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CHEBI:1463 - 3-carboxy-1-hydroxypropylthiamine diphosphate

ChEBI IDCHEBI:1463
ChEBI Name3-carboxy-1-hydroxypropylthiamine diphosphate
Stars
DefinitionA 1,3-thiazolium cation that is 1,3-thiazol-3-ium substituted by a methyl group at position 4, a (4-amino-2-methylpyrimidin-5-yl)methyl group at position 3, a 3-carboxy-1-hydroxypropyl at position 2 and a 2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl group at position 5.
Last Modified27 January 2016
DownloadsMolfile
FormulaC16H25N4O10P2S
Net Charge+1
Average Mass527.409
Monoisotopic Mass527.07611
SMILESCc1ncc(C[n+]2c(C(O)CCC(=O)O)sc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIInChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1
InChIKeyZWUKRGPVMMTMAF-UHFFFAOYSA-O
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
3-carboxy-1-hydroxypropylthiamine diphosphate (CHEBI:1463) has role human metabolite (CHEBI:77746)
3-carboxy-1-hydroxypropylthiamine diphosphate (CHEBI:1463) has role mouse metabolite (CHEBI:75771)
3-carboxy-1-hydroxypropylthiamine diphosphate (CHEBI:1463) is a 1,3-thiazolium cation (CHEBI:63048)
IUPAC Name 
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium
Synonyms  Source
3-Carboxy-1-hydroxypropyl-ThPPKEGG COMPOUND
2-(3-carboxy-1-hydroxypropyl)thiamine diphosphateChEBI
Manual XrefsDatabases
C05381KEGG COMPOUND
HMDB0006744HMDB