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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:32:04 UTC
Update Date2022-03-07 02:55:41 UTC
HMDB IDHMDB0038249
Secondary Accession Numbers
  • HMDB38249
Metabolite Identification
Common NameIsobornyl propionate
DescriptionIsobornyl propionate 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 Isobornyl propionate.
Structure
Data?1563863164
Synonyms
ValueSource
Isobornyl propionic acidGenerator
1,7,7-trimethylbicyclo[2.2.1]Hept-2-yl propionateHMDB
1-Aminocyclohexanecarboxylic acidHMDB
exo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl propionateHMDB
exo-1,7,7-trimethylbicyclo(2.2.1)Heptan-2-yl propanoateHMDB
exo-2-Bornyl propionateHMDB
exo-2-Camphanyl propionateHMDB
FEMA 2163HMDB
iso-Bornyl N-propionateHMDB
Isoborneol, propionateHMDB
Isoborneol, propionate (8ci)HMDB
Isobornyl propanoateHMDB
so-Bornyl N-propionateHMDB
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl propanoic acidGenerator
Isobornyl propionateMeSH
Chemical FormulaC13H22O2
Average Molecular Weight210.3126
Monoisotopic Molecular Weight210.161979948
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate
Traditional Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate
CAS Registry Number2756-56-1
SMILES
CCC(=O)OC1CC2CCC1(C)C2(C)C
InChI Identifier
InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3
InChI KeyFAFMZORPAAGQFV-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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point102.00 °C. @ 16.00 mm HgThe Good Scents Company Information System
Water Solubility7.49 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.026 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP3.93ALOGPS
logP3.13ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.09 m³·mol⁻¹ChemAxon
Polarizability24.69 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]+148.99431661259
DarkChem[M-H]-147.24831661259
DeepCCS[M+H]+151.33330932474
DeepCCS[M-H]-148.97530932474
DeepCCS[M-2H]-183.09930932474
DeepCCS[M+Na]+157.82530932474
AllCCS[M+H]+150.832859911
AllCCS[M+H-H2O]+147.132859911
AllCCS[M+NH4]+154.132859911
AllCCS[M+Na]+155.132859911
AllCCS[M-H]-153.932859911
AllCCS[M+Na-2H]-154.632859911
AllCCS[M+HCOO]-155.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isobornyl propionateCCC(=O)OC1CC2CCC1(C)C2(C)C1673.7Standard polar33892256
Isobornyl propionateCCC(=O)OC1CC2CCC1(C)C2(C)C1359.8Standard non polar33892256
Isobornyl propionateCCC(=O)OC1CC2CCC1(C)C2(C)C1397.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isobornyl propionate EI-B (Non-derivatized)splash10-0a4m-9300000000-89def25b097fd073ece52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isobornyl propionate EI-B (Non-derivatized)splash10-0a4m-9300000000-89def25b097fd073ece52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobornyl propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-1c56f9471ea28e665edc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobornyl propionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobornyl propionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a6v-9200000000-3eff12a231110e1251a32014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobornyl propionate 10V, Positive-QTOFsplash10-08fr-5890000000-df206a1a5091ed50c5e12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobornyl propionate 20V, Positive-QTOFsplash10-0a4r-4900000000-fe806e183aec1fffa8ed2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobornyl propionate 40V, Positive-QTOFsplash10-0abi-9700000000-ed9c2b7e5da056f4110e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobornyl propionate 10V, Negative-QTOFsplash10-0a4i-1590000000-0527bd368a1e0edfa0742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobornyl propionate 20V, Negative-QTOFsplash10-0zfr-3920000000-5d5a3e6992ca418983df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobornyl propionate 40V, Negative-QTOFsplash10-0kmr-3900000000-6bc0fc3fe96beddd309f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobornyl propionate 10V, Positive-QTOFsplash10-03di-0930000000-800e8bfa4da4d9d622dd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobornyl propionate 20V, Positive-QTOFsplash10-0btc-9800000000-ace5607b1c58db80c5282021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobornyl propionate 40V, Positive-QTOFsplash10-0a4l-9500000000-721d226b035547b552692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobornyl propionate 10V, Negative-QTOFsplash10-052r-2930000000-db6fd98b544141c40ff42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobornyl propionate 20V, Negative-QTOFsplash10-00di-9100000000-0deafb316036995986f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobornyl propionate 40V, Negative-QTOFsplash10-052f-9000000000-ab17e8d7feb21aa936ea2021-09-24Wishart 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 IDFDB017542
KNApSAcK IDC00055939
Chemspider ID80593
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89306
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021491
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.