thiamine(1+) diphosphate chloride (CHEBI:18290)

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CHEBI:18290 - thiamine(1+) diphosphate chloride

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ChEBI ID	CHEBI:18290
ChEBI Name	thiamine(1+) diphosphate chloride
Stars
Definition	An organic chloride salt of thiamine(1+) diphosphate.
Secondary ChEBI IDs	CHEBI:26943, CHEBI:31427
Last Modified	19 July 2021
Downloads	Molfile

Formula	C12H19N4O7P2S.Cl
Net Charge	0
Average Mass	460.773
Monoisotopic Mass	460.01382
SMILES	Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.[Cl-]
InChI	InChI=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
InChIKey	YXVCLPJQTZXJLH-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
cocarboxilasa	ChemIDplus
cocarboxylase	ChemIDplus
cocarboxylase	ChemIDplus
cocarboxylasum	ChemIDplus

Synonyms	Source
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium chloride	IUBMB
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium chloride	IUPAC
cocarboxylase chloride	ChEBI
Coenzymate	KEGG DRUG
thiamine diphosphate chloride	ChEBI
thiamine diphosphoric acid ester chloride	ChEBI

Manual Xrefs	Databases
8715	ChemSpider
D01225	KEGG DRUG
DBSALT002497	DrugBank

Registry Numbers	Sources
Reaxys:3875902	Reaxys
CAS:154-87-0	ChemIDplus

Citations