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Bovine Metabolome Database



Showing metabocard for L-Threo-3-Phenylserine (BMDB02184)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2006-05-22 15:17:40
Update Date 2009-05-12 14:00:40
Accession Number BMDB02184
Common Name L-Threo-3-Phenylserine
Description Incorporated into the benzoyl moiety of urinary hippuric acid
Synonyms
  1. L-threo-3-Phenylserine
  2. L-threo-b-Phenylserine
  3. threo-b-Hydroxy-L-phenylalanine
  4. L-threo-beta-Phenylserine
  5. threo-beta-Hydroxy-L-phenylalanine
Chemical IUPAC Name Not Available
Chemical Formula C9H11NO3
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Amino acids and Amino Acid conjugates
Class
  • Amino Acids
Sub Class
  • NA
Family
  • Mammalian_Metabolite
Species
  • secondary alcohol; 1,2-aminoalcohol; primary amine; primary aliphatic amine (alkylamine); carboxylic acid; aromatic compound; alpha-aminoacid
Biofunction
  • Protein synthesis, amino acid biosynthesis
Application
Source
  • Endogenous
Average Molecular Weight 181.189
Monoisotopic Molecular Weight 181.073898
Isomeric SMILES N[C@@H](C(O)C1=CC=CC=C1)C(O)=O
Canonical SMILES NC(C(O)C1=CC=CC=C1)C(O)=O
KEGG Compound ID Not Available
BioCyc ID CPD-644 Link Image
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID 6532 Link Image
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number 6254-48-4
InChI Identifier InChI=1/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8?/m0/s1
Synthesis Reference Bruns, Friedrich H.; Fiedler, Liselore. Enzymic cleavage and synthesis of L-threo-b-phenylserine and L-erythro-b-phenylserine. Biochemische Zeitschrift (1958), 330 324-41.
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 11.1 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity -1.75 [Predicted by ALOGPS]; -2.1 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS)
MOL File Show
SDF File Show
PDB File Show
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location Not Available
Tissue Location Not Available
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available