2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate (PAMDB120328)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120328
Identification
Name: 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate
Description:The organophosphate oxoanion that is 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate protonated to pH 7.3
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate
  • cThz-P
Chemical Formula: C7H7NO6PS
Average Molecular Weight: 264.169
Monoisotopic Molecular Weight: 266.99664
InChI Key: XWECMAHAKFWYNV-UHFFFAOYSA-K
InChI:InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)/p-3
CAS number: Not Available
IUPAC Name:4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazole-2-carboxylate
Traditional IUPAC Name: Not Available
SMILES:CC1(=C(CCOP([O-])(=O)[O-])SC(C(=O)[O-])=N1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Azoles
Sub ClassThiazoles
Direct Parent Thiazolecarboxylic acids and derivatives
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 1,3-thiazole
  • Thiazolecarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
  • organophosphate oxoanion (CHEBI:62890)
  • a thiazole (CPD-13576)
Physical Properties
State: Not Available
Charge:-3
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass264.1745ChemAxon
logP0.3432ChemAxon
H-bond acceptors7ChemAxon
H-bond donors0ChemAxon
Rotatable bonds5ChemAxon
PSA163.4900ChemAxon
RO5 violations0ChemAxon
RO3 violations3ChemAxon
Refractivity50.8775ChemAxon
Atoms23ChemAxon
Rings1ChemAxon
Heavy atoms16ChemAxon
Hydrogen atoms7ChemAxon
Heteroatoms9ChemAxon
N/O atoms7ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
2-((2R,5Z)-2-Carboxy-4-methylthiazol-5(2H)-ylidene)ethyl phosphate → 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate
2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate + 2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate + Hydrogen ion → thiamin phosphate + Carbon dioxide + diphosphate
Pathways:
  • thiamin diphosphate biosynthesis III (Staphylococcus)PWY-6907
  • superpathway of thiamin diphosphate biosynthesis IIPWY-6895
  • thiazole biosynthesis II (Bacillus)PWY-6891
  • thiamin diphosphate biosynthesis II (Bacillus)PWY-6893
    Spectra
    Spectra: Not Available
    References
    References:
    • Hazra AB, Han Y, Chatterjee A, Zhang Y, Lai RY, Ealick SE, Begley TP (2011)A missing enzyme in thiamin thiazole biosynthesis: identification of TenI as a thiazole tautomerase. Journal of the American Chemical Society 133, Pubmed: 21534620
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI62890