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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:11:26 UTC
Update Date2021-09-24 00:11:26 UTC
HMDB IDHMDB0303206
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-Camphor
Description(+)-camphor, also known as formosa camphor or 2-bornanone, 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. Thus, (+)-camphor is considered to be an isoprenoid lipid molecule (+)-camphor is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (+)-camphor is a bitter, camphor, and herbal tasting compound and can be found in a number of food items such as sugar apple, sunflower, fennel, and cardamom, which makes (+)-camphor a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
2-BornanoneChEBI
2-CamphanoneChEBI
2-Keto-1,7,7-trimethylnorcamphaneChEBI
Formosa camphorChEBI
Gum camphorChEBI
Japan camphorChEBI
KampferChEBI
Laurel camphorChEBI
Root bark oilChEBI
Spirit OF camphorChEBI
DL-CamphorKegg
Camphor, (1R)-isomerMeSH
Camphor, (+-)-isomerMeSH
Camphor, (1S)-isomerMeSH
CamphorKEGG
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Traditional Namecamphor
CAS Registry NumberNot Available
SMILES
CC1(C)C2CCC1(C)C(=O)C2
InChI Identifier
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
InChI KeyDSSYKIVIOFKYAU-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
  • Bornane monoterpenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Biological roleIndustrial application
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
logP2.85ALOGPS
logP2.55ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.49 m³·mol⁻¹ChemAxon
Polarizability17.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+132.06932859911
AllCCS[M+H-H2O]+127.76132859911
AllCCS[M+Na]+137.24232859911
AllCCS[M+NH4]+136.08432859911
AllCCS[M-H]-135.65232859911
AllCCS[M+Na-2H]-136.92532859911
AllCCS[M+HCOO]-138.38732859911
DeepCCS[M+H]+142.24430932474
DeepCCS[M-H]-139.03930932474
DeepCCS[M-2H]-175.97230932474
DeepCCS[M+Na]+151.40730932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Camphor,1TMS,isomer #1CC12CCC(C=C1O[Si](C)(C)C)C2(C)C1266.3Semi standard non polar33892256
D-Camphor,1TMS,isomer #1CC12CCC(C=C1O[Si](C)(C)C)C2(C)C1242.6Standard non polar33892256
D-Camphor,1TMS,isomer #1CC12CCC(C=C1O[Si](C)(C)C)C2(C)C1349.8Standard polar33892256
D-Camphor,1TBDMS,isomer #1CC12CCC(C=C1O[Si](C)(C)C(C)(C)C)C2(C)C1510.5Semi standard non polar33892256
D-Camphor,1TBDMS,isomer #1CC12CCC(C=C1O[Si](C)(C)C(C)(C)C)C2(C)C1377.7Standard non polar33892256
D-Camphor,1TBDMS,isomer #1CC12CCC(C=C1O[Si](C)(C)C(C)(C)C)C2(C)C1504.9Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Camphor 10V, Positive-QTOFsplash10-0udi-0900000000-4cafcac5e85025eeaec82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Camphor 20V, Positive-QTOFsplash10-0udi-0900000000-17669f71449bccac9c8d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Camphor 40V, Positive-QTOFsplash10-014r-6900000000-c20f4b32cffb282dfffc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Camphor 10V, Negative-QTOFsplash10-0udi-0900000000-870908e69f6481ec31c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Camphor 20V, Negative-QTOFsplash10-0udi-0900000000-1949b2aa08f3b1e304ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Camphor 40V, Negative-QTOFsplash10-059f-4900000000-44e9c7b01eae3def86c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Camphor 10V, Positive-QTOFsplash10-0a4i-2900000000-2cd9a6a2424beb982a182021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Camphor 20V, Positive-QTOFsplash10-0006-9400000000-4ee1adf4cbd54fc7cd692021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Camphor 40V, Positive-QTOFsplash10-0006-9000000000-384dbbf2dde45bc0a2a42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Camphor 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Camphor 20V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Camphor 40V, Negative-QTOFsplash10-0uea-0900000000-b2916f33f5615842d1b42021-10-21Wishart 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 IDFDB029685
KNApSAcK IDC00000819
Chemspider ID2441
KEGG Compound IDC18369
BioCyc IDCamphor
BiGG IDNot Available
Wikipedia LinkCamphor
METLIN IDNot Available
PubChem Compound2537
PDB IDNot Available
ChEBI ID36773
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1056901
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available