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CHEBI:29141 - 2-methyl-1-hydroxybutylthiamine diphosphate

ChEBI IDCHEBI:29141
ChEBI Name2-methyl-1-hydroxybutylthiamine diphosphate
Stars
Last Modified12 October 2011
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC17H29N4O7P2S
Net Charge+1
Average Mass495.455
Monoisotopic Mass495.12267
SMILESCCC(C)C(O)c1sc(CCP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N
InChIInChI=1S/C17H28N4O7P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(31-17)6-7-29(23,24)28-30(25,26)27/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1
InChIKeyMOEKSHHMFNQKPI-UHFFFAOYSA-O
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
2-methyl-1-hydroxybutylthiamine diphosphate (CHEBI:29141) is a 1,3-thiazolium cation (CHEBI:63048)
2-methyl-1-hydroxybutylthiamine diphosphate (CHEBI:29141) is a thiamine phosphate (CHEBI:26945)
Incoming Relation(s)
[(2S)-2-methyl-1-hydroxybutyl]thiamine diphosphate (CHEBI:45853) is a 2-methyl-1-hydroxybutylthiamine diphosphate (CHEBI:29141)
IUPAC Name 
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium
Synonyms  Source
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylbutyl)-4-methyl-1,3-thiazol-3-iumChEBI
2-methyl-1-hydroxybutyl-thiamine diphosphateChEBI
2-methyl-1-hydroxybutyl-thiamine pyrophosphateChEBI
1-hydroxy-2-methylbutyl-thiamine diphosphateChEBI
1-hydroxy-2-methylbutyl-thiamine pyrophosphateChEBI