1.0 2011-09-21 00:25:43 UTC 2015-07-21 06:57:33 UTC FDB023172 Pantetheine Pantetheine is the mercaptoethyl conjugated amide analogue of pantothenic acid (Vitamin B5). The dimer of this compound, pantethine is more commonly known, and is considered to be a more potent form of vitamin B5 than pantothenic acid. Pantetheine is an intermediate in the production of Coenzyme A by the body. An intermediate in the pathway of coenzyme A formation in mammalian liver and some microorganisms. [HMDB] (R)-Pantetheine D-Pantetheine Lactobacillus bulgaricus factor LBF pantotheine C11H22N2O4S 278.368 278.130027892 2,4-dihydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide pantetheine 496-65-1 CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17) ZNXZGRMVNNHPCA-UHFFFAOYSA-N belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta amino acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Alkylthiols Carbonyl compounds Hydrocarbon derivatives Monosaccharides N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Primary alcohols Secondary alcohols Secondary carboxylic acid amides Alcohol Aliphatic acyclic compound Alkylthiol Beta amino acid or derivatives Carbonyl group Carboxamide group Fatty acyl Fatty amide Hydrocarbon derivative Monosaccharide N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary alcohol Secondary alcohol Secondary carboxylic acid amide a small molecule Solid logp -0.10 ALOGPS logs -2.83 ALOGPS solubility 4.08e-01 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 10.07 ChemAxon pka_strongest_basic -1.5 ChemAxon iupac 2,4-dihydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide ChemAxon average_mass 278.368 ChemAxon mono_mass 278.130027892 ChemAxon smiles CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS ChemAxon formula C11H22N2O4S ChemAxon inchi InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17) ChemAxon inchikey ZNXZGRMVNNHPCA-UHFFFAOYSA-N ChemAxon polar_surface_area 98.66 ChemAxon refractivity 70.7 ChemAxon polarizability 29.33 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Pantothenate and CoA Biosynthesis SMP00027 map00770 Specdb::NmrOneD 21842 Specdb::NmrOneD 21843 Specdb::NmrOneD 21844 Specdb::NmrOneD 21845 Specdb::NmrOneD 21846 Specdb::NmrOneD 21847 Specdb::NmrOneD 21848 Specdb::NmrOneD 21849 Specdb::NmrOneD 21850 Specdb::NmrOneD 21851 Specdb::NmrOneD 21852 Specdb::NmrOneD 21853 Specdb::NmrOneD 21854 Specdb::NmrOneD 21855 Specdb::NmrOneD 21856 Specdb::NmrOneD 21857 Specdb::NmrOneD 21858 Specdb::NmrOneD 21859 Specdb::NmrOneD 21860 Specdb::NmrOneD 21861 Specdb::MsMs 23357 Specdb::MsMs 23358 Specdb::MsMs 23359 Specdb::MsMs 30155 Specdb::MsMs 30156 Specdb::MsMs 30157 Specdb::MsMs 2381456 Specdb::MsMs 2381457 Specdb::MsMs 2381458 Specdb::MsMs 2580783 Specdb::MsMs 2580784 Specdb::MsMs 2580785 Specdb::CMs 11040 Specdb::CMs 38599 Specdb::CMs 152039 HMDB03426 16753 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 Pantetheinase O95497 VNN1 Pantothenate kinase 1 Q8TE04 PANK1 Pantothenate kinase 3 Q9H999 PANK3 Pantothenate kinase 4 Q9NVE7 PANK4