1.0 2016-09-30 23:26:31 UTC 2020-04-22 15:18:45 UTC BMDB0006832 BMDB06832 S-Glutaryldihydrolipoamide S-Glutaryldihydrolipoamide-e S-Glutaryldihydrolipoamide C13H23NO4S2 321.456 321.106849609 5-[(7-carbamoyl-3-sulfanylheptyl)sulfanyl]-5-oxopentanoic acid S(8)-glutaryldihydrolipoamide NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O InChI=1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17) PWTIHZUSTBSVGF-UHFFFAOYSA-N belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Thia fatty acids Alkylthiols Carbonyl compounds Carbothioic S-esters Carboxylic acids Fatty acyl thioesters Fatty amides Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Primary carboxylic acid amides Sulfenyl compounds Thioesters Aliphatic acyclic compound Alkylthiol Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid Carboxylic acid derivative Fatty acyl thioester Fatty amide Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary carboxylic acid amide Sulfenyl compound Thia fatty acid Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aliphatic acyclic compounds S-substituted dihydrolipoamide Solid logp 2.36 ALOGPS logs -3.87 ALOGPS logp 1.51 ChemAxon pka_strongest_acidic 4.14 ChemAxon pka_strongest_basic -0.58 ChemAxon iupac 5-[(7-carbamoyl-3-sulfanylheptyl)sulfanyl]-5-oxopentanoic acid ChemAxon average_mass 321.456 ChemAxon mono_mass 321.106849609 ChemAxon smiles NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O ChemAxon formula C13H23NO4S2 ChemAxon inchi InChI=1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17) ChemAxon inchikey PWTIHZUSTBSVGF-UHFFFAOYSA-N ChemAxon polar_surface_area 97.46 ChemAxon refractivity 82.72 ChemAxon polarizability 35.27 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 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::CMs 14401 Specdb::CMs 39107 Specdb::CMs 170846 Specdb::MsMs 297784 Specdb::MsMs 297785 Specdb::MsMs 297786 Specdb::MsMs 339400 Specdb::MsMs 339401 Specdb::MsMs 339402 Specdb::MsMs 2825713 Specdb::MsMs 2825714 Specdb::MsMs 2825715 Specdb::MsMs 2856795 Specdb::MsMs 2856796 Specdb::MsMs 2856797 FDB024108 10128178 C06157 11953879 28391