AFCDB: Thiamine monochloride (FDB008425)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:04 UTC

Update date

2019-08-01 18:41:00 UTC

Primary ID

FDB008425

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Thiamine monochloride

Description

thiamine(1+) chloride, also known as thiamin or vitamin B1, belongs to the class of organic compounds known as thiamines. Thiamines are compounds containing a thiamine moiety, which is structurally characterized by a 3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl backbone. Based on a literature review very few articles have been published on thiamine(1+) chloride.

CAS Number

59-43-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Not Available

Chemical Formula

C12H17ClN4OS

IUPAC name

InChI Identifier

InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1

InChI Key

MYVIATVLJGTBFV-UHFFFAOYSA-M

Isomeric SMILES

[Cl-].CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1

Average Molecular Weight

300.808

Monoisotopic Molecular Weight

300.081159583

Classification

Description

Belongs to the class of organic compounds known as thiamines. Thiamines are compounds containing a thiamine moiety, which is structurally characterized by a 3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl backbone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Thiamines

Alternative Parents

Substituents

Thiamine
4,5-disubstituted 1,3-thiazole
Aminopyrimidine
Imidolactam
Azole
Thiazole
Heteroaromatic compound
Azacycle
Hydrocarbon derivative
Organic salt
Alcohol
Organopnictogen compound
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic chloride salt
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

thiamine (CHEBI:33283 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	approx.]
Isoelectric point	Not Available
Mass Composition	C 47.91%; H 5.70%; Cl 11.79%; N 18.63%; O 5.32%; S 10.66%	DFC
Melting Point	Mp 120-122 dec., 163-165° dec. (anhyd.)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Not Available

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

33283

Phenol-Explorer ID

Not Available

DrugBank ID

DB00152

HMDB ID

HMDB00235

CRC / DFC (Dictionary of Food Compounds) ID

DKN09-S:DKN10-M

EAFUS ID

3652

Dr. Duke ID

ANEURINE|VIT-B-1|VITAMIN-B-1|THIAMIN|THIAMINE

BIGG ID

34804

KNApSAcK ID

Not Available

HET ID

VIB

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Thiamine

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Barley	0.55000 - 1.30000 mg/100 g	0.92500 mg/100 g	DUKE
Broccoli	Expected but not quantified	Not Available	DUKE
Carrot	0.35000 - 0.35000 mg/100 g	0.35000 mg/100 g	DUKE
Common pea	0.81500 - 0.82500 mg/100 g	0.82000 mg/100 g	DUKE
Cucumber	0.39500 - 0.39500 mg/100 g	0.39500 mg/100 g	DUKE
Dill	0.45000 - 0.45000 mg/100 g	0.45000 mg/100 g	DUKE
Eggplant	0.52000 - 0.52000 mg/100 g	0.52000 mg/100 g	DUKE
Garden onion	0.31500 - 0.34500 mg/100 g	0.33000 mg/100 g	DUKE
Green bell pepper	0.80000 - 0.80000 mg/100 g	0.80000 mg/100 g	DUKE
Green zucchini	0.53000 - 0.53000 mg/100 g	0.53000 mg/100 g	DUKE

Showing 1 to 10 of 23 entries

Biological Effects and Interactions

Health Effects / Bioactivities

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Descriptor	ID	Definition	Reference
analgesic	35480	An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.	DUKE
anti alcoholic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti Alzheimeran	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti anorectic	50780	An agent which regulates the physiologic mechanisms that control the appetite and food intake.	DUKE
anti backache	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti beriberi	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti cancer	35610	A substance that inhibits or prevents the proliferation of neoplasms.	DUKE
anti cardiospasmic	38070	A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.	DUKE
anti cataract	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti colitic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE

Showing 1 to 10 of 32 entries

Enzymes

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Showing 1 to 4 of 4 entries

Pathways

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page.

Thiamine monochloride (FDB008425)

Structure for FDB008425 (Thiamine monochloride)