CHEBI:45931 - thiamine(1+) diphosphate(1−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name thiamine(1+) diphosphate(1−)
ChEBI ID CHEBI:45931
ChEBI ASCII Name thiamine(1+) diphosphate(1-)
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:45930, CHEBI:49939, CHEBI:15229
Supplier Information
Download Molfile XML SDF
Formula C12H18N4O7P2S
Net Charge 0
Average Mass 424.30760
Monoisotopic Mass 424.037
InChI InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)
InChIKey AYEKOFBPNLCAJY-UHFFFAOYSA-N
SMILES Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1
Metabolite of Species Details
Saccharomyces cerevisiae (NCBI:txid4932) Source: yeast.sf.net See: PubMed
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): Saccharomyces cerevisiae metabolite
Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing thiamine(1+) diphosphate(1−) (CHEBI:45931) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
thiamine(1+) diphosphate(1−) (CHEBI:45931) has role human metabolite (CHEBI:77746)
thiamine(1+) diphosphate(1−) (CHEBI:45931) is a thiamine phosphate (CHEBI:26945)
thiamine(1+) diphosphate(1−) (CHEBI:45931) is conjugate base of thiamine(1+) diphosphate (CHEBI:9532)
Incoming thiamine(1+) diphosphate (CHEBI:9532) is conjugate acid of thiamine(1+) diphosphate(1−) (CHEBI:45931)
IUPAC Name
2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl dihydrogen diphosphate
Synonyms Sources
THIAMIN DIPHOSPHATE PDBeChem
thiamin pyrophosphate ChemIDplus
THIAMINE DIPHOSPHATE PDBeChem
thiamine pyrophosphate ChemIDplus
Manual Xrefs Databases
TDP PDBeChem
TPP PDBeChem
View more database links
Registry Numbers Types Sources
136-09-4 CAS Registry Number ChemIDplus
4168438 Beilstein Registry Number Beilstein
Last Modified
21 January 2016