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Bovine Metabolome Database



Showing metabocard for Pentyl formate (BMDB40327)

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 BMDB40327
Common Name Pentyl formate
Description Pentyl formate is found in alcoholic beverages. Pentyl formate is found in strawberry fruit, tomato, fried cured pork, cognac and honey. Pentyl formate is used in fruit food flavouring.
Synonyms Not Available
Chemical IUPAC Name pentyl formate
Chemical Formula C6H12O2
Chemical Structure Structure
Chemical Taxonomy
Kingdom
Super Class
Class
Sub Class
Family
Species
Biofunction
Application
Source
Average Molecular Weight 116.158
Monoisotopic Molecular Weight 116.083730
Isomeric SMILES CCCCCOC=O
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 638-49-3
InChI Identifier InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 4.09e+00 g/l Calculated using ALOGPS
Physiological Charge 0
State Liquid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 1.642317313 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 0.9 +/- 0.96 mg/100g dry matter content
Age NA
Sex NA
Condition Normal
Comments Italian raw milk
References
Biofluid Breast_Milk
Value 0.93 +/- 1.28 mg/100g dry matter content
Age NA
Sex NA
Condition Normal
Comments Slovenian raw milk
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