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CHEBI:18290 - thiamine(1+) diphosphate chloride

ChEBI IDCHEBI:18290
ChEBI Namethiamine(1+) diphosphate chloride
Stars
DefinitionAn organic chloride salt of thiamine(1+) diphosphate.
Secondary ChEBI IDsCHEBI:26943, CHEBI:31427
Last Modified19 July 2021
DownloadsMolfile
FormulaC12H19N4O7P2S.Cl
Net Charge0
Average Mass460.773
Monoisotopic Mass460.01382
SMILESCc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.[Cl-]
InChIInChI=1S/C12H18N4O7P2S.ClH/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);1H
InChIKeyYXVCLPJQTZXJLH-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+) diphosphate chloride (CHEBI:18290) has part thiamine(1+) diphosphate (CHEBI:9532)
thiamine(1+) diphosphate chloride (CHEBI:18290) is a organic chloride salt (CHEBI:36094)
thiamine(1+) diphosphate chloride (CHEBI:18290) is a vitamin B1 (CHEBI:26948)
IUPAC Name 
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium chloride
INNs  Source
cocarboxylaseChemIDplus
cocarboxylaseChemIDplus
cocarboxilasaChemIDplus
cocarboxylasumChemIDplus
Synonyms  Source
Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride, P,P'-dioxideChemIDplus
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium chlorideIUBMB
thiamine pyrophosphateChemIDplus
CoenzymateKEGG DRUG
thiamine diphosphate chlorideChEBI
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium chlorideIUPAC
Manual XrefsDatabases
D01225KEGG DRUG
DBSALT002497DrugBank
8715ChemSpider
Registry NumbersSources
Reaxys:3875902Reaxys
CAS:154-87-0ChemIDplus
Citations