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

ChEBI > Main

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-)

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

Supplier Information

Download	Molfile XML SDF

more structures >>

Formula

C12H18N4O7P2S

Net Charge

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)

InChIKey

AYEKOFBPNLCAJY-UHFFFAOYSA-N

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: 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). 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 )

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)

IUPAC Name

2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl dihydrogen diphosphate

Last Modified

19 July 2021