1.0 2016-09-30 23:05:27 UTC 2020-04-22 15:12:33 UTC BMDB0003581 BMDB03581 Dethiobiotin (+)-Dethiobiotin (4R,5S)-5-Methyl-2-oxo-4-imidazolidinehexanoic acid (4R-cis)-5-Methyl-2-oxo-4-imidazolidinehexanoic acid D-Dethiobiotin Desthiobiotin (4R,5S)-5-Methyl-2-oxo-4-imidazolidinehexanoate (4R-cis)-5-Methyl-2-oxo-4-imidazolidinehexanoate Desthiobiotin, (4R-cis)-isomer Desthiobiotin, (cis)-(+-)-isomer 4-Methyl-5-(omega-carboxyamyl)imidazolidone-2 4-Methyl-5-(ω-carboxyamyl)imidazolidone-2 5-Methyl-2-oxo-4-imidazolidinecaproic acid Dethiobiotin epsilon-(4-Methyl-5-imidazolidone-2)caproic acid ε-(4-Methyl-5-imidazolidone-2)caproic acid C10H18N2O3 214.2615 214.131742452 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid (4R,5S)-dethiobiotin 533-48-2 [H][C@@]1(C)NC(=O)N[C@]1([H])CCCCCC(O)=O InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 AUTOLBMXDDTRRT-JGVFFNPUSA-N belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids Amino fatty acids Azacyclic compounds Carbonyl compounds Carboxylic acids Heterocyclic fatty acids Hydrocarbon derivatives Imidazolidinones Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Ureas Aliphatic heteromonocyclic compound Amino fatty acid Azacycle Carbonic acid derivative Carbonyl group Carboxylic acid Carboxylic acid derivative Heterocyclic fatty acid Hydrocarbon derivative Imidazolidine Imidazolidinone Medium-chain fatty acid Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Urea Aliphatic heteromonocyclic compounds dethiobiotin Solid melting_point 157 °C logp 0.72 ALOGPS logs -2.23 ALOGPS logp 0.73 ChemAxon pka_strongest_acidic 4.63 ChemAxon pka_strongest_basic -1.8 ChemAxon iupac 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid ChemAxon average_mass 214.2615 ChemAxon mono_mass 214.131742452 ChemAxon smiles [H][C@@]1(C)NC(=O)N[C@]1([H])CCCCCC(O)=O ChemAxon formula C10H18N2O3 ChemAxon inchi InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 ChemAxon inchikey AUTOLBMXDDTRRT-JGVFFNPUSA-N ChemAxon polar_surface_area 78.43 ChemAxon refractivity 54.4 ChemAxon polarizability 23.15 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 25019 Specdb::MsMs 25020 Specdb::MsMs 25021 Specdb::MsMs 31577 Specdb::MsMs 31578 Specdb::MsMs 31579 Specdb::MsMs 374815 Specdb::MsMs 446034 Specdb::MsMs 446035 Specdb::MsMs 446036 Specdb::MsMs 446037 Specdb::MsMs 447254 Specdb::MsMs 451501 Specdb::MsMs 2236383 Specdb::MsMs 2236981 Specdb::MsMs 2238550 Specdb::MsMs 2239047 Specdb::MsMs 2240511 Specdb::MsMs 2241176 Specdb::MsMs 2242576 Specdb::MsMs 2243285 Specdb::MsMs 2355789 Specdb::MsMs 2355790 Specdb::MsMs 2355791 Specdb::MsMs 2607264 Specdb::CMs 1886 Specdb::CMs 2351 Specdb::CMs 30510 Specdb::CMs 31470 Specdb::CMs 38635 Specdb::CMs 137197 Specdb::CMs 144931 Specdb::NmrOneD 4757 Specdb::NmrOneD 4758 Specdb::NmrOneD 315341 Specdb::NmrOneD 315342 Specdb::NmrOneD 315343 Specdb::NmrOneD 315344 Specdb::NmrOneD 315345 Specdb::NmrOneD 315346 Specdb::NmrOneD 315347 Specdb::NmrOneD 315348 Specdb::NmrOneD 315349 Specdb::NmrOneD 315350 Specdb::NmrOneD 315351 Specdb::NmrOneD 315352 Specdb::NmrOneD 315353 Specdb::NmrOneD 315354 Specdb::NmrOneD 315355 Specdb::NmrOneD 315356 Specdb::NmrOneD 315357 Specdb::NmrOneD 315358 Specdb::NmrOneD 315359 Specdb::NmrOneD 315360 FDB023201 C01909 DB03775 392787 445027 42280 DETHIOBIOTIN C00000757 3351 Kuzuhara, Hiroyoshi; Ohrui, Hiroshi; Emoto, Sakae. Syntheses with azido sugars. II. Conversion of D-glucose to (+)-dethiobiotin. Agricultural and Biological Chemistry (1971), 35(1), 8-17.