56927873 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 8 8 8 8 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 3 -1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 16 50 19 51 20 20 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 19 44 45 20 46 47 48 49 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 1 14 18 43 3 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 14.6613 2.5369 17.2594 16.3933 9.4651 10.3312 8.5991 11.1972 7.7331 12.0632 6.8671 12.9292 6.001 13.7953 5.135 14.6613 4.269 15.5273 3.403 16.3933 9.0666 9.8637 10.7297 9.9326 8.9976 8.2006 10.7987 11.5957 7.3346 8.1316 12.4617 11.6647 7.2656 6.4685 12.5307 13.3278 5.6025 6.3996 14.1938 13.3967 5.5335 4.7365 14.1244 3.8705 4.6675 15.9258 15.1288 3.8015 3.0044 14.1244 2 -0.595 0.405 0.905 -0.595 0.405 0.905 0.905 0.405 0.405 0.905 0.905 0.405 0.405 0.905 0.905 0.405 0.405 0.905 0.905 0.405 -0.0699 -0.0699 1.38 1.38 1.38 1.38 -0.0699 -0.0699 -0.0699 -0.0699 1.38 1.38 1.38 1.38 -0.0699 -0.0699 -0.0699 -0.0699 1.38 1.38 1.38 1.38 0.095 -0.0699 -0.0699 1.38 1.38 1.38 1.38 -0.905 0.715 3 16 1 -1 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 213 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A0800200080000020008000090080000000000000000000100000000101600000000400005200000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,16-dihydroxyhexadecanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,16-dihydroxyhexadecanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,16-dihydroxyhexadecanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,16-dihydroxyhexadecanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,16-bis(oxidanyl)hexadecanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,16-dihydroxypalmitate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H32O4/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15(18)14-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZGYXOTYZKRXDBF-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.22223447 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H31O4- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.41 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CCCCCCC(CC(=O)[O-])O)CCCCCCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CCCCCCC(CC(=O)[O-])O)CCCCCCO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.22223447 20 1 0 1 0 0 0 0 1 -1