59263574 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 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 6 32 9 33 12 16 12 17 48 7 9 23 8 24 25 10 26 27 11 28 12 29 30 13 31 14 34 15 35 18 36 37 38 39 19 21 40 20 41 22 42 22 43 44 45 46 47 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 6 1 7 9 23 1 1 9 2 6 11 28 1 1 17 5 21 19 40 2 1 11 9 31 13 34 14 2 1 14 13 35 15 36 18 2 1 18 15 41 20 22 43 1 1 19 17 42 22 47 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 7.1962 8.0622 2.866 3.732 14.9904 7.1962 6.3301 5.4641 8.0622 4.5981 8.9282 3.732 9.7942 10.6603 11.5263 2 14.1244 12.3923 14.1244 13.2583 13.2583 13.2583 6.6592 6.7287 5.9316 5.0656 5.8626 7.5252 4.9966 4.1996 8.9282 6.6592 8.5991 9.7942 10.6603 11.5263 1.69 1.4631 2.31 14.1244 12.3923 14.6613 13.7953 13.5683 12.7214 12.9483 12.7214 14.9904 -2.405 0.095 -0.905 -2.405 2.095 -1.405 -0.905 -1.405 -0.905 -0.905 -1.405 -1.405 -0.905 -1.405 -0.905 -1.405 1.595 -1.405 0.595 -0.905 2.095 0.095 -1.715 -0.4301 -0.4301 -1.88 -1.88 -0.595 -0.4301 -0.4301 -2.025 -2.715 0.405 -0.285 -2.025 -0.285 -0.8681 -1.715 -1.9419 2.215 -2.025 0.285 -1.215 2.6319 2.405 1.5581 0.405 2.715 5 6 6 6 9 17 1 2 5 0 Compound Canonicalized 5 2019.01.04 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000809141200010000500004C00009900388EC2CC000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyhexadeca-7,9,11,13-tetraenoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyhexadeca-7,9,11,13-tetraenoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5<I>S</I>,6<I>R</I>,7<I>E</I>,9<I>E</I>,11<I>Z</I>,13<I>E</I>,15<I>S</I>)-5,6,15-trihydroxyhexadeca-7,9,11,13-tetraenoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyhexadeca-7,9,11,13-tetraenoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-tris(oxidanyl)hexadeca-7,9,11,13-tetraenoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyhexadeca-7,9,11,13-tetraenoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H26O5/c1-14(18)10-7-5-3-4-6-8-11-15(19)16(20)12-9-13-17(21)22-2/h3-8,10-11,14-16,18-20H,9,12-13H2,1-2H3/b5-3-,6-4+,10-7+,11-8+/t14-,15+,16-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WQXQLTHRJRJKRW-GLWVEOCWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.17802393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H26O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C=CC=CC=CC=CC(C(CCCC(=O)OC)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)OC)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.17802393 22 3 3 0 4 4 0 0 1 -1