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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:31:57 UTC
Update Date2021-10-13 07:11:48 UTC
HMDB IDHMDB0038247
Secondary Accession Numbers
  • HMDB38247
Metabolite Identification
Common NameBornyl valerate
DescriptionBornyl valerate 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 valerate.
Structure
Data?1563863164
Synonyms
ValueSource
Bornyl valeric acidGenerator
1,7,7-trimethylbicyclo[2.2.1]Hept-2-yl pentanoateHMDB
2-Bornyl esterendo-valeric acidHMDB
2-Bornyl valerateHMDB
alpha -Terpinyl ester OF N-pentanoic acidHMDB
Bornyl ester OF N-pentanoic acidHMDB
Bornyl pentanoateHMDB
Bornyl valerianateHMDB
endo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl pentanoateHMDB
endo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl valerateHMDB
endo-2-Camphanyl valerateHMDB
FEMA 2164HMDB
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl pentanoic acidGenerator
Chemical FormulaC15H26O2
Average Molecular Weight238.3657
Monoisotopic Molecular Weight238.193280076
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl pentanoate
Traditional Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl pentanoate
CAS Registry Number7549-41-9
SMILES
CCCCC(=O)OC1CC2CCC1(C)C2(C)C
InChI Identifier
InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3
InChI KeyILUAVCBOWYHFAI-UHFFFAOYSA-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 Point136.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility0.77 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.045 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0084 g/LALOGPS
logP10(4.81) g/LALOGPS
logP10(4.02) 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 Count5ChemAxon
Refractivity68.29 m³·mol⁻¹ChemAxon
Polarizability28.85 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.06331661259
DarkChem[M-H]-155.34431661259
DeepCCS[M+H]+163.38730932474
DeepCCS[M-H]-161.02930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bornyl valerateCCCCC(=O)OC1CC2CCC1(C)C2(C)C1884.3Standard polar33892256
Bornyl valerateCCCCC(=O)OC1CC2CCC1(C)C2(C)C1543.0Standard non polar33892256
Bornyl valerateCCCCC(=O)OC1CC2CCC1(C)C2(C)C1545.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Bornyl valerate EI-B (Non-derivatized)splash10-0a4u-9200000000-860b3b7bc0b14cb28ea42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bornyl valerate EI-B (Non-derivatized)splash10-0a4u-9200000000-860b3b7bc0b14cb28ea42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bornyl valerate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5910000000-a351fdbfb024cf88d5012017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bornyl valerate 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 valerate 10V, Positive-QTOFsplash10-000i-4790000000-22948784376a4e7e92d42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl valerate 20V, Positive-QTOFsplash10-052r-6910000000-211661518b898a26bfbe2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl valerate 40V, Positive-QTOFsplash10-052o-9600000000-7cedd74962899cf72cf82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl valerate 10V, Negative-QTOFsplash10-000i-1590000000-ebb9b721c134c515db542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl valerate 20V, Negative-QTOFsplash10-0udi-2920000000-19a195ff10597ef29dce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl valerate 40V, Negative-QTOFsplash10-0ukl-3900000000-ee480da26110359b97132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl valerate 10V, Negative-QTOFsplash10-000i-0090000000-c26a6bf13cc61d1a24bd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl valerate 20V, Negative-QTOFsplash10-000i-4960000000-5872dec1caa815d1efe72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl valerate 40V, Negative-QTOFsplash10-066r-9010000000-614f9947b94b8eff93f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl valerate 10V, Positive-QTOFsplash10-000i-0950000000-1a45e3da581f948a48852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl valerate 20V, Positive-QTOFsplash10-0btd-9600000000-44cd25a05500e11c55f22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl valerate 40V, Positive-QTOFsplash10-0aor-9200000000-e1492ccb70b2a9c9b8732021-09-22Wishart 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 IDFDB017539
KNApSAcK IDNot Available
Chemspider ID99452
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound110801
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1006861
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.