We are currently updating the database - data may be missing for the next 10 minutes. We apologize for any inconvenience.

Bovine Metabolome Database



Showing metabocard for trans-4-Hydroxycyclohexylacetic acid (BMDB00909)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-05-05 20:58:22
Accession Number BMDB00909
Common Name trans-4-Hydroxycyclohexylacetic acid
Description trans-4-hydroxycyclohexylacetic acid is a tyrosine metabolite that has been found in the urine of a patient with a defect of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27), an inborn error of metabolism. (PMID: 701419, 719903)
Synonyms
  1. 4-Hydroxycyclohexyl acetate
  2. 4-hydroxy-cyclohexyl Acetic acid ester
  3. trans-4-Hydroxycyclohexylacetate
  4. trans-4-Hydroxycyclohexylacetic acid
Chemical IUPAC Name Not Available
Chemical Formula C8H14O3
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Organic acids
Class
  • Hydroxy Acids
Sub Class
  • Medium chain hydroxy acids
Family
  • Mammalian_Metabolite
Species
  • secondary alcohol; carboxylic acid
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 158.195
Monoisotopic Molecular Weight 158.094299
Isomeric SMILES O[C@H]1CC[C@@H](CC1)CC(O)=O
Canonical SMILES OC1CCC(CC1)CC(O)=O
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID 5865 Link Image
PubChem Compound 556677 Link Image
PubChem Substance 10362076 Link Image
ChEBI ID Not Available
CAS Registry Number 68592-23-4
InChI Identifier InChI=1/C8H14O3/c9-7-3-1-6(2-4-7)5-8(10)11/h6-7,9H,1-5H2,(H,10,11)/t6-,7-
Synthesis Reference Ungnade, Herbert E.; Morriss, Francis V. Hydrogenation of phenolic acids. Journal of the American Chemical Society (1948), 70 1898-9.
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 27.1 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -1
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 0.93 [Predicted by ALOGPS] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
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
Show Peaklist
Predicted 13C NMR Spectrum Show Image
Show Peaklist
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