45359963 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 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 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 9 49 12 50 15 56 23 57 23 7 8 24 25 9 26 27 10 28 29 12 30 11 31 32 13 33 34 16 35 17 36 37 15 18 38 39 19 40 19 41 21 42 43 20 44 45 46 22 47 48 51 52 53 23 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 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 9 1 7 12 30 3 1 12 2 9 16 35 3 1 15 3 14 19 40 3 1 16 12 41 19 15 46 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 8.0622 7.1962 6.3301 2.866 2 9.7942 8.9282 10.6603 8.0622 11.5263 12.3923 7.1962 13.2583 4.5981 5.4641 6.3301 14.1244 4.5981 5.4641 3.732 14.9904 3.732 2.866 10.1928 9.3957 8.5297 9.3267 10.2617 11.0588 7.5252 11.9248 11.1278 11.9938 12.7908 6.6592 13.6569 12.8598 4.386 3.9875 5.4641 6.3301 13.7258 14.5229 4.8101 5.2087 4.9272 3.52 3.1215 8.5991 7.7331 15.3004 15.5273 14.6804 3.9441 4.3426 6.3301 2.3291 3.5 1 0.5 -3.5 -2 2.5 2 2 2.5 2.5 2 2 2.5 0.5 1 2.5 2 -0.5 2 -1 2.5 -2 -2.5 2.975 2.975 1.525 1.525 1.525 1.525 2.81 2.975 2.975 1.525 1.525 1.69 2.975 2.975 1.0826 0.3923 0.38 3.12 1.525 1.525 -1.0826 -0.3923 2.31 -0.4174 -1.1077 3.81 0.69 1.9631 2.81 3.0369 -2.5826 -1.8923 -0.12 -3.81 3 3 3 9 12 15 1 2 3 0 Compound Canonicalized 5 2010.05.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 317 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500004C00009100388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-6,9,10-trihydroxyoctadec-7-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-6,9,10-trihydroxy-7-octadecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-6,9,10-trihydroxyoctadec-7-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-6,9,10-trihydroxyoctadec-7-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-6,9,10-tris(oxidanyl)octadec-7-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-6,9,10-trihydroxyoctadec-7-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H34O5/c1-2-3-4-5-6-7-11-16(20)17(21)14-13-15(19)10-8-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KFPLVZLISLBBSJ-YPKPFQOOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.24062418 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H34O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC(C(C=CC(CCCCC(=O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC(C(/C=C\C(CCCCC(=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 2021.05.07 330.24062418 23 3 0 3 1 1 0 0 1 -1