1.0 2020-02-10 19:47:40 UTC 2020-06-04 18:57:32 UTC BMDB0063720 BMDB63720 Suberylcarnitine C15H28NO6 318.389 318.191114046 [(2R)-3-carboxy-2-[(7-carboxyheptanoyl)oxy]propyl]trimethylazanium [(2R)-3-carboxy-2-[(7-carboxyheptanoyl)oxy]propyl]trimethylazanium [H][C@@](CC(O)=O)(C[N+](C)(C)C)OC(=O)CCCCCCC(O)=O InChI=1S/C15H27NO6/c1-16(2,3)11-12(10-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h12H,4-11H2,1-3H3,(H-,17,18,19,20)/p+1/t12-/m1/s1 YVWVEIPYMGBQPE-GFCCVEGCSA-O belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives Amines Carbonyl compounds Carboxylic acid esters Carboxylic acids Fatty acid esters Hydrocarbon derivatives Organic cations Organic oxides Tetraalkylammonium salts Aliphatic acyclic compound Amine Carbonyl group Carboxylic acid Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Quaternary ammonium salt Tetraalkylammonium salt Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp -1.09 ALOGPS logs -4.05 ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 3.94 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac [(2R)-3-carboxy-2-[(7-carboxyheptanoyl)oxy]propyl]trimethylazanium ChemAxon average_mass 318.389 ChemAxon mono_mass 318.191114046 ChemAxon smiles [H][C@@](CC(O)=O)(C[N+](C)(C)C)OC(=O)CCCCCCC(O)=O ChemAxon formula C15H28NO6 ChemAxon inchi InChI=1S/C15H27NO6/c1-16(2,3)11-12(10-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h12H,4-11H2,1-3H3,(H-,17,18,19,20)/p+1/t12-/m1/s1 ChemAxon inchikey YVWVEIPYMGBQPE-GFCCVEGCSA-O ChemAxon polar_surface_area 100.9 ChemAxon refractivity 91.1 ChemAxon polarizability 34.97 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 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 1292989 Specdb::MsMs 1292990 Specdb::MsMs 1292991 Blood 0.006 +/- 0.011 uM Detected by ESI-MS/MS in male Charolais x German Holstein Widmann P, Reverter A, Weikard R, Suhre K, Hammon HM, Albrecht E, Kuehn C: Systems biology analysis merging phenotype, metabolomic and genomic data identifies Non-SMC Condensin I Complex, Subunit G (NCAPG) and cellular maintenance processes as major contributors to genetic variability in bovine feed efficiency. PLoS One. 2015 Apr 15;10(4):e0124574. doi: 10.1371/journal.pone.0124574. eCollection 2015. 25875852 71752224