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Bovine Metabolome Database



Showing metabocard for Sulcatone (BMDB35915)

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 BMDB35915
Common Name Sulcatone
Description Sulcatone is found in citrus. Sulcatone is present in Ceylon citronella oil, lemon-grass oil and palmarosa oil. Product of 1,3,6,10-Farnesatetraene JXF60-O oxidation in stored apples affected by superficial scald. Sulcatone is a flavouring ingredient Sulcatone belongs to the family of Hemiterpenes. These are terpenes containing only one isoprene unit (C5-terpene).
Synonyms Not Available
Chemical IUPAC Name 6-methylhept-5-en-2-one
Chemical Formula C8H14O
Chemical Structure Structure
Chemical Taxonomy
Kingdom
Super Class
Class
Sub Class
Family
Species
Biofunction
Application
Source
Average Molecular Weight 126.196
Monoisotopic Molecular Weight 126.104465
Isomeric SMILES CC(C)=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 110-93-0
InChI Identifier InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 3.54e+00 g/l Calculated using ALOGPS
Physiological Charge 0
State Not Available
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 2.021961265 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
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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 0.000490 +/- 0.000571 uM
Age NA
Sex NA
Condition Normal
Comments In raw milk samples for diets based on hay
References
Biofluid Breast_Milk
Value 0.00139 +/- 0.000816 uM
Age NA
Sex NA
Condition Normal
Comments In raw mild samples for diets based on maize silage
References
Biofluid Breast_Milk
Value 0.00212 +/- 0.00106 uM
Age NA
Sex NA
Condition Normal
Comments In raw mild samples for diets based on grass silage
References
Biofluid Breast_Milk
Value 0.14 +/- 0.19 mg/100g dry matter content
Age NA
Sex NA
Condition Normal
Comments Italian raw milk
References
Biofluid Breast_Milk
Value 0.46 +/- 0.65 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