46878369 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 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 4 -1 1 1 2 2 3 3 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 48 7 54 16 58 25 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 42 21 43 44 45 46 47 22 23 49 50 23 51 24 52 53 55 25 56 57 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 1 1 7 2 6 15 27 3 1 16 3 17 18 41 3 1 12 8 36 14 11 39 1 1 15 7 40 17 42 16 2 1 21 18 51 23 20 55 1 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 10.6603 9.7942 7.1962 2.866 2 10.6603 9.7942 11.5263 14.1244 14.1244 13.2583 12.3923 14.9904 13.2583 8.9282 7.1962 8.0622 6.3301 14.9904 4.5981 5.4641 3.732 4.5981 3.732 2.866 11.1972 9.2573 11.1278 11.9248 14.7349 14.3364 13.5138 13.9123 12.6477 13.0463 12.3923 15.601 15.2024 13.7953 8.9282 6.6592 8.0622 5.9316 6.7287 14.3704 14.9904 15.6104 11.1972 4.8101 5.2087 5.4641 3.52 3.1215 9.2573 4.0611 3.9441 4.3426 6.6592 2.595 0.095 2.595 -2.905 -1.405 1.595 1.095 1.095 -0.405 -1.405 0.095 1.595 -1.905 1.095 1.595 1.595 1.095 1.095 -2.905 0.095 1.595 -0.405 1.095 -1.405 -1.905 1.905 0.785 0.6201 0.6201 -0.5127 0.1776 -1.2973 -1.9876 0.2027 -0.4876 2.215 -2.0127 -1.3224 1.405 2.215 1.905 0.475 0.6201 0.6201 -2.905 -3.525 -2.905 2.905 -0.4876 0.2027 2.215 0.1776 -0.5127 -0.215 1.405 -1.9876 -1.2973 2.905 6 3 3 6 7 16 1 2 3 -1 Compound Canonicalized 5 2010.09.10 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 409 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500004C0000910038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,9E,12R,14Z)-8,11,12-trihydroxyeicosa-5,9,14-trienoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>,9<I>E</I>,12<I>R</I>,14<I>Z</I>)-8,11,12-trihydroxyicosa-5,9,14-trienoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,9E,12R,14Z)-8,11,12-tris(oxidanyl)icosa-5,9,14-trienoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,9E,12R,14Z)-8,11,12-trihydroxyeicosa-5,9,14-trienoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WPLPEZUSILBTGP-LTNYKQEOSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.23279915 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H33O5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC(C(C=CC(CC=CCCCC(=O)[O-])O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C[C@H](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 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.23279915 25 3 1 2 3 3 0 0 1 -1