5280877 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 8 8 8 8 8 8 6 6 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 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 16 17 17 18 19 19 20 20 23 23 24 24 25 25 26 12 49 17 54 21 55 22 56 21 22 9 11 27 28 10 12 29 30 14 31 32 13 33 34 15 35 36 19 37 21 38 39 22 40 41 18 42 17 18 43 44 20 45 46 23 47 24 48 25 50 26 51 26 52 53 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 12 1 8 19 37 1 1 17 2 20 16 45 2 1 15 11 42 18 16 46 1 1 19 12 47 23 25 50 1 1 20 17 48 24 51 26 2 1 25 23 52 26 53 24 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 12.9292 10.3312 17.2594 2.5369 16.3933 3.403 6.001 13.7953 5.135 14.6613 6.8671 12.9292 15.5273 4.269 7.7331 8.5991 9.4651 8.5991 12.0632 9.4651 16.3933 3.403 11.1972 10.3312 11.1972 10.3312 5.6025 6.3996 14.1938 13.3967 5.5335 4.7365 14.2628 15.0598 7.2656 6.4685 12.3923 15.9258 15.1288 3.8705 4.6675 7.7331 8.3871 7.9885 10.0021 9.136 12.0632 8.9282 12.3923 10.6603 10.8681 11.7341 9.7942 10.3312 17.7963 2 1.75 -1.75 3.25 -3.25 1.75 -1.75 -3.25 3.25 -2.75 2.75 -2.75 2.75 3.25 -3.25 -3.25 -1.75 -1.25 -2.75 3.25 -0.25 2.75 -2.75 2.75 0.25 1.75 1.25 -3.725 -3.725 3.725 3.725 -2.275 -2.275 2.275 2.275 -2.275 -2.275 2.44 3.725 3.725 -3.725 -3.725 -3.87 -1.1674 -1.8577 -0.94 -3.06 3.87 0.06 1.44 3.06 -0.06 1.44 1.56 -2.37 2.94 -2.94 6 6 12 17 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 504 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 15 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 (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>S</I>,6<I>Z</I>,8<I>E</I>,10<I>E</I>,12<I>R</I>,14<I>Z</I>)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12-bis(oxidanyl)icosa-6,8,10,14-tetraenedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenedioic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SXWGPVJGNOLNHT-VFLUTPEKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.20423867 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H30O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCC(=O)O)CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCC(=O)O)C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)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 2021.10.14 366.20423867 26 2 2 0 4 4 0 0 1 -1