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

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ChEBI Name 3-carboxy-1-hydroxypropylthiamine diphosphate
ChEBI ID CHEBI:1463
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C16H26N4O10P2S
Net Charge +1
Average Mass 527.40418
Monoisotopic Mass 527.07611
InChI InChI=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
InChIKey ZWUKRGPVMMTMAF-UHFFFAOYSA-O
SMILES Cc1ncc(C[n+]2c(C)c(CCOP(O)(=O)OP(O)(O)=O)sc2C(O)CCC(O)=O)c(N)n1
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): 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).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
2-(3-carboxy-1-hydroxypropyl)thiamine diphosphate ChEBI
3-Carboxy-1-hydroxypropyl-ThPP KEGG COMPOUND
Manual Xrefs Databases
C05381 KEGG COMPOUND
HMDB0006744 HMDB
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Last Modified
27 January 2016