51692889 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 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 1 1 1 2 2 3 3 4 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 52 20 7 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 16 35 36 17 37 15 17 38 18 39 20 40 41 42 19 43 44 21 46 22 49 23 50 51 53 54 55 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 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 38 2 1 15 3 18 14 39 2 1 13 11 37 17 42 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 55 10.3312 12.9292 13.7953 2.5369 3.403 7.7331 8.5991 6.8671 9.4651 6.001 10.3312 5.135 11.1972 12.9292 13.7953 4.269 12.0632 14.6613 15.5273 3.403 16.3933 16.3933 17.2594 7.3346 8.1316 8.9976 8.2006 7.2656 6.4685 9.0666 9.8637 5.6025 6.3996 10.8681 5.5335 4.7365 11.1972 12.3923 14.3322 3.8705 4.6675 12.0632 14.2628 15.0598 9.7942 15.5273 12.3923 14.3322 16.9303 15.7828 16.1813 2 16.9494 17.7963 17.5694 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 -0.775 -0.465 0.655 -0.6299 -0.6299 0.965 -0.6299 -0.6299 1.655 0.965 -1.465 1.655 0.155 -1.0473 -1.7376 0.155 -2.1919 -1.965 -1.1181 5 5 5 11 14 15 1 2 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 351 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500004C00009100388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid 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-dienoic acid 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-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid 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-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid 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)/b7-3-,14-13+/t15-,16+,17+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MKYUCBXUUSZMQB-HYAXQORXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.22497412 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H32O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 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 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.22497412 23 3 3 0 2 2 0 0 1 -1