6438938 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 8 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 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 12 13 13 15 15 16 16 17 17 17 17 18 18 19 20 20 20 21 21 22 22 23 9 37 13 48 14 49 14 24 50 24 8 9 25 26 10 27 28 11 29 14 30 31 16 32 13 15 33 34 18 35 19 36 21 38 19 20 39 40 22 42 41 24 43 44 23 45 23 46 47 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 9 1 7 11 29 1 1 13 2 18 12 35 2 1 11 9 32 16 21 38 1 1 15 12 36 19 17 41 1 1 18 13 42 22 46 23 2 1 21 16 45 23 47 22 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 11.1972 8.5991 15.5273 14.6613 2.5369 3.403 12.0632 12.9292 11.1972 13.7953 10.3312 6.8671 7.7331 14.6613 6.8671 9.4651 5.135 7.7331 6.001 4.269 9.4651 8.5991 8.5991 3.403 12.4617 11.6647 12.5307 13.3278 10.6603 14.1938 13.3967 10.3312 6.655 6.2565 7.7331 7.404 10.6603 8.9282 5.5335 4.7365 6.001 7.1962 3.8705 4.6675 10.0021 9.136 8.0622 8.5991 16.0643 2 1.75 -1.75 3.25 1.75 -3.25 -1.75 3.25 2.75 2.75 3.25 3.25 -1.75 -1.25 2.75 -2.75 2.75 -2.75 -0.25 -3.25 -3.25 1.75 0.25 1.25 -2.75 3.725 3.725 2.275 2.275 2.44 3.725 3.725 3.87 -1.1674 -1.8577 -1.87 -3.06 1.44 3.06 -2.275 -2.275 -3.87 0.06 -3.725 -3.725 1.44 -0.06 1.56 -2.37 2.94 -2.94 6 6 9 13 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 476 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000800000200880020D2080000000020000008080100000808141200010000500004C000089003886C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>Z</I>,7<I>R</I>,8<I>E</I>,10<I>E</I>,12<I>Z</I>,14<I>S</I>)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z,7R,8E,10E,12Z,14S)-7,14-bis(oxidanyl)octadeca-4,8,10,12-tetraenedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XWRIIHRGMKHPHN-USRRKILKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.17293854 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H26O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CC(C=CC=CC=CC(CC=CCCC(=O)O)O)O)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)O)O)O)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.17293854 24 2 2 0 4 4 0 0 1 -1