MiMeDB: Showing metabocard for Thiamine monophosphate (MMDBc0029696)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:37:56 UTC

Update Date

2022-12-15 22:51:48 UTC

MiMeDB ID

MMDBc0029696

Metabolite Identification

Common Name

Thiamine monophosphate

Description

Thiamine dihydrogen phosphate ester. The monophosphate ester of thiamine. Synonyms: monophosphothiamine; vitamin B1 monophosphate. -- Pubchem

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₇N₄O₄PS

Average Molecular Weight

344.327

Monoisotopic Molecular Weight

344.070812254

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

495-23-8

SMILES

Not Available

InChI Identifier

InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)

InChI Key

HZSAJDVWZRBGIF-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Cerebrospinal Fluid (CSF)
Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference
Alzheimer's disease		This associated disease is originally imported from HMDB metabolite HMDB0002666 concentration id 16273	Association	Human Cerebrospinal Fluid (CSF)		12111441	details

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	182	Human Feces; Human ; Pig	Unknown; Metabolic reconstruction
	Firmicutes	353	Human Feces; Pig ; Human ; Cattle	Metabolic reconstruction
	Actinobacteria	107	Human Feces; Human	Metabolic reconstruction
	Verrucomicrobia	1	Human	Metabolic reconstruction
	Bacteroidetes	126	Human Feces; Human	Metabolic reconstruction
	Synergistetes	4	Human Feces	Metabolic reconstruction
	Spirochaetes	1	Human Feces	Metabolic reconstruction
	Thaumarchaeota	2	Human Feces	Metabolic reconstruction
	Fusobacteria	20	Human Feces; Human	Metabolic reconstruction
	Euryarchaeota	5	Human Feces; Cattle ; Human	Metabolic reconstruction
	Candidatus Melainabacteria	1	Human Feces	Metabolic reconstruction
	Tenericutes	1	Human Feces	Metabolic reconstruction
	Planctomycetes	1	Human Feces	Metabolic reconstruction
	Crenarchaeota	1	Human Feces	Metabolic reconstruction
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						HMDB		details
Human	Detected and Quantified	0.0035	0.0038	Adult (>18 years old)	Both	Alzheimer's disease	HMDB	12111441	details
Human	Detected and Quantified	0.0043	0.0024	Adult (>18 years old)	Both	Normal	HMDB	12111441	details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Tallaksen CM, Bohmer T, Bell H: Concentrations of the water-soluble vitamins thiamin, ascorbic acid, and folic acid in serum and cerebrospinal fluid of healthy individuals. Am J Clin Nutr. 1992 Sep;56(3):559-64. doi: 10.1093/ajcn/56.3.559. [PubMed:1503069 ]
Tallaksen CM, Bohmer T, Bell H, Karlsen J: Concomitant determination of thiamin and its phosphate esters in human blood and serum by high-performance liquid chromatography. J Chromatogr. 1991 Mar 8;564(1):127-36. doi: 10.1016/0378-4347(91)80075-n. [PubMed:1860908 ]
Kimura M, Itokawa Y: Determination of thiamine and its phosphate esters in human and rat blood by high-performance liquid chromatography with post-column derivatization. J Chromatogr. 1985 Sep 20;332:181-8. doi: 10.1016/s0021-9673(01)83295-7. [PubMed:4055941 ]
Tallaksen CM, Bell H, Bohmer T: Thiamin and thiamin phosphate ester deficiency assessed by high performance liquid chromatography in four clinical cases of Wernicke encephalopathy. Alcohol Clin Exp Res. 1993 Jun;17(3):712-6. doi: 10.1111/j.1530-0277.1993.tb00825.x. [PubMed:8333605 ]
Tallaksen CM, Sande A, Bohmer T, Bell H, Karlsen J: Kinetics of thiamin and thiamin phosphate esters in human blood, plasma and urine after 50 mg intravenously or orally. Eur J Clin Pharmacol. 1993;44(1):73-8. doi: 10.1007/BF00315284. [PubMed:8436160 ]
Lu W, Kimball E, Rabinowitz JD: A high-performance liquid chromatography-tandem mass spectrometry method for quantitation of nitrogen-containing intracellular metabolites. J Am Soc Mass Spectrom. 2006 Jan;17(1):37-50. doi: 10.1016/j.jasms.2005.09.001. Epub 2005 Dec 15. [PubMed:16352439 ]

Showing metabocard for Thiamine monophosphate (MMDBc0029696)

MOL for #<Metabolite:0x000055b76e207f08>

3D MOL for #<Metabolite:0x000055b76e207f08>

3D SDF for #<Metabolite:0x000055b76e207f08>

3D-SDF for #<Metabolite:0x000055b76e207f08>

PDB for #<Metabolite:0x000055b76e207f08>

3D PDB for #<Metabolite:0x000055b76e207f08>

SMILES for #<Metabolite:0x000055b76e207f08>

INCHI for #<Metabolite:0x000055b76e207f08>

Structure for #<Metabolite:0x000055b76e207f08>

3D Structure for #<Metabolite:0x000055b76e207f08>