5282965 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 12 12 12 13 13 13 14 14 14 14 15 15 16 16 16 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 9 49 11 52 15 56 23 57 23 7 8 24 25 9 26 27 10 28 29 11 30 12 31 32 17 33 13 34 35 20 36 37 15 16 38 39 19 40 18 41 42 19 43 21 44 45 46 23 47 48 22 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 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 9 1 7 11 30 3 1 11 2 9 17 33 3 1 15 3 14 19 40 3 1 17 11 43 19 46 15 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 49 50 51 52 53 54 55 56 57 9.7942 8.9282 6.3301 17.5885 16.7224 11.5263 10.6603 12.3923 9.7942 13.2583 8.9282 14.1244 14.9904 5.4641 6.3301 4.5981 8.0622 3.732 7.1962 15.8564 2.866 2 16.7224 11.9248 11.1278 10.2617 11.0588 11.9938 12.7908 9.2573 13.6569 12.8598 9.4651 13.7258 14.5229 15.3889 14.5919 5.0656 5.8626 6.8671 4.9966 4.1996 8.0622 3.3335 4.1306 7.1962 15.4579 16.2549 10.3312 3.2646 2.4675 8.3913 1.69 1.4631 2.31 5.7932 18.1254 1.25 -1.25 1.25 -0.25 1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.25 0.25 -0.25 -0.25 -0.25 0.25 -0.25 0.25 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.56 0.7249 0.7249 -0.56 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 0.56 0.7249 0.7249 0.87 -0.7249 -0.7249 -0.87 -0.7249 -0.7249 1.56 0.7249 0.7249 -1.56 0.2869 -0.56 -0.7869 1.56 0.06 3 3 3 9 11 15 1 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 317 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500004C00009100388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-9,10,13-trihydroxyoctadec-11-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-9,10,13-trihydroxy-11-octadecenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-9,10,13-trihydroxyoctadec-11-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-9,10,13-trihydroxyoctadec-11-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-9,10,13-tris(oxidanyl)octadec-11-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-9,10,13-trihydroxyoctadec-11-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NTVFQBIHLSPEGQ-BUHFOSPRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.24062418 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H34O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C=CC(C(CCCCCCCC(=O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(/C=C/C(C(CCCCCCCC(=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.24062418 23 3 0 3 1 1 0 0 1 -1