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Bovine Metabolome Database



Showing metabocard for 2-Pentanone (BMDB34235)

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 BMDB34235
Common Name 2-Pentanone
Description 2-Pentanone is found in apple. 2-Pentanone is isolated from soya oil (Glycine max), pineapple and a few other plant sources Pentan-2-one or methyl propyl ketone is a colorless liquid ketone with an odor resembling that of acetone. Its formula is C5H10O. It is sometimes used in very small amounts as a flavoring food additive. Two other ketones, 3-pentanone and methyl isopropyl ketone are isomers of 2-pentanone. 2-Pentanone belongs to the family of Ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H) [1]. (Reference: [1] IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook. (PAC, 1995, 67, 1307 (Glossary of class names of organic compounds and reactivity intermediates based on structure (IUPAC Recommendations 1995)) on page 1346)).
Synonyms Not Available
Chemical IUPAC Name pentan-2-one
Chemical Formula C5H10O
Chemical Structure Structure
Chemical Taxonomy
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Average Molecular Weight 86.132
Monoisotopic Molecular Weight 86.073165
Isomeric SMILES CCCC(C)=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 107-87-9
InChI Identifier InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 2.95e+01 g/l Calculated using ALOGPS
Physiological Charge 0
State Liquid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 1.25138432 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
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Predicted 13C NMR Spectrum Not Available
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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 0.0118 +/- 0.00120 uM
Age NA
Sex NA
Condition Normal
Comments In raw milk samples for diets based on hay
References
Biofluid Breast_Milk
Value 0.0111 +/- 0.00514 uM
Age NA
Sex NA
Condition Normal
Comments In raw mild samples for diets based on maize silage
References
Biofluid Breast_Milk
Value 0.00981 +/- 0.00395 uM
Age NA
Sex NA
Condition Normal
Comments In raw mild samples for diets based on grass silage
References
Biofluid Breast_Milk
Value 0.71 +/- 0.38 mg/100g dry matter content
Age NA
Sex NA
Condition Normal
Comments Italian raw milk
References
Biofluid Breast_Milk
Value 0.7 +/- 0.3 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