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

ChEBI IDCHEBI:58939
ChEBI Name2-(1-hydroxyethyl)thiamine diphosphate(2−)
Stars
ASCII Name2-(1-hydroxyethyl)thiamine diphosphate(2-)
DefinitionDianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate.
Last Modified28 June 2012
DownloadsMolfile
FormulaC14H20N4O8P2S
Net Charge-2
Average Mass466.349
Monoisotopic Mass466.04881
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-2
InChIKeyRRUVJGASJONMDY-UHFFFAOYSA-L
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
2-(1-hydroxyethyl)thiamine(1+) diphosphate(3−)ChEBI
2-(1-hydroxyethyl)thiamine diphosphate dianionChEBI
UniProt Name  Source
2-(1-hydroxyethyl)thiamine diphosphateUniProt
Registry NumbersSources
Gmelin:1660928Gmelin