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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:24:43 UTC
Update Date2023-02-21 17:28:28 UTC
HMDB IDHMDB0040823
Secondary Accession Numbers
  • HMDB40823
Metabolite Identification
Common Name(S)-11,12,13-Trinor-7-calamenone
Description(S)-11,12,13-Trinor-7-calamenone belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane (S)-11,12,13-Trinor-7-calamenone has been detected, but not quantified in, root vegetables. This could make (S)-11,12,13-trinor-7-calamenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-11,12,13-Trinor-7-calamenone.
Structure
Data?1677000508
SynonymsNot Available
Chemical FormulaC12H14O
Average Molecular Weight174.239
Monoisotopic Molecular Weight174.10446507
IUPAC Name4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
Traditional Name4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
CAS Registry Number155748-76-8
SMILES
CC1CCC(=O)C2=CC(C)=CC=C12
InChI Identifier
InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3
InChI KeySQESYXTWWGWCFK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • Aryl alkyl ketone
  • Aryl ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic 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 Solubility53.04 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.88ALOGPS
logP3.08ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.57ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity53.92 m³·mol⁻¹ChemAxon
Polarizability20.18 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]+139.77231661259
DarkChem[M-H]-137.18631661259
DeepCCS[M-2H]-174.55130932474
DeepCCS[M+Na]+150.09430932474
AllCCS[M+H]+136.032859911
AllCCS[M+H-H2O]+131.532859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.432859911
AllCCS[M-H]-141.532859911
AllCCS[M+Na-2H]-142.032859911
AllCCS[M+HCOO]-142.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-11,12,13-Trinor-7-calamenoneCC1CCC(=O)C2=CC(C)=CC=C122258.5Standard polar33892256
(S)-11,12,13-Trinor-7-calamenoneCC1CCC(=O)C2=CC(C)=CC=C121536.0Standard non polar33892256
(S)-11,12,13-Trinor-7-calamenoneCC1CCC(=O)C2=CC(C)=CC=C121558.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-11,12,13-Trinor-7-calamenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-052b-1900000000-068ed35355ad6f8eb8b72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-11,12,13-Trinor-7-calamenone 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 - (S)-11,12,13-Trinor-7-calamenone 10V, Positive-QTOFsplash10-004i-0900000000-845b3d511a88cd25bd002015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-11,12,13-Trinor-7-calamenone 20V, Positive-QTOFsplash10-05r0-2900000000-3f5c5c8954fee3dbf5922015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-11,12,13-Trinor-7-calamenone 40V, Positive-QTOFsplash10-05mo-9800000000-37ec55543652ccb52b6e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-11,12,13-Trinor-7-calamenone 10V, Negative-QTOFsplash10-00di-0900000000-76a1ae831f45f91da4702015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-11,12,13-Trinor-7-calamenone 20V, Negative-QTOFsplash10-00di-0900000000-c41e69258aab2f209d652015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-11,12,13-Trinor-7-calamenone 40V, Negative-QTOFsplash10-052f-3900000000-bd2dfebcbc04d686f5b72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-11,12,13-Trinor-7-calamenone 10V, Negative-QTOFsplash10-00di-0900000000-7e348a3518409b2410fd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-11,12,13-Trinor-7-calamenone 20V, Negative-QTOFsplash10-00di-0900000000-a2818572ee40358366042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-11,12,13-Trinor-7-calamenone 40V, Negative-QTOFsplash10-0006-5900000000-a7d96684e696bb08a32c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-11,12,13-Trinor-7-calamenone 10V, Positive-QTOFsplash10-004i-0900000000-92c23d6919131ddb4b3e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-11,12,13-Trinor-7-calamenone 20V, Positive-QTOFsplash10-004i-1900000000-09aca0af15a5f4c944452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-11,12,13-Trinor-7-calamenone 40V, Positive-QTOFsplash10-00kf-9800000000-799b63887f186c12fc552021-09-22Wishart 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
  • 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 IDFDB021512
KNApSAcK IDNot Available
Chemspider ID4475869
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5316902
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1081671
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.. .