11954043 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 1 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 19 48 1 1 22 19 55 23 20 56 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 59 6.3301 8.9282 9.7942 10.6603 12.3923 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 12.3923 12.3923 12.3923 13.2583 13.2583 11.5263 11.5263 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 12.9292 11.7817 12.1803 12.1803 11.7817 12.6044 13.0029 13.7953 13.7953 11.3142 10.9157 10.6603 3.905 1.405 3.905 -3.595 -3.595 2.405 2.905 2.905 2.405 2.405 2.905 2.905 2.405 2.905 2.405 2.405 2.905 2.405 1.405 -0.595 -1.595 0.905 -0.095 -2.095 -3.095 1.93 1.93 3.38 3.38 3.215 1.93 1.93 2.095 3.215 3.38 3.38 1.785 3.525 1.93 1.93 2.9419 2.095 1.8681 3.525 4.215 1.095 4.215 2.715 1.5127 0.8224 -0.0124 -0.7027 -2.1776 -1.4873 1.215 -0.405 -1.5124 -2.2027 -4.215 6 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 (5Z,8Z,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,13E,15S)-11,12,15-trihydroxyeicosa-5,8,13-trienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>,8<I>Z</I>,13<I>E</I>,15<I>S</I>)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,13E,15S)-11,12,15-tris(oxidanyl)icosa-5,8,13-trienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,13E,15S)-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+/t17-,18?,19?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PRMWQIVYOYCJQC-YZSNCDGGSA-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 CCCCC[C@@H](/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 1 2 3 3 0 0 1 -1