Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:20:44 UTC
Update Date2022-03-07 02:56:43 UTC
HMDB IDHMDB0040763
Secondary Accession Numbers
  • HMDB40763
Metabolite Identification
Common NameItalicene ether
DescriptionNeoacrimarine E belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Neoacrimarine E is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Neoacrimarine E has been detected, but not quantified in, citrus. This could make neoacrimarine e a potential biomarker for the consumption of these foods.
Structure
Data?1563863585
Synonyms
ValueSource
(-)-Neoacrimarine-eHMDB
Chemical FormulaC15H24O
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
IUPAC Name2,6,6,10-tetramethyl-7-oxatricyclo[6.4.0.0¹,⁵]dodec-9-ene
Traditional Name2,6,6,10-tetramethyl-7-oxatricyclo[6.4.0.0¹,⁵]dodec-9-ene
CAS Registry Number104188-25-2
SMILES
CC1CCC2C(C)(C)OC3C=C(C)CCC123
InChI Identifier
InChI=1S/C15H24O/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)16-13(15)9-10/h9,11-13H,5-8H2,1-4H3
InChI KeyJGKMDLIITSKWAD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentAcridones
Alternative Parents
Substituents
  • Acridone
  • Pyranocoumarin
  • Linear pyranocoumarin
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Coumarin
  • Dihydroquinolone
  • Chromane
  • Benzopyran
  • Dihydroquinoline
  • 1-benzopyran
  • Anisole
  • Pyranone
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Pyridine
  • Pyran
  • Heteroaromatic compound
  • Vinylogous amide
  • Vinylogous acid
  • Lactone
  • Oxacycle
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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
Water Solubility0.0055 g/LALOGPS
logP3.84ALOGPS
logP3.56ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity67.29 m³·mol⁻¹ChemAxon
Polarizability26.74 ųChemAxon
Number of Rings3ChemAxon
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]+155.1531661259
DarkChem[M-H]-147.85531661259
DeepCCS[M-2H]-191.56430932474
DeepCCS[M+Na]+167.06330932474
AllCCS[M+H]+151.832859911
AllCCS[M+H-H2O]+148.032859911
AllCCS[M+NH4]+155.532859911
AllCCS[M+Na]+156.532859911
AllCCS[M-H]-162.032859911
AllCCS[M+Na-2H]-162.332859911
AllCCS[M+HCOO]-162.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Italicene etherCC1CCC2C(C)(C)OC3C=C(C)CCC1231838.5Standard polar33892256
Italicene etherCC1CCC2C(C)(C)OC3C=C(C)CCC1231519.5Standard non polar33892256
Italicene etherCC1CCC2C(C)(C)OC3C=C(C)CCC1231545.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Italicene ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-4930000000-bb2de96b7f7fcb91bbea2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Italicene ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Italicene ether 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 - Italicene ether 10V, Positive-QTOFsplash10-00di-0190000000-97c81c1fbc4a9d9a0c172015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Italicene ether 20V, Positive-QTOFsplash10-00fr-4960000000-3d70363f3ad8b068e9cd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Italicene ether 40V, Positive-QTOFsplash10-0pvi-9200000000-4963645e42e706a388212015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Italicene ether 10V, Negative-QTOFsplash10-014i-0090000000-b541f2a2df076099d8fb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Italicene ether 20V, Negative-QTOFsplash10-014i-0190000000-0a7acd997520f6a023b02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Italicene ether 40V, Negative-QTOFsplash10-0uxr-0910000000-6aa0813b0c9ea8929e1b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Italicene ether 10V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Italicene ether 20V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Italicene ether 40V, Negative-QTOFsplash10-014i-0190000000-647fa1b2de7b534539e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Italicene ether 10V, Positive-QTOFsplash10-00di-0090000000-a0be1c695aa70f176aed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Italicene ether 20V, Positive-QTOFsplash10-00di-0590000000-6baaa37fc713e48d68212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Italicene ether 40V, Positive-QTOFsplash10-0006-3930000000-a80cb426c5fdc97d1e782021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB020583
KNApSAcK IDC00024221
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102149716
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .