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Bovine Metabolome Database



Showing metabocard for (+)-(1R,2R)-1,2-Diphenylethane-1,2-diol (BMDB12111)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2009-04-06 17:19:23
Update Date 2009-06-08 15:50:36
Accession Number BMDB12111
Common Name (+)-(1R,2R)-1,2-Diphenylethane-1,2-diol
Description (+)-(1R,2R)-1,2-Diphenylethane-1,2-diol is converted from cis-stilbene oxide via the enzyme microsomal epoxide hydrolase (EC 3.3.2.9). This is a key hepatic enzyme that is involved in the metabolism of numerous xenobiotics, such as 1,3-butadiene oxide, styrene oxide and the polycyclic aromatic hydrocarbon benzo[a]pyrene 4,5-oxide.
Synonyms Not Available
Chemical IUPAC Name Not Available
Chemical Formula C14H14O2
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
Class
Sub Class
Family
  • Mammalian_Metabolite
Species
  • secondary alcohol; 1,2-diol; aromatic compound
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 214.260
Monoisotopic Molecular Weight 214.099380
Isomeric SMILES O[C@@H]([C@H](O)C1=CC=CC=C1)C1=CC=CC=C1
Canonical SMILES OC(C(O)C1=CC=CC=C1)C1=CC=CC=C1
KEGG Compound ID C16015 Link Image
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound 47205326 Link Image
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number 52340-78-0
InChI Identifier InChI=1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 1.48 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 2.05 [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 Not Available
Not Available
Predicted 13C NMR Spectrum Not Available
Not Available
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