56661229 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 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 7 42 10 43 13 49 23 57 23 7 8 24 25 10 26 9 27 28 11 29 30 13 31 12 32 33 14 34 35 16 36 15 37 38 20 39 40 18 41 18 19 44 45 46 21 47 48 50 51 52 22 53 54 23 55 56 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 10 26 3 1 10 2 7 13 31 3 1 13 3 10 16 36 3 1 16 13 41 18 17 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 8.9282 9.7942 10.6603 14.9904 13.2583 8.0622 8.9282 7.1962 6.3301 9.7942 5.4641 4.5981 10.6603 3.732 2.866 11.5263 12.3923 12.3923 13.2583 2 13.2583 14.1244 14.1244 7.6636 8.4607 9.4651 7.5947 6.7976 5.9316 6.7287 9.2573 5.8626 5.0656 4.1996 4.9966 11.1972 4.1306 3.3335 2.4675 3.2646 11.5263 8.3913 9.2573 12.1803 11.7817 12.9292 13.4704 13.8689 11.1972 2.31 1.4631 1.69 13.0463 12.6477 14.3364 14.7349 14.9904 -0.655 -3.155 -0.655 2.845 2.845 -2.155 -1.655 -1.655 -2.155 -2.155 -1.655 -2.155 -1.655 -1.655 -2.155 -2.155 -0.655 -1.655 -0.155 -1.655 0.845 1.345 2.345 -2.63 -2.63 -1.345 -1.18 -1.18 -2.63 -2.63 -2.465 -1.18 -1.18 -2.63 -2.63 -1.345 -1.18 -1.18 -2.63 -2.63 -2.775 -0.345 -3.465 -0.0724 -0.7627 -1.965 -0.7376 -0.0473 -0.345 -1.1181 -1.345 -2.1919 1.4276 0.7373 0.7624 1.4527 3.465 3 3 3 7 10 13 1 2 3 0 Compound Canonicalized 5 2012.02.08 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500005C00009100388C8A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-8,9,10-trihydroxyoctadec-6-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-8,9,10-trihydroxy-6-octadecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-8,9,10-trihydroxyoctadec-6-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-8,9,10-trihydroxyoctadec-6-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-8,9,10-tris(oxidanyl)octadec-6-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-8,9,10-trihydroxyoctadec-6-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H34O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-10-7-8-11-14-17(21)22/h10,13,15-16,18-20,23H,2-9,11-12,14H2,1H3,(H,21,22)/b13-10- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XADHJHFFBMPQOS-RAXLEYEMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 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(C=CCCCCC(=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