1.0 2020-03-04 17:44:59 UTC 2020-04-22 16:10:19 UTC BMDB0066195 BMDB66195 PS(MonoMe(9,5)/MonoMe(11,5)) (2R)-3-Carboxy-2-[(3-hydroxy-1-oxohexyl)oxy]-N,N,N-trimethyl-1-propanaminium inner salt 3-Hydroxyhexanoyl-L-carnitine 3-Hydroxyhexanoylcarnitine Phosphatidylserine(9m5/11m5) Phosphatidylserine(monome(9,5)/monome(11,5)) PS(9M5/11M5) C46H78NO12P 868.099 867.526163954 2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid 2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid 1469900-93-3 CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1 InChI=1S/C46H78NO12P/c1-5-7-19-25-38-31-36(3)42(57-38)27-21-15-11-9-10-12-18-24-30-45(49)59-40(34-55-60(52,53)56-35-41(47)46(50)51)33-54-44(48)29-23-17-14-13-16-22-28-43-37(4)32-39(58-43)26-20-8-6-2/h31-32,40-41H,5-30,33-35,47H2,1-4H3,(H,50,51)(H,52,53) LOQBLYDGCBIZDR-UHFFFAOYSA-N belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines logp 3.99 ALOGPS logs -5.36 ALOGPS logp 10.26 ChemAxon pka_strongest_acidic 1.47 ChemAxon pka_strongest_basic 9.38 ChemAxon iupac 2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid ChemAxon average_mass 868.099 ChemAxon mono_mass 867.526163954 ChemAxon smiles CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1 ChemAxon formula C46H78NO12P ChemAxon inchi InChI=1S/C46H78NO12P/c1-5-7-19-25-38-31-36(3)42(57-38)27-21-15-11-9-10-12-18-24-30-45(49)59-40(34-55-60(52,53)56-35-41(47)46(50)51)33-54-44(48)29-23-17-14-13-16-22-28-43-37(4)32-39(58-43)26-20-8-6-2/h31-32,40-41H,5-30,33-35,47H2,1-4H3,(H,50,51)(H,52,53) ChemAxon inchikey LOQBLYDGCBIZDR-UHFFFAOYSA-N ChemAxon polar_surface_area 197.96 ChemAxon refractivity 233.14 ChemAxon polarizability 102.99 ChemAxon rotatable_bond_count 40 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2421444 Specdb::MsMs 2421445 Specdb::MsMs 2421446 Specdb::MsMs 2475230 Specdb::MsMs 2475231 Specdb::MsMs 2475232 Specdb::MsMs 2545027 Specdb::MsMs 2545028 Specdb::MsMs 2545029 Specdb::MsMs 2895978 Specdb::MsMs 2895979 Specdb::MsMs 2895980 68906023 131801513