CHEBI:58939 - 2-(1-hydroxyethyl)thiamine diphosphate(2−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-(1-hydroxyethyl)thiamine diphosphate(2−)
ChEBI ID CHEBI:58939
ChEBI ASCII Name 2-(1-hydroxyethyl)thiamine diphosphate(2-)
Definition Dianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C14H20N4O8P2S
Net Charge -2
Average Mass 466.34300
Monoisotopic Mass 466.04881
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-2
InChIKey RRUVJGASJONMDY-UHFFFAOYSA-L
SMILES CC(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N
ChEBI Ontology
Outgoing 2-(1-hydroxyethyl)thiamine diphosphate(2−) (CHEBI:58939) is a organophosphate oxoanion (CHEBI:58945)
2-(1-hydroxyethyl)thiamine diphosphate(2−) (CHEBI:58939) is conjugate base of 2-(1-hydroxyethyl)thiamine diphosphate (CHEBI:978)
Incoming 2-(1-hydroxyethyl)thiamine diphosphate (CHEBI:978) is conjugate acid of 2-(1-hydroxyethyl)thiamine diphosphate(2−) (CHEBI:58939)
IUPAC Name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphonatoethyl)-4-methyl-1,3-thiazol-3-ium
Synonyms Sources
2-(1-hydroxyethyl)thiamine diphosphate UniProt
2-(1-hydroxyethyl)thiamine diphosphate dianion ChEBI
2-(1-hydroxyethyl)thiamine(1+) diphosphate(3−) ChEBI
Registry Number Type Source
1660928 Gmelin Registry Number Gmelin
Last Modified
28 June 2012