2.0 2015-09-08 17:48:31 -0600 2015-09-08 17:48:31 -0600 ECMDB24024 M2MDB006141 L-Palmitoylcarnitine C23H45NO4 399.6077 399.334858933 (3R)-3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate palmitoylcarnitine CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 XOMRRQXKHMYMOC-OAQYLSRUSA-N logp 1.77 ALOGPS logs -7.58 ALOGPS solubility 1.20e-05 g/l ALOGPS logp 2.03 ChemAxon pka_strongest_acidic 4.22 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (3R)-3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 399.6077 ChemAxon mono_mass 399.334858933 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C ChemAxon formula C23H45NO4 ChemAxon inchi InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 ChemAxon inchikey XOMRRQXKHMYMOC-OAQYLSRUSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 137.08 ChemAxon polarizability 50.35 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 3336 Specdb::CMs 131920 Specdb::CMs 139654 Specdb::CMs 1055060 Specdb::CMs 1055062 Specdb::NmrOneD 1221 Specdb::NmrOneD 269658 Specdb::NmrOneD 269659 Specdb::NmrOneD 269660 Specdb::NmrOneD 269661 Specdb::NmrOneD 269662 Specdb::NmrOneD 269663 Specdb::NmrOneD 269664 Specdb::NmrOneD 269665 Specdb::NmrOneD 269666 Specdb::NmrOneD 269667 Specdb::NmrOneD 269668 Specdb::NmrOneD 269669 Specdb::NmrOneD 269670 Specdb::NmrOneD 269671 Specdb::NmrOneD 269672 Specdb::NmrOneD 269673 Specdb::NmrOneD 269674 Specdb::NmrOneD 269675 Specdb::NmrOneD 269676 Specdb::NmrOneD 269677 Specdb::MsMs 364 Specdb::MsMs 365 Specdb::MsMs 366 Specdb::MsMs 439588 Specdb::MsMs 439589 Specdb::MsMs 449652 Specdb::MsMs 449653 Specdb::MsMs 449654 Specdb::MsMs 449655 Specdb::MsMs 2915558 Specdb::MsMs 2915559 Specdb::MsMs 2915560 Specdb::NmrTwoD 1217 Palmityl-CoA + L-Carnitine <> L-Palmitoylcarnitine + Coenzyme A PW_R002466