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Bovine Metabolome Database



Showing metabocard for 3-Methylfuran (BMDB62036)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2015-02-12 11:04:49
Update Date 2015-02-12 11:04:49
Accession Number BMDB62036
Common Name 3-Methylfuran
Description Not Available
Synonyms Not Available
Chemical IUPAC Name 3-methylfuran
Chemical Formula C5H6O
Chemical Structure Structure
Chemical Taxonomy
Kingdom
Super Class
Class
Sub Class
Family
Species
Biofunction
Application
Source
Average Molecular Weight 82.102
Monoisotopic Molecular Weight 82.041865
Isomeric SMILES CC1=COC=C1
Canonical SMILES Not Available
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number Not Available
InChI Identifier InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 1.31e+01 g/l Calculated using ALOGPS
Physiological Charge 0
State Not Available
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 1.626912726 Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Not Available
SDF File Not Available
PDB File Not Available
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)
Biofluid Breast_Milk
Value 0.00151 +/- 0.00138 uM
Age NA
Sex NA
Condition Normal
Comments In raw milk samples for diets based on hay
References
Biofluid Breast_Milk
Value 0.000627 +/- 0.00125 uM
Age NA
Sex NA
Condition Normal
Comments In raw mild samples for diets based on maize silage
References
Biofluid Breast_Milk
Value 0.000878 +/- 0.00100 uM
Age NA
Sex NA
Condition Normal
Comments In raw mild samples for diets based on grass silage
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