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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:50:03 UTC
Update Date2023-02-21 17:25:27 UTC
HMDB IDHMDB0036669
Secondary Accession Numbers
  • HMDB36669
Metabolite Identification
Common Name(+)-Myrtenyl formate
Description(+)-Myrtenyl 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 small amount of articles have been published on (+)-Myrtenyl formate.
Structure
Data?1677000327
Synonyms
ValueSource
(+)-Myrtenyl formic acidGenerator
(7,7-Dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl formateHMDB
FEMA 3405HMDB
Myrtenyl formateHMDB
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formic acidGenerator
Chemical FormulaC11H16O2
Average Molecular Weight180.2435
Monoisotopic Molecular Weight180.115029756
IUPAC Name{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formate
Traditional Name{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formate
CAS Registry Number72928-52-0
SMILES
CC1(C)C2CC1C(COC=O)=CC2
InChI Identifier
InChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3
InChI KeyQHPJGDWWLWJMPM-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
  • Pinane monoterpenoid
  • Bicyclic 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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point127.00 to 130.00 °C. @ 40.00 mm HgThe Good Scents Company Information System
Water Solubility89.95 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.127 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP3.27ALOGPS
logP1.91ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.16 m³·mol⁻¹ChemAxon
Polarizability20.29 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]+140.98331661259
DarkChem[M-H]-138.38531661259
DeepCCS[M+H]+147.58830932474
DeepCCS[M-H]-143.90730932474
DeepCCS[M-2H]-181.01730932474
DeepCCS[M+Na]+156.6830932474
AllCCS[M+H]+139.932859911
AllCCS[M+H-H2O]+135.832859911
AllCCS[M+NH4]+143.732859911
AllCCS[M+Na]+144.732859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-144.932859911
AllCCS[M+HCOO]-145.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+)-Myrtenyl formateCC1(C)C2CC1C(COC=O)=CC21765.7Standard polar33892256
(+)-Myrtenyl formateCC1(C)C2CC1C(COC=O)=CC21254.9Standard non polar33892256
(+)-Myrtenyl formateCC1(C)C2CC1C(COC=O)=CC21316.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (+)-Myrtenyl formate EI-B (Non-derivatized)splash10-0006-9200000000-3fdb69148a6dde9d4d4e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (+)-Myrtenyl formate EI-B (Non-derivatized)splash10-0006-9200000000-3fdb69148a6dde9d4d4e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Myrtenyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00a6-9800000000-ef0d5c689992d27305fe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Myrtenyl formate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-Myrtenyl 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 - (+)-Myrtenyl formate 10V, Positive-QTOFsplash10-001r-0900000000-067386f581c4610a42702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 20V, Positive-QTOFsplash10-000i-0900000000-0f6ffa626b2c6de7136b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 40V, Positive-QTOFsplash10-001r-9500000000-4dca13820ac5a18055b62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 10V, Negative-QTOFsplash10-004i-0900000000-aec045f68d257b956bfe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 20V, Negative-QTOFsplash10-0fbc-2900000000-fe5b625bb9cf3891bf5c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 40V, Negative-QTOFsplash10-00xu-3900000000-32c507f1312db92ecec92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 10V, Negative-QTOFsplash10-003r-0900000000-8bd2c51b1c9373c0898a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 20V, Negative-QTOFsplash10-000f-8900000000-b038eb63282e9a2b08e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 40V, Negative-QTOFsplash10-0gc4-1900000000-a37695b426dd68dbb5c22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 10V, Positive-QTOFsplash10-000i-0900000000-265cb870a5c5c22ae6d52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 20V, Positive-QTOFsplash10-000i-0900000000-f6311251338e023b661e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 40V, Positive-QTOFsplash10-014i-0900000000-fd3250412d66b4a0b7012021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB015598
KNApSAcK IDNot Available
Chemspider ID4934572
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429195
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1436271
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.