1.0 2016-09-30 23:21:28 UTC 2020-04-22 15:17:15 UTC BMDB0006319 BMDB06319 Alpha-linolenyl carnitine a-Linolenyl carnitine Α-linolenyl carnitine 3-[(9Z,12Z,15Z)-Octadeca-9,12,15-trien-1-yloxy]-4-(trimethylazaniumyl)butanoic acid C25H45NO3 407.639 407.339944313 3-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-yloxy]-4-(trimethylazaniumyl)butanoate α-linolenyl carnitine [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCCOC(CC([O-])=O)C[N+](C)(C)C InChI=1S/C25H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4/h6-7,9-10,12-13,24H,5,8,11,14-23H2,1-4H3/b7-6-,10-9-,13-12- HGONUWXWPCQLTC-QNEBEIHSSA-N Solid logp 2.96 ALOGPS logs -7.66 ALOGPS logp 2.22 ChemAxon pka_strongest_acidic 4.46 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 3-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-yloxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 407.639 ChemAxon mono_mass 407.339944313 ChemAxon smiles [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCCOC(CC([O-])=O)C[N+](C)(C)C ChemAxon formula C25H45NO3 ChemAxon inchi InChI=1S/C25H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4/h6-7,9-10,12-13,24H,5,8,11,14-23H2,1-4H3/b7-6-,10-9-,13-12- ChemAxon inchikey HGONUWXWPCQLTC-QNEBEIHSSA-N ChemAxon polar_surface_area 49.36 ChemAxon refractivity 149.87 ChemAxon polarizability 50.54 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1317820 Specdb::MsMs 1317821 Specdb::MsMs 1317822 Specdb::MsMs 1432279 Specdb::MsMs 1432280 Specdb::MsMs 1432281