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Bovine Rumen Metabolome Database



Showing metabocard for p-Hydroxyphenylacetic acid (RMDB00020)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-10-28 13:21:34
Accession Number RMDB00020
Common Name p-Hydroxyphenylacetic acid
Description An oxidative deaminated metabolite of p-tyramine. Also a metabolite of tyrosine via enteric bacteria. The bacterial origin of this compound was confirmed by the finding that this compound in urine decreased significantly after the use of the antibiotic neomycin.
Synonyms
  1. (4-Hydroxy-phenyl)-essigsaeure
  2. (4-hydroxy-phenyl)-acetate
  3. (4-hydroxy-phenyl)-acetic acid
  4. (4-hydroxyphenyl)acetate
  5. (4-hydroxyphenyl)acetic acid
  6. (p-Hydroxyphenyl)acetate
  7. (p-Hydroxyphenyl)acetic acid
  8. (p-hydroxyphenyl)-Acetate
  9. (p-hydroxyphenyl)-Acetic acid
  10. 4-Hydroxy-Benzeneacetate
  11. 4-Hydroxy-Benzeneacetic acid
  12. 4-Hydroxybenzeneacetate
  13. 4-Hydroxybenzeneacetic acid
  14. 4-hydroxyphenylacetate
  15. 4-hydroxyphenylacetic acid
  16. Parahydroxy phenylacetate
  17. Parahydroxy phenylacetic acid
  18. Parahydroxyphenylacetate
  19. p-hydroxyphenylacetate
  20. p-hydroxyphenylacetic acid
Chemical IUPAC Name 2-(4-hydroxyphenyl)acetic acid
Chemical Formula C8H8O3
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Organic acids
Class
  • Aromatic Acids
Sub Class
  • Phenolic acids
Family
  • Mammalian_Metabolite
Species
  • phenol or hydroxyhetarene; carboxylic acid; aromatic compound
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 152.147
Monoisotopic Molecular Weight 152.047348
Isomeric SMILES OC(=O)CC1=CC=C(O)C=C1
Canonical SMILES OC(=O)CC1=CC=C(O)C=C1
KEGG Compound ID C00642 Link Image
BioCyc ID 4-HYDROXYPHENYLACETATE Link Image
BiGG ID 35599 Link Image
Wikipedia Link Not Available
METLIN ID 130 Link Image
PubChem Compound 127 Link Image
PubChem Substance 7885355 Link Image
ChEBI ID 18101 Link Image
CAS Registry Number 156-38-7
InChI Identifier InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Synthesis Reference Qiao, Xi-long; Tian, Hui; Li, Wen; Zhao, Xiu-yun; Zhang, Jin-fang. Study of 4-hydroxyphenylacetic acid synthesis from glyoxalic acid. Hebei Gongye Keji (2005), 22(5), 264-266.
Melting Point (Experimental) 148-150 oC
Experimental Water Solubility 60.7 mg/mL [GRACIN,S & RASMUSON,AC (2002)] Source: PhysProp
Predicted Water Solubility 7.12 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -1
State Solid
Experimental LogP/Hydrophobicity 0.75 [HANSCH,C ET AL. (1995)] Source: PhysProp
Predicted LogP/Hydrophobicity 0.93 [Predicted by ALOGPS]; 1 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS)
MOL File Show Link Image
SDF File Show Link Image
PDB File Show Link Image
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
Low Energy
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Medium Energy
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High Energy
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Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Cytoplasm
  • Extracellular
Biofluid Location
  • Rumen
Tissue Location
Concentrations (Normal)
Biofluid Rumen
Value 78510 +/- 12590 uM
Age N/A
Sex Both
Condition Normal
Breed Not Available
Experimental Condition Not Available
Comments Not Available
References
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available