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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-(1-hydroxyethyl)thiamine diphosphate
ChEBI ID CHEBI:978
Definition A thiamine phosphate having a 1-hydroxyethyl substituent at the 2-position on the thiazolium ring and an O-diphosphate moiety.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C14H23N4O8P2S
Net Charge +1
Average Mass 469.36700
Monoisotopic Mass 469.07064
InChI InChI=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
InChIKey RRUVJGASJONMDY-UHFFFAOYSA-O
SMILES CC(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
2-(alpha-Hydroxyethyl)thiamine diphosphate KEGG COMPOUND
2-Hydroxyethyl-ThPP KEGG COMPOUND
Manual Xref Database
C05125 KEGG COMPOUND
View more database links
Last Modified
12 October 2011