5460412 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 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 21 22 22 22 7 38 9 46 20 54 20 6 7 23 24 8 25 26 9 27 10 28 29 12 30 11 31 32 20 33 34 16 35 14 15 36 37 17 39 40 19 41 42 18 43 22 44 45 21 47 48 21 49 50 51 52 53 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 2 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 7 1 5 9 27 1 1 9 2 12 7 30 2 1 12 9 35 16 18 43 1 1 19 15 49 21 18 50 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 8.5991 9.4651 2.5369 3.403 7.7331 6.8671 8.5991 6.001 9.4651 5.135 4.269 10.3312 11.1972 10.3312 11.1972 11.1972 10.3312 11.1972 12.0632 3.403 12.0632 9.4651 8.1316 7.3346 6.4685 7.2656 8.0622 6.3996 5.6025 10.0021 4.7365 5.5335 4.6675 3.8705 10.3312 11.8078 11.4092 8.0622 9.7206 10.1191 10.5866 10.9851 11.7341 10.9417 10.5432 10.0021 10.9851 10.5866 12.6002 12.6002 9.7751 8.9282 9.1551 2 -3.595 -1.095 -2.095 -3.595 -2.095 -2.595 -2.595 -2.095 -2.095 -2.595 -2.095 -2.595 1.905 2.405 0.905 -2.095 3.405 -1.095 0.405 -2.595 -0.595 3.905 -1.62 -1.62 -3.07 -3.07 -2.905 -1.62 -1.62 -1.785 -3.07 -3.07 -1.62 -1.62 -3.215 1.7973 2.4876 -3.905 2.5127 1.8224 1.0127 0.3224 -2.405 3.2973 3.9876 -0.785 -0.5124 -1.2027 0.715 -0.905 4.4419 4.215 3.3681 -2.405 5 5 7 9 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 323 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 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 (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7<I>S</I>,8<I>S</I>,9<I>Z</I>,12<I>Z</I>)-7,8-dihydroxyoctadeca-9,12-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S,8S,9Z,12Z)-7,8-bis(oxidanyl)octadeca-9,12-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NMONGVDUESEHOK-MPOZZNMKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.23005950 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H32O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CC(C(CCCCCC(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C/C=C\[C@@H]([C@H](CCCCCC(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.23005950 22 2 2 0 2 2 0 0 1 -1