| Record Information |
|---|
| Version |
3.5 |
| Creation Date |
2006-08-13 01:01:57 -0600 |
| Update Date |
2013-02-08 17:12:49 -0700 |
| HMDB ID |
HMDB03904 |
| Secondary Accession Numbers |
None |
| Metabolite Identification |
|---|
| Common Name |
2-(a-Hydroxyethyl)thiamine diphosphate |
| Description |
2-Hydroxyethyl-ThPP is involved in Glycolysis, Gluconeogenesis, Alanine and aspartate matabolism, Valine, Leucine and isoleucine biosynthesis, Pyruvate metabolism, and Butanoate metabolism [Kegg: c05125]. |
| Structure |
Download:
MOL |
SDF |
SMILES |
InChI
Display:
2D Structure |
3D Structure
|
| Synonyms |
- 2-(alpha-Hydroxyethyl)thiamine diphosphate
- 2-Hydroxyethyl-ThPP
- 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)- P,P'-dioxide
- 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-5-(2-hydroxyethyl)-4-methyl- 5-(trihydrogen pyrophosphate) (8CI)
- Thiazolium
|
| Chemical Formula |
C14H23N4O8P2S |
| Average Molecular Weight |
469.367 |
| Monoisotopic Molecular Weight |
469.071182446 |
| IUPAC Name |
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium |
| Traditional IUPAC Name |
2-Hydroxyethyl-ThPP |
| CAS Registry Number |
10055-47-7 |
| SMILES |
CC(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1 |
| InChI Identifier |
InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1 |
| InChI Key |
RRUVJGASJONMDY-UHFFFAOYSA-O |
| Chemical Taxonomy |
|---|
| Kingdom |
Organic Compounds |
| Super Class |
Aromatic Heteropolycyclic Compounds |
| Class |
Thiamines |
| Sub Class |
Thiamine Phosphates |
| Other Descriptors |
- 1,3-thiazolium cation(ChEBI)
- Thiamines
- thiamine phosphate(ChEBI)
|
| Substituents |
- Aminopyrimidine
- Organic Hypophosphite
- Organic Phosphite
- Organic Pyrophosphate
- Phosphoric Acid Ester
- Pyrimidine
- Secondary Alcohol
- Thiazole
|
| Direct Parent |
Thiamine Phosphates |
| Ontology |
|---|
| Status |
Expected and Not Quantified |
| Origin |
|
| Biofunction |
Not Available
|
| Application |
Not Available
|
| Cellular locations |
Not Available
|
| Physical Properties |
|---|
| State |
Solid |
| Experimental Properties |
| Property |
Value |
Reference |
| Melting Point |
Not Available |
Not Available |
| Boiling Point |
Not Available |
Not Available |
| Water Solubility |
Not Available |
Not Available |
| LogP |
0.401 |
Not Available |
|
| Predicted Properties |
|
| Spectra |
|---|
|
Not Available
|
| Biological Properties |
|---|
| Cellular Locations |
Not Available
|
| Biofluid Locations |
Not Available
|
| Tissue Location |
Not Available
|
| Pathways |
|
| Normal Concentrations |
|---|
|
Not Available |
| Abnormal Concentrations |
|---|
|
Not Available |
| Associated Disorders and Diseases |
|---|
| Disease References |
None |
| Associated OMIM IDs |
None |
| External Links |
|---|
| DrugBank ID |
Not Available |
| DrugBank Metabolite ID |
Not Available |
| Phenol Explorer Compound ID |
Not Available |
| Phenol Explorer Metabolite ID |
Not Available |
| FoodDB ID |
FDB023246 |
| KNApSAcK ID |
Not Available |
| Chemspider ID |
389468  |
| KEGG Compound ID |
C05125 |
| BioCyc ID |
Not Available |
| BiGG ID |
Not Available |
| Wikipedia Link |
Not Available |
| NuGOwiki Link |
HMDB03904 |
| Metagene Link |
HMDB03904 |
| METLIN ID |
Not Available |
| PubChem Compound |
440568 |
| PDB ID |
Not Available |
| ChEBI ID |
978 |
| References |
|---|
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available
|
| General References |
Not Available |
