Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:52:12 UTC
Update Date2021-09-23 20:52:12 UTC
HMDB IDHMDB0302812
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-Sabinene hydrate acetate
DescriptionCis-sabinene hydrate acetate is also known as cis-sabinene hydric acid acetic acid. Cis-sabinene hydrate acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-sabinene hydrate acetate can be found in sweet marjoram, which makes cis-sabinene hydrate acetate a potential biomarker for the consumption of this food product.
Structure
Thumb
Synonyms
ValueSource
cis-Sabinene hydric acid acetic acidGenerator
Chemical FormulaC12H20O2
Average Molecular Weight196.29
Monoisotopic Molecular Weight196.146329884
IUPAC Name(2R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl acetate
Traditional Name(2R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-yl acetate
CAS Registry NumberNot Available
SMILES
[H]C12C[C@@]1(CC[C@@]2(C)OC(C)=O)C(C)C
InChI Identifier
InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12+/m1/s1
InChI KeyMYCFGFMJUUNKBN-SAIIYOCFSA-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
logP2.95ALOGPS
logP2.33ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.71 m³·mol⁻¹ChemAxon
Polarizability22.77 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]+144.53532859911
AllCCS[M+H-H2O]+140.73132859911
AllCCS[M+Na]+149.09132859911
AllCCS[M+NH4]+148.07232859911
AllCCS[M-H]-151.15932859911
AllCCS[M+Na-2H]-151.92132859911
AllCCS[M+HCOO]-152.8532859911
DeepCCS[M-2H]-180.18230932474
DeepCCS[M+Na]+155.0330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinene hydrate acetate 10V, Positive-QTOFsplash10-0002-0900000000-38617bb171b87eb2e5432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinene hydrate acetate 20V, Positive-QTOFsplash10-052s-3900000000-f711bc3b03bd22a141622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinene hydrate acetate 40V, Positive-QTOFsplash10-06us-9500000000-d1b39ddc1983fbd8e82e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinene hydrate acetate 10V, Negative-QTOFsplash10-0002-0900000000-fe4df777ec40cb635c8e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinene hydrate acetate 20V, Negative-QTOFsplash10-0udj-2900000000-063babdd61a5fb723aa52016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinene hydrate acetate 40V, Negative-QTOFsplash10-052r-4900000000-3d223656d6b0f0cd2a9f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinene hydrate acetate 10V, Positive-QTOFsplash10-0002-7900000000-e21b4e6d779632917be02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinene hydrate acetate 20V, Positive-QTOFsplash10-0002-9700000000-236361be6539acb379222021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinene hydrate acetate 40V, Positive-QTOFsplash10-000t-2900000000-199842edbd511271c0822021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinene hydrate acetate 10V, Negative-QTOFsplash10-0a4i-9100000000-55574c665fe027ad55d82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinene hydrate acetate 20V, Negative-QTOFsplash10-0a4i-8900000000-0f7ba736bbc20c54dbb32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinene hydrate acetate 40V, Negative-QTOFsplash10-052f-9100000000-88911d289baab58f5b9b2021-10-21Wishart 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 IDFDB006340
KNApSAcK IDC00035258
Chemspider ID4932907
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6427493
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