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CHEBI:29144 - 4-carboxy-1-hydroxybutylthiamine diphosphate

ChEBI IDCHEBI:29144
ChEBI Name4-carboxy-1-hydroxybutylthiamine diphosphate
Stars
Last Modified12 October 2011
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC17H27N4O9P2S
Net Charge+1
Average Mass525.437
Monoisotopic Mass525.09685
SMILESCc1ncc(C[n+]2c(C(O)CCCC(=O)O)sc(CCP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIInChI=1S/C17H26N4O9P2S/c1-10-14(6-7-31(25,26)30-32(27,28)29)33-17(13(22)4-3-5-15(23)24)21(10)9-12-8-19-11(2)20-16(12)18/h8,13,22H,3-7,9H2,1-2H3,(H5-,18,19,20,23,24,25,26,27,28,29)/p+1
InChIKeyRMJMACNCPLOAAZ-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)
4-carboxy-1-hydroxybutylthiamine diphosphate (CHEBI:29144) is a 1,3-thiazolium cation (CHEBI:63048)
4-carboxy-1-hydroxybutylthiamine diphosphate (CHEBI:29144) is a thiamine phosphate (CHEBI:26945)
IUPAC Name 
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-carboxy-1-hydroxybutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium
Synonyms  Source
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-carboxy-1-hydroxybutyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazoliumChEBI
4-carboxy-1-hydroxybutyl-thiamine diphosphateChEBI
4-carboxy-1-hydroxybutyl-thiamine pyrophosphateChEBI