1.0 2020-04-03 15:28:12 UTC 2020-04-03 15:28:13 UTC FDB098089 Acetyl-D-carnitine C9H17NO4 203.238 203.115758031 (3S)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate acetylcarnitine [H][C@](CC([O-])=O)(C[N+](C)(C)C)OC(C)=O InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1 RDHQFKQIGNGIED-QMMMGPOBSA-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. Acyl carnitines Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Amines Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Acyl-carnitine Aliphatic acyclic compound Amine Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Tetraalkylammonium salt O-acetylcarnitine O-acyl-D-carnitine logp -2.39 ALOGPS logs -2.86 ALOGPS solubility 3.55e-01 g/l ALOGPS logp -4.4 ChemAxon pka_strongest_acidic 4.09 ChemAxon pka_strongest_basic -7 ChemAxon iupac (3S)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 203.238 ChemAxon mono_mass 203.115758031 ChemAxon smiles [H][C@](CC([O-])=O)(C[N+](C)(C)C)OC(C)=O ChemAxon formula C9H17NO4 ChemAxon inchi InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1 ChemAxon inchikey RDHQFKQIGNGIED-QMMMGPOBSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 72.64 ChemAxon polarizability 20.88 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 136286 Specdb::CMs 144020 Specdb::MsMs 2254085 Specdb::MsMs 2254431 Specdb::MsMs 2256130 Specdb::MsMs 3082755 Specdb::MsMs 3082756 Specdb::MsMs 3082757 Specdb::NmrOneD 77032 Specdb::NmrOneD 77033 Specdb::NmrOneD 77034 Specdb::NmrOneD 77035 Specdb::NmrOneD 77036 Specdb::NmrOneD 77037 Specdb::NmrOneD 77038 Specdb::NmrOneD 77039 Specdb::NmrOneD 77040 Specdb::NmrOneD 77041 Specdb::NmrOneD 77042 Specdb::NmrOneD 77043 Specdb::NmrOneD 77044 Specdb::NmrOneD 77045 Specdb::NmrOneD 77046 Specdb::NmrOneD 77047 Specdb::NmrOneD 77048 Specdb::NmrOneD 77049 Specdb::NmrOneD 77050 Specdb::NmrOneD 77051 Milk (Cow) Type 2 specific 38.5 41.0 37.0 uM