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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:31:51 UTC
Update Date2021-10-13 07:11:47 UTC
HMDB IDHMDB0038245
Secondary Accession Numbers
  • HMDB38245
Metabolite Identification
Common NameBornyl formate
DescriptionBornyl formate 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 significant number of articles have been published on Bornyl formate.
Structure
Data?1563863164
Synonyms
ValueSource
Bornyl formic acidGenerator
1,7,7-Trimethyl-formateendo-bicyclo(2.2.1)heptan-2-olHMDB
1,7,7-Trimethyl-formateendo-bicyclo[2.2.1]heptan-2-olHMDB
2-Camphanyl formateHMDB
Borneol, formateHMDB
Bornyl methanoateHMDB
endo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl formateHMDB
endo-1,7,7-trimethylbicyclo(2.2.1)Heptan-2-yl formateHMDB
endo-2-Bornanyl formateHMDB
EndoisobornylformateHMDB
FEMA 2161HMDB
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl formic acidGenerator
Isobornyl formic acidGenerator
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl formate
Traditional Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl formate
CAS Registry Number7492-41-3
SMILES
CC1(C)C2CCC1(C)C(C2)OC=O
InChI Identifier
InChI=1S/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3
InChI KeyRDWUNORUTVEHJF-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
  • 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 Point225.00 to 230.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.193 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP10(3.34) g/LALOGPS
logP10(2.38) g/LChemAxon
logS10(-3.1) g/LALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.98 m³·mol⁻¹ChemAxon
Polarizability20.62 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]+140.75331661259
DarkChem[M-H]-135.92631661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Bornyl formate EI-B (Non-derivatized)splash10-000e-9200000000-d1791aee594f58514eee2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bornyl formate EI-B (Non-derivatized)splash10-000g-9200000000-3baa4e7ab69aa5ef43912017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bornyl formate EI-B (Non-derivatized)splash10-000e-9200000000-d1791aee594f58514eee2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bornyl formate EI-B (Non-derivatized)splash10-000g-9200000000-3baa4e7ab69aa5ef43912018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bornyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2900000000-bd0e1fcd6db7ebef647c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bornyl formate 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 formate 10V, Positive-QTOFsplash10-001i-0900000000-fc0a4d888bcd3a6b1d8e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 20V, Positive-QTOFsplash10-0019-0900000000-05a99c393b6e6b7ab1d62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 40V, Positive-QTOFsplash10-00dr-6900000000-461d2b1acc0cec38666d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 10V, Negative-QTOFsplash10-001i-0900000000-22cbf205b201aed0a8b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 20V, Negative-QTOFsplash10-001i-1900000000-2214f3822c8cc06807d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 40V, Negative-QTOFsplash10-006x-8900000000-a587e24d34df1fc687a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 10V, Positive-QTOFsplash10-052r-0900000000-ad98d1b734fb725c50482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 20V, Positive-QTOFsplash10-052f-9800000000-9a682381efcf03934a4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 40V, Positive-QTOFsplash10-052f-9100000000-15f77932dccabe4af17f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 10V, Negative-QTOFsplash10-0019-0900000000-c0848552c370ab3cedd32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 20V, Negative-QTOFsplash10-0006-9000000000-d948d5d95ae14e701f572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bornyl formate 40V, Negative-QTOFsplash10-0006-9100000000-c1347b05a2ede1ff17f02021-09-23Wishart 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 IDFDB017541
KNApSAcK IDC00053348
Chemspider ID452382
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound518472
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012681
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.