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

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ChEBI Name thiamine(1+) diphosphate(1−)
ChEBI ASCII Name thiamine(1+) diphosphate(1-)
Definition An ammonium betaine that is the conjugate base of thiamine(1+) diphosphate arising from the deprotonation of one of the hydroxy groups of the terminal phosphate group.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:45930, CHEBI:49939, CHEBI:15229
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Formula C12H18N4O7P2S
Net Charge 0
Average Mass 424.300
Monoisotopic Mass 424.03714
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)
SMILES CC1=C(CCOP(O)(=O)OP(O)([O-])=O)SC=[N+]1CC1=C(N)N=C(C)N=C1
Metabolite of Species Details
Saccharomyces cerevisiae (NCBI:txid4932) Source: 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).
water-soluble vitamin (role)
Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine.
(via B vitamin )
Application(s): nutraceutical
A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance.
(via B vitamin )
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 ammonium betaine (CHEBI:35284)
thiamine(1+) diphosphate(1−) (CHEBI:45931) is a thiamine phosphate (CHEBI:26945)
thiamine(1+) diphosphate(1−) (CHEBI:45931) is a vitamin B1 (CHEBI:26948)
thiamine(1+) diphosphate(1−) (CHEBI:45931) is conjugate acid of thiamine(1+) diphosphate(3−) (CHEBI:58937)
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)
thiamine(1+) diphosphate(3−) (CHEBI:58937) is conjugate base of thiamine(1+) diphosphate(1−) (CHEBI:45931)
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 ChEBI
thiamine pyrophosphate ChemIDplus
Manual Xref Database
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Registry Numbers Types Sources
136-09-4 CAS Registry Number ChemIDplus
4168438 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
30837347 PubMed citation Europe PMC
31277705 PubMed citation Europe PMC
33635634 PubMed citation Europe PMC
33759569 PubMed citation Europe PMC
33863818 PubMed citation Europe PMC
34161071 PubMed citation Europe PMC
Last Modified
19 July 2021