5282280 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 58 59 60 61 62 63 64 65 8 8 8 8 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 24 24 25 25 26 27 14 15 20 64 19 65 15 6 7 28 29 8 30 31 12 32 33 13 34 35 10 11 36 37 15 38 39 17 40 41 16 42 43 44 45 19 20 46 18 48 21 47 23 49 50 53 54 51 52 22 55 25 56 57 26 58 26 27 59 60 27 61 62 63 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 12 7 42 16 18 48 1 1 17 11 47 21 22 55 1 1 23 18 58 26 24 62 1 1 25 22 61 27 24 63 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 58 59 60 61 62 63 64 65 5.4641 6.3301 4.5981 7.1962 3.732 2.866 3.732 2.866 7.1962 6.3301 7.1962 2.866 2 5.4641 6.3301 2.866 8.0622 3.732 4.5981 6.3301 8.0622 7.1962 3.732 5.4641 7.1962 4.5981 6.3301 4.3426 3.9441 2.2554 2.654 3.9441 4.3426 3.4766 3.0781 7.8067 7.4082 5.7196 6.1181 6.5856 6.9841 2.3291 2.31 1.4631 1.69 6.001 8.5991 2.3291 4.3426 3.9441 6.5422 6.9407 3.9875 4.386 8.5991 6.9841 6.5856 3.1951 5.8626 5.0656 7.7331 4.5981 6.3301 6.8671 4.0611 2.155 4.655 4.655 2.155 0.155 0.655 -0.845 1.655 0.155 0.655 -0.845 -1.345 2.155 3.155 1.655 -2.345 -1.345 -2.845 3.655 3.655 -2.345 -2.845 -3.845 -3.845 -3.845 -4.345 -4.345 0.0473 0.7376 0.7627 0.0724 -1.4276 -0.7373 1.5473 2.2376 0.0473 0.7376 0.7627 0.0724 -0.7373 -1.4276 -1.035 2.6919 2.465 1.6181 2.845 -1.035 -2.655 -2.9527 -2.2624 3.0724 3.7627 3.7627 3.0724 -2.655 -2.2624 -2.9527 -4.155 -3.37 -3.37 -4.155 -4.965 -4.965 4.965 4.965 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D208000000002000000808010000080110120001000240000580000B00038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [2-hydroxy-1-(hydroxymethyl)ethyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid 1,3-dihydroxypropan-2-yl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-bis(oxidanyl)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid (2-hydroxy-1-methylol-ethyl) ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RCRCTBLIHCHWDZ-DOFZRALJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 378.27701 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C23H38O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 378.54542 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 66.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 378.27701 27 0 0 0 4 4 0 0 1 1