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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:32:00 UTC
Update Date2021-10-13 07:11:48 UTC
HMDB IDHMDB0038248
Secondary Accession Numbers
  • HMDB38248
Metabolite Identification
Common NameBornyl isovalerate
DescriptionBornyl isovalerate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on Bornyl isovalerate.
Structure
Data?1563863164
Synonyms
ValueSource
Bornyl isovaleric acidGenerator
3-Methyl-(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl esterrel-butanoic acidHMDB
3-Methyl-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl esterendo-butanoic acidHMDB
Borneol, isovalerate (8ci)HMDB
BornyvalHMDB
FEMA 2165HMDB
HysterolHMDB
Isovaleric acid, 2-bornyl ester (6ci,7ci,8ci)HMDB
(1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoic acidGenerator
Chemical FormulaC15H26O2
Average Molecular Weight238.3657
Monoisotopic Molecular Weight238.193280076
IUPAC Name(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate
Traditional Name(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate
CAS Registry Number76-50-6
SMILES
CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChI Identifier
InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12+,15+/m0/s1
InChI KeyMPYYVGIJHREDBO-YWPYICTPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Bornane monoterpenoid
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point260.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.89 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.889 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0094 g/LALOGPS
logP10(4.47) g/LALOGPS
logP10(3.86) g/LChemAxon
logS10(-4.4) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.24 m³·mol⁻¹ChemAxon
Polarizability28.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.3731661259
DarkChem[M-H]-157.58931661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bornyl isovalerate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-6910000000-70789f87cdef00f6d8842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bornyl isovalerate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl isovalerate 10V, Positive-QTOFsplash10-000i-4590000000-62c3d63ca1e872b836c62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl isovalerate 20V, Positive-QTOFsplash10-052u-9800000000-f6cafbad7276e075e0132017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl isovalerate 40V, Positive-QTOFsplash10-0a4l-9400000000-ebe96c13c62dda3cf07b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl isovalerate 10V, Negative-QTOFsplash10-000i-2590000000-e6787d5f1bcf7d88c4f52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl isovalerate 20V, Negative-QTOFsplash10-0udi-3920000000-53d460082506316314a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl isovalerate 40V, Negative-QTOFsplash10-0fe0-3900000000-9123d30223134c0cdf462017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl isovalerate 10V, Positive-QTOFsplash10-01p9-0940000000-0dc30a286d3964bbff512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl isovalerate 20V, Positive-QTOFsplash10-06r6-9500000000-b602cf49632cab785a4a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl isovalerate 40V, Positive-QTOFsplash10-05mo-9300000000-b6e935ce2050def81c892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl isovalerate 10V, Negative-QTOFsplash10-000i-0190000000-52af4196d3adf1d49d462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl isovalerate 20V, Negative-QTOFsplash10-0udi-5920000000-3ba107e31d6b134b22ae2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl isovalerate 40V, Negative-QTOFsplash10-01c0-9010000000-2dcd017f016aa720e15c2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017540
KNApSAcK IDC00053132
Chemspider ID19968505
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23623651
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1106181
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.