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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:53:37 UTC
Update Date2021-09-23 21:53:37 UTC
HMDB IDHMDB0302933
Secondary Accession NumbersNone
Metabolite Identification
Common NameSabinyl acetate
DescriptionSabinyl acetate, also known as sabinyl acetic acid or sabinyl acetate, (1alpha,3beta,5alpha)-isomer, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Sabinyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Sabinyl acetate can be found in common sage and rosemary, which makes sabinyl acetate a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
Sabinyl acetic acidGenerator
Sabinyl acetate, (1R-(1alpha,3beta,5alpha))-isomerMeSH
Sabinyl acetate, (1alpha,3beta,5alpha)-isomerMeSH
Chemical FormulaC12H18O2
Average Molecular Weight194.2701
Monoisotopic Molecular Weight194.13067982
IUPAC Name4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-yl acetate
Traditional Name1-isopropyl-4-methylidenebicyclo[3.1.0]hexan-3-yl acetate
CAS Registry NumberNot Available
SMILES
CC(C)C12CC1C(=C)C(C2)OC(C)=O
InChI Identifier
InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3
InChI KeyPBWRFXQNNGSAQG-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
  • Thujane 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 effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.94ALOGPS
logP2.07ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.32 m³·mol⁻¹ChemAxon
Polarizability22.19 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
AllCCS[M+H]+144.2132859911
AllCCS[M+H-H2O]+140.34732859911
AllCCS[M+Na]+148.83732859911
AllCCS[M+NH4]+147.80332859911
AllCCS[M-H]-149.32132859911
AllCCS[M+Na-2H]-149.98332859911
AllCCS[M+HCOO]-150.80132859911
DeepCCS[M-2H]-179.35330932474
DeepCCS[M+Na]+154.9230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinyl acetate 10V, Positive-QTOFsplash10-0002-0900000000-9adbe7eb65d8a25b4caf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinyl acetate 20V, Positive-QTOFsplash10-0f7a-2900000000-be5418d59391716583db2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinyl acetate 40V, Positive-QTOFsplash10-0fai-9300000000-1cdfce665b5fa88436ae2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinyl acetate 10V, Negative-QTOFsplash10-0f6x-1900000000-e275ca1dd30f1bb434a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinyl acetate 20V, Negative-QTOFsplash10-0udl-2900000000-d64d9c6626a862b434162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinyl acetate 40V, Negative-QTOFsplash10-0zg3-5900000000-dce9062455696e6fe43a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinyl acetate 10V, Positive-QTOFsplash10-0006-9200000000-5455a5c7cb3cb2a89c792021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinyl acetate 20V, Positive-QTOFsplash10-0006-9300000000-ebb4902d550366e635a22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinyl acetate 40V, Positive-QTOFsplash10-001l-8900000000-5f25c7420c179338e5eb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinyl acetate 10V, Negative-QTOFsplash10-0006-1900000000-6df5d5cdb7066f05bd532021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinyl acetate 20V, Negative-QTOFsplash10-0pb9-8900000000-71cbecee23c9e4a39c252021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sabinyl acetate 40V, Negative-QTOFsplash10-0a4l-9200000000-0d4c41d4cca50d1c1b912021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB006949
KNApSAcK IDC00058715
Chemspider ID85073
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound94266
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available