6603 2 11.5263 12.3923 13.2583 15.8564 16.7224 14.1244 14.9904 17.5885 18.4545 5.0656 5.8626 4.9966 4.1996 6.8671 3.3335 4.1306 9.4651 9.2573 3.2646 2.4675 7.1962 8.0622 10.2617 11.0588 1.69 1.4631 2.31 11.5263 5.7932 8.3913 10.3312 12.3923 13.6569 12.8598 15.4579 16.2549 17.121 16.3239 14.1244 14.9904 17.1899 17.987 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 -0.7249 -0.7249 0.7249 0.7249 0.56 -0.7249 -0.7249 -0.56 0.56 0.7249 0.7249 -0.87 0.87 -0.7249 -0.7249 0.2869 -0.56 -0.7869 0.87 1.56 -1.56 1.56 -0.87 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.87 0.87 -0.7249 -0.7249 0.06 3 3 3 8 10 11 1 2 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 414 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500004C00009100388C0000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E,8E,13E)-11,12,15-trihydroxyeicosa-5,8,13-trienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>E</I>,8<I>E</I>,13<I>E</I>)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E,8E,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E,8E,13E)-11,12,15-tris(oxidanyl)icosa-5,8,13-trienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E,8E,13E)-11,12,15-trihydroxyeicosa-5,8,13-trienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4+,10-7+,16-15+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PRMWQIVYOYCJQC-DQHCSFNSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.24062418 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H34O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C=CC(C(CC=CCC=CCCCC(=O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(/C=C/C(C(C/C=C/C/C=C/CCCC(=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.24062418 25 3 0 3 3 3 0 0 1 -1