Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:45:40 UTC
Update Date2024-04-30 20:40:02 UTC
Metabolite IDMMDBc0049892
Metabolite Identification
Common Name3-Methyl-1-hydroxybutyl-TPP
Description3-Methyl-1-hydroxybutyl-ThPP belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group. 3-Methyl-1-hydroxybutyl-ThPP exists in all living organisms, ranging from bacteria to humans. In humans, 3-methyl-1-hydroxybutyl-THPP is involved in the metabolic disorder called the 2-methyl-3-hydroxybutyryl-coa dehydrogenase deficiency pathway. 3-Methyl-1-hydroxybutyl-ThPP has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-methyl-1-hydroxybutyl-THPP a potential biomarker for the consumption of these foods. 3-Methyl-1-hydroxybutyl-ThPP is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 3-Methyl-1-hydroxybutyl-ThPP.
Structure
Synonyms
ValueSource
3-Methyl-1-hydroxybutyl-TPPKegg
Molecular FormulaC17H29N4O8P2S
Average Mass511.447
Monoisotopic Mass511.118132638
IUPAC Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxy-3-methylbutyl)-4-methyl-1,3-thiazol-3-ium
Traditional Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxy-3-methylbutyl)-4-methyl-1,3-thiazol-3-ium
CAS Registry NumberNot Available
SMILES
CC(C)CC(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1
InChI Identifier
InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1
InChI KeyOZAWOYZVNPQFFO-UHFFFAOYSA-O