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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:53:37 UTC
Update Date2022-03-07 02:54:17 UTC
HMDB IDHMDB0034959
Secondary Accession Numbers
  • HMDB34959
Metabolite Identification
Common NameEdulan I
DescriptionEdulan I belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Edulan I has been detected, but not quantified in, fruits. This could make edulan I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Edulan I.
Structure
Data?1563862642
Synonyms
ValueSource
trans-EdulanHMDB
Chemical FormulaC13H20O
Average Molecular Weight192.2973
Monoisotopic Molecular Weight192.151415262
IUPAC Name2,5,5,8a-tetramethyl-3,5,6,8a-tetrahydro-2H-1-benzopyran
Traditional Name2,5,5,8a-tetramethyl-3,6-dihydro-2H-1-benzopyran
CAS Registry Number41678-29-9
SMILES
CC1CC=C2C(C)(C)CC=CC2(C)O1
InChI Identifier
InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3
InChI KeyHUXGOQHTDHIKSS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub ClassNot Available
Direct ParentBenzopyrans
Alternative Parents
Substituents
  • Benzopyran
  • Pyran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility11.62 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.062 g/LALOGPS
logP4.47ALOGPS
logP3.01ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.18 m³·mol⁻¹ChemAxon
Polarizability23.1 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]+145.98431661259
DarkChem[M-H]-141.78931661259
DeepCCS[M+H]+148.51730932474
DeepCCS[M-H]-146.15930932474
DeepCCS[M-2H]-181.05430932474
DeepCCS[M+Na]+156.36330932474
AllCCS[M+H]+141.932859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+145.932859911
AllCCS[M+Na]+147.032859911
AllCCS[M-H]-150.632859911
AllCCS[M+Na-2H]-151.332859911
AllCCS[M+HCOO]-152.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Edulan ICC1CC=C2C(C)(C)CC=CC2(C)O11524.9Standard polar33892256
Edulan ICC1CC=C2C(C)(C)CC=CC2(C)O11133.0Standard non polar33892256
Edulan ICC1CC=C2C(C)(C)CC=CC2(C)O11292.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Edulan I GC-MS (Non-derivatized) - 70eV, Positivesplash10-02l0-1900000000-30be7be6ff36791ff5ba2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Edulan I 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 - Edulan I 10V, Positive-QTOFsplash10-0006-0900000000-eaefc3e262efdbf77cd62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulan I 20V, Positive-QTOFsplash10-0006-4900000000-d72ef614ebb6e9c052af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulan I 40V, Positive-QTOFsplash10-0frx-9300000000-c230697bbc05cb3bdd4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulan I 10V, Negative-QTOFsplash10-0006-0900000000-c11c90ebaea589e488472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulan I 20V, Negative-QTOFsplash10-0006-1900000000-16642198f8e18f97e8a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulan I 40V, Negative-QTOFsplash10-0570-3900000000-465344f44dedd1d523c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulan I 10V, Positive-QTOFsplash10-0006-0900000000-bf658fdf6dfce9f074e12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulan I 20V, Positive-QTOFsplash10-03di-4900000000-6f68b61fd8c22f5e56152021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulan I 40V, Positive-QTOFsplash10-03fu-9700000000-3d686903d169a681ec9d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulan I 10V, Negative-QTOFsplash10-0006-0900000000-14436e4d9ff8d032db542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulan I 20V, Negative-QTOFsplash10-0006-0900000000-af4f1939137126c6d66d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulan I 40V, Negative-QTOFsplash10-000x-0900000000-6f978c2c05d769de471a2021-09-25Wishart 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 IDFDB013553
KNApSAcK IDC00035586
Chemspider ID454506
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521066
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1637171
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.. .