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CHEBI:978 - 2-(1-hydroxyethyl)thiamine diphosphate

ChEBI IDCHEBI:978
ChEBI Name2-(1-hydroxyethyl)thiamine diphosphate
Stars
DefinitionA thiamine phosphate having a 1-hydroxyethyl substituent at the 2-position on the thiazolium ring and an O-diphosphate moiety.
Last Modified12 October 2011
DownloadsMolfile
FormulaC14H23N4O8P2S
Net Charge+1
Average Mass469.373
Monoisotopic Mass469.07063
SMILESCc1ncc(C[n+]2c(C(C)O)sc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIInChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1
InChIKeyRRUVJGASJONMDY-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-(1-hydroxyethyl)thiamine diphosphate (CHEBI:978) is a 1,3-thiazolium cation (CHEBI:63048)
2-(1-hydroxyethyl)thiamine diphosphate (CHEBI:978) is a thiamine phosphate (CHEBI:26945)
2-(1-hydroxyethyl)thiamine diphosphate (CHEBI:978) is conjugate acid of 2-(1-hydroxyethyl)thiamine diphosphate(2−) (CHEBI:58939)
Incoming Relation(s)
2-(1-hydroxyethyl)thiamine diphosphate(2−) (CHEBI:58939) is conjugate base of 2-(1-hydroxyethyl)thiamine diphosphate (CHEBI:978)
IUPAC Name 
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium
Synonyms  Source
2-(alpha-Hydroxyethyl)thiamine diphosphateKEGG COMPOUND
2-Hydroxyethyl-ThPPKEGG COMPOUND
Manual XrefsDatabases
C05125KEGG COMPOUND