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CHEBI:37574 - thiamine(1+) monophosphate(1−)

ChEBI IDCHEBI:37574
ChEBI Namethiamine(1+) monophosphate(1−)
Stars
ASCII Namethiamine(1+) monophosphate(1-)
DefinitionAn ammonium betaine that is the conjugate base of thiamine(1+) monophosphate arising from the deprotonation of one of the phosphate hydroxy groups.
Secondary ChEBI IDsCHEBI:15230, CHEBI:15231, CHEBI:46189
Last Modified19 July 2021
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC12H17N4O4PS
Net Charge0
Average Mass344.333
Monoisotopic Mass344.07081
SMILESCc1ncc(C[n+]2csc(CCOP(=O)([O-])O)c2C)c(N)n1
InChIInChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)
InChIKeyHZSAJDVWZRBGIF-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
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.
Application:
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.
ChEBI Ontology
Outgoing Relation(s)
thiamine(1+) monophosphate(1−) (CHEBI:37574) is a ammonium betaine (CHEBI:35284)
thiamine(1+) monophosphate(1−) (CHEBI:37574) is a thiamine phosphate (CHEBI:26945)
thiamine(1+) monophosphate(1−) (CHEBI:37574) is a vitamin B1 (CHEBI:26948)
thiamine(1+) monophosphate(1−) (CHEBI:37574) is conjugate acid of thiamine(1+) monophosphate(2−) (CHEBI:37575)
thiamine(1+) monophosphate(1−) (CHEBI:37574) is conjugate base of thiamine(1+) monophosphate (CHEBI:9533)
Incoming Relation(s)
thiamine(1+) monophosphate (CHEBI:9533) is conjugate acid of thiamine(1+) monophosphate(1−) (CHEBI:37574)
thiamine(1+) monophosphate(2−) (CHEBI:37575) is conjugate base of thiamine(1+) monophosphate(1−) (CHEBI:37574)
IUPAC Name 
2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl hydrogen phosphate
Synonyms  Source
3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium inner saltChEBI
THIAMIN PHOSPHATEPDBeChem
Registry NumbersSources
Gmelin:1056035Gmelin
Beilstein:3917125Beilstein
CAS:495-23-8ChEBI