Milk Composition Database: Showing metabocard for Thiamine hydrochloride (BMDB0062204)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-29 22:18:37 UTC

Update Date

2020-06-04 20:45:18 UTC

MCDB ID

BMDB0062204

Secondary Accession Numbers

BMDB62204

Metabolite Identification

Common Name

Thiamine hydrochloride

Description

Thiamine hydrochloride, also known as thiamine HCL 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. Thiamine hydrochloride is a drug. Thiamine hydrochloride exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Thiamin dichloride	ChEBI
Thiamin hydrochloride	ChEBI
Thiamine chloride hydrochloride	ChEBI
Thiamine dichloride	ChEBI
Thiamine HCL	ChEBI
Thiamine(2+) dichloride	ChEBI
Thiaminium chloride hydrochloride	ChEBI
Vitamin b1 hydrochloride	ChEBI
Thiamine hydrochloride	ChEBI
Aneurin	MeSH
Mononitrate, thiamine	MeSH
Vitamin b1	MeSH
Thiamin	MeSH
Thiamine	MeSH
Thiamine mononitrate	MeSH
Vitamin b 1	MeSH

Chemical Formula

C₁₂H₁₈Cl₂N₄OS

Average Molecular Weight

337.269

Monoisotopic Molecular Weight

336.057837322

IUPAC Name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride

Traditional Name

thiamine hydrochloride chloride

CAS Registry Number

67-03-8

SMILES

Cl.[Cl-].CC1=C(CCO)SC=[N+]1CC1=CN=C(C)NC1=N

InChI Identifier

InChI=1S/C12H17N4OS.2ClH/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);2*1H/q+1;;/p-1

InChI Key

DPJRMOMPQZCRJU-UHFFFAOYSA-M

Chemical Taxonomy

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
Hydrochloride
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:49105 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-3.1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.5	ChemAxon
pKa (Strongest Basic)	5.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.4 m³·mol⁻¹	ChemAxon
Polarizability	28.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-cccf75234cef13dcd84d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0009000000-cccf75234cef13dcd84d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0009000000-cccf75234cef13dcd84d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-4a2d0402c0cc9f8aafbf	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-4a2d0402c0cc9f8aafbf	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0009000000-4a2d0402c0cc9f8aafbf	2016-08-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)	Not Available	2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, D₂O, experimental)	Not Available	2015-03-12	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	1.394 uM	Fooddata+, T...	details
Detected and Quantified	1.394 uM	Fooddata+, T...	details
Detected and Quantified	1.186 uM	Fooddata+, T...	details
Detected and Quantified	1.216 uM	Fooddata+, T...	details
Detected and Quantified	1.186 uM	Fooddata+, T...	details
Detected and Quantified	1.245 uM	Fooddata+, T...	details
Detected and Quantified	1.245 uM	Fooddata+, T...	details
Detected and Quantified	1.245 uM	Fooddata+, T...	details

External Links

HMDB ID

HMDB0303167

DrugBank ID

DBSALT000205

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008416

KNApSAcK ID

Not Available

Chemspider ID

5967

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

49105

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Fooddata+, The Technical University of Denmark (DTU) [Link]

Showing metabocard for Thiamine hydrochloride (BMDB0062204)

Structure for BMDB0062204 (Thiamine hydrochloride)