Back to Compounds

Thiamine monochloride (FDB008425)

Record Information
Version1.0
Creation date2010-04-08 22:08:04 UTC
Update date2019-08-01 18:41:00 UTC
Primary IDFDB008425
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameThiamine monochloride
Descriptionthiamine(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 Number59-43-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted PropertiesNot Available
Chemical FormulaC12H17ClN4OS
IUPAC name
InChI IdentifierInChI=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 KeyMYVIATVLJGTBFV-UHFFFAOYSA-M
Isomeric SMILES[Cl-].CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1
Average Molecular Weight300.808
Monoisotopic Molecular Weight300.081159583
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentThiamines
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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 47.91%; H 5.70%; Cl 11.79%; N 18.63%; O 5.32%; S 10.66%DFC
Melting PointMp 120-122 dec., 163-165° dec. (anhyd.)DFC
Boiling PointNot Available
Experimental Water Solubilityapprox.]
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID1098
ChEMBL IDCHEMBL1547
KEGG Compound IDC00378
Pubchem Compound ID1130
Pubchem Substance IDNot Available
ChEBI ID33283
Phenol-Explorer IDNot Available
DrugBank IDDB00152
HMDB IDHMDB00235
CRC / DFC (Dictionary of Food Compounds) IDDKN09-S:DKN10-M
EAFUS ID3652
Dr. Duke IDANEURINE|VIT-B-1|VITAMIN-B-1|THIAMIN|THIAMINE
BIGG ID34804
KNApSAcK IDNot Available
HET IDVIB
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDThiamine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
analgesic35480 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 alcoholic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti Alzheimeran52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti anorectic50780 An agent which regulates the physiologic mechanisms that control the appetite and food intake.DUKE
anti backache52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti beriberi52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti cancer35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
anti cardiospasmic38070 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 cataract52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti colitic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti decubiticDUKE
anti deliriant52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti dementia52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti dyspeptic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti encephalopathic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti fatigue52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti gastriticDUKE
anti hangover52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti heartburnDUKE
anti herpetic22587 A substance that destroys or inhibits replication of viruses.DUKE
anti Lyme33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
anti migraine52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti myocarditic38070 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 neuralgic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti neurasthenic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti neuritic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti neuropathicDUKE
anti poliomyelitic22587 A substance that destroys or inhibits replication of viruses.DUKE
insectifuge24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
neuroprotective63726 Any compound that can be used for the treatment of neurodegenerative disorders.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
tonicDUKE
Enzymes
NameGene NameUniProt ID
Thiamin pyrophosphokinase 1TPK1Q9H3S4
Thiamine-triphosphataseTHTPAQ9BU02
Thiamine transporter 1SLC19A2O60779
14 kDa phosphohistidine phosphatasePHPT1Q9NRX4
Pathways
NameSMPDB LinkKEGG Link
Thiamine MetabolismSMP00076 map00730
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot 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.