1.0 2016-09-30 23:22:03 UTC 2020-04-22 15:17:27 UTC BMDB0006455 BMDB06455 Arachidonyl carnitine C31H54NO4 504.775 504.404735643 [(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-tetracosa-5,8,11,14-tetraenoyloxy]propyl]trimethylazanium C20:4(n-6) carnitine [H]\C(CCCCCCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=O)O[C@]([H])(CC(O)=O)C[N+](C)(C)C InChI=1S/C31H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h13-14,16-17,19-20,22-23,29H,5-12,15,18,21,24-28H2,1-4H3/p+1/b14-13-,17-16-,20-19-,23-22-/t29-/m1/s1 HIVCWXCOIPSVAX-GPXCBCKXSA-O Solid logp 3.47 ALOGPS logs -7.62 ALOGPS logp 4.14 ChemAxon pka_strongest_acidic 4.24 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac [(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-tetracosa-5,8,11,14-tetraenoyloxy]propyl]trimethylazanium ChemAxon average_mass 504.775 ChemAxon mono_mass 504.404735643 ChemAxon smiles [H]\C(CCCCCCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=O)O[C@]([H])(CC(O)=O)C[N+](C)(C)C ChemAxon formula C31H54NO4 ChemAxon inchi InChI=1S/C31H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h13-14,16-17,19-20,22-23,29H,5-12,15,18,21,24-28H2,1-4H3/p+1/b14-13-,17-16-,20-19-,23-22-/t29-/m1/s1 ChemAxon inchikey HIVCWXCOIPSVAX-GPXCBCKXSA-O ChemAxon polar_surface_area 63.6 ChemAxon refractivity 167.51 ChemAxon polarizability 62.34 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1291489 Specdb::MsMs 1291490 Specdb::MsMs 1291491