2.0 2012-08-09 09:25:04 -0600 2015-06-03 17:21:35 -0600 ECMDB21475 M2MDB001870 1-Octadecanoyl-rac-glycerol 1-octadecanoyl-rac-glycerol is a member of the chemical class known as Monoacylglycerols. These are glycerides consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. (inferred from compound structure) Not Available C21H42O4 358.5558 358.308309832 (2S)-2,3-dihydroxypropyl octadecanoate (2S)-2,3-dihydroxypropyl octadecanoate [H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1 VBICKXHEKHSIBG-FQEVSTJZSA-N Membrane logp 6.73 ALOGPS logs -5.52 ALOGPS solubility 1.08e-03 g/l ALOGPS logp 5.97 ChemAxon pka_strongest_acidic 13.62 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-2,3-dihydroxypropyl octadecanoate ChemAxon average_mass 358.5558 ChemAxon mono_mass 358.308309832 ChemAxon smiles [H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C21H42O4 ChemAxon inchi InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1 ChemAxon inchikey VBICKXHEKHSIBG-FQEVSTJZSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 103.31 ChemAxon polarizability 46.48 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 39555 Specdb::CMs 162078 Specdb::NmrOneD 255548 Specdb::NmrOneD 255549 Specdb::NmrOneD 255550 Specdb::NmrOneD 255551 Specdb::NmrOneD 255552 Specdb::NmrOneD 255553 Specdb::NmrOneD 255554 Specdb::NmrOneD 255555 Specdb::NmrOneD 255556 Specdb::NmrOneD 255557 Specdb::NmrOneD 255558 Specdb::NmrOneD 255559 Specdb::NmrOneD 255560 Specdb::NmrOneD 255561 Specdb::NmrOneD 255562 Specdb::NmrOneD 255563 Specdb::NmrOneD 255564 Specdb::NmrOneD 255565 Specdb::NmrOneD 255566 Specdb::NmrOneD 255567 Specdb::MsMs 563602 Specdb::MsMs 563603 Specdb::MsMs 563604 Specdb::MsMs 1464068 Specdb::MsMs 1464069 Specdb::MsMs 1464070 Specdb::MsMs 2645769 Specdb::MsMs 2645770 Specdb::MsMs 2645771 Specdb::MsMs 2720268 Specdb::MsMs 2720269 Specdb::MsMs 2720270 Specdb::MsMs 2957892 Specdb::MsMs 2957893 Specdb::MsMs 2957894 Specdb::MsMs 3093766 Specdb::MsMs 3093767 Specdb::MsMs 3093768 15560610 10381543 van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. 17765195 Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A