51692888 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 8 8 8 8 8 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 4 -1 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 21 21 22 22 22 23 23 23 11 45 14 47 15 48 20 20 7 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 16 35 36 17 38 15 17 37 18 39 20 41 42 40 19 43 44 21 46 22 49 23 50 51 52 53 54 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 11 1 13 9 34 2 1 14 2 17 15 37 2 1 15 3 18 14 39 2 1 13 11 38 17 40 14 2 1 19 18 46 21 22 49 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 9.7942 12.3923 13.2583 2 2.866 7.1962 8.0622 6.3301 8.9282 5.4641 9.7942 4.5981 10.6603 12.3923 13.2583 3.732 11.5263 14.1244 14.9904 2.866 15.8564 15.8564 16.7224 6.7976 7.5947 8.4607 7.6636 6.7287 5.9316 8.5297 9.3267 5.0656 5.8626 9.2573 4.9966 4.1996 11.8554 10.6603 13.7953 11.5263 3.3335 4.1306 13.7258 14.5229 9.2573 14.9904 11.8554 13.7953 16.3933 15.2458 15.6444 16.4124 17.2594 17.0324 1.345 -1.155 1.345 -0.155 1.345 -0.155 0.345 0.345 -0.155 -0.155 0.345 0.345 -0.155 -0.155 0.345 -0.155 0.345 -0.155 0.345 0.345 -0.155 -1.155 -1.655 -0.6299 -0.6299 0.8199 0.8199 0.8199 0.8199 -0.6299 -0.6299 -0.6299 -0.6299 0.655 0.8199 0.8199 -0.465 -0.775 0.655 0.965 -0.6299 -0.6299 -0.6299 -0.6299 1.655 0.965 -1.465 1.655 0.155 -1.0473 -1.7376 -2.1919 -1.965 -1.1181 5 5 5 11 14 15 1 2 3 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 346 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500004C00009100388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (9<I>R</I>,10<I>E</I>,12<I>S</I>,13<I>S</I>,15<I>Z</I>)-9,12,13-trihydroxyoctadeca-10,15-dienoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R,10E,12S,13S,15Z)-9,12,13-tris(oxidanyl)octadeca-10,15-dienoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/p-1/b7-3-,14-13+/t15-,16+,17+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MKYUCBXUUSZMQB-HYAXQORXSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.21714909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H31O5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC=CCC(C(C=CC(CCCCCCCC(=O)[O-])O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC/C=C\C[C@@H]([C@H](/C=C/[C@@H](CCCCCCCC(=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 2021.05.07 327.21714909 23 3 3 0 2 2 0 0 1 -1