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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:20:18 UTC
Update Date2022-03-07 02:54:07 UTC
HMDB IDHMDB0034491
Secondary Accession Numbers
  • HMDB34491
Metabolite Identification
Common Name(±)-Camphoric acid
Description(±)-Camphoric acid, also known as (±)-camphate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups (±)-Camphoric acid has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make (±)-camphoric acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (±)-Camphoric acid.
Structure
Data?1563862570
Synonyms
ValueSource
(±)-camphateGenerator
(±)-camphic acidGenerator
(+/-)-camphoric acidHMDB
1,2,2-Trimethyl-1,3-cyclopentanedicarboxylic acidHMDB
1,2,2-Trimethyl-cis-1,3-cyclopentanedicarboxylic acidHMDB
1,2,2-Trimethylcyclopentane-1,3-dicarboxylic acidHMDB
Camphoric acidHMDB
cis-(1)-Camphoric acidHMDB
D-Camphoric acidHMDB
dextro-Camphoric acidHMDB
1,2,2-Trimethylcyclopentane-1,3-dicarboxylateGenerator
Chemical FormulaC10H16O4
Average Molecular Weight200.2316
Monoisotopic Molecular Weight200.104859
IUPAC Name1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
Traditional Namecamphoric acid
CAS Registry Number5394-83-2
SMILES
CC1(C)C(CCC1(C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChI KeyLSPHULWDVZXLIL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point202 - 203 °CNot Available
Boiling Point311.00 to 312.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility3.4 mg/mL at 20 °CNot Available
LogP1.335 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility13.7 g/LALOGPS
logP1.51ALOGPS
logP1.81ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.07ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.01 m³·mol⁻¹ChemAxon
Polarizability20.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.84931661259
DarkChem[M-H]-138.32431661259
DeepCCS[M+H]+143.10730932474
DeepCCS[M-H]-139.43330932474
DeepCCS[M-2H]-176.70330932474
DeepCCS[M+Na]+152.24230932474
AllCCS[M+H]+143.532859911
AllCCS[M+H-H2O]+139.732859911
AllCCS[M+NH4]+147.132859911
AllCCS[M+Na]+148.132859911
AllCCS[M-H]-145.232859911
AllCCS[M+Na-2H]-146.132859911
AllCCS[M+HCOO]-147.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-Camphoric acidCC1(C)C(CCC1(C)C(O)=O)C(O)=O2556.0Standard polar33892256
(??)-Camphoric acidCC1(C)C(CCC1(C)C(O)=O)C(O)=O1448.7Standard non polar33892256
(??)-Camphoric acidCC1(C)C(CCC1(C)C(O)=O)C(O)=O1666.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(??)-Camphoric acid,1TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC(C(=O)O)C1(C)C1616.4Semi standard non polar33892256
(??)-Camphoric acid,1TMS,isomer #2CC1(C(=O)O)CCC(C(=O)O[Si](C)(C)C)C1(C)C1641.6Semi standard non polar33892256
(??)-Camphoric acid,2TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)C1(C)C1639.2Semi standard non polar33892256
(??)-Camphoric acid,1TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC(C(=O)O)C1(C)C1891.7Semi standard non polar33892256
(??)-Camphoric acid,1TBDMS,isomer #2CC1(C(=O)O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)C1(C)C1911.4Semi standard non polar33892256
(??)-Camphoric acid,2TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC(C(=O)O[Si](C)(C)C(C)(C)C)C1(C)C2114.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (±)-Camphoric acid CI-B (Non-derivatized)splash10-0002-0910000000-4b5734e092d1c0ccfefc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-Camphoric acid EI-B (Non-derivatized)splash10-0ap0-9500000000-2870c01c3ad0bda7f8b62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-Camphoric acid CI-B (Non-derivatized)splash10-0002-0910000000-4b5734e092d1c0ccfefc2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-Camphoric acid EI-B (Non-derivatized)splash10-0ap0-9500000000-2870c01c3ad0bda7f8b62018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Camphoric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zfu-7900000000-c997fa27a121ee6aa46f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Camphoric acid GC-MS (2 TMS) - 70eV, Positivesplash10-00bi-9152000000-a2187a9a55be94c6b6d92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Camphoric acid 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 - (±)-Camphoric acid 10V, Positive-QTOFsplash10-0zgi-0940000000-88a53402015e57f79b702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Camphoric acid 20V, Positive-QTOFsplash10-0a4i-3900000000-e73e2885f315a741507e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Camphoric acid 40V, Positive-QTOFsplash10-0bt9-7900000000-4f41373486dc2c9a051d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Camphoric acid 10V, Negative-QTOFsplash10-052b-0900000000-d72cf46d5190829bf54a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Camphoric acid 20V, Negative-QTOFsplash10-0a4i-0900000000-182945f2d01d08727e272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Camphoric acid 40V, Negative-QTOFsplash10-0bti-4900000000-a80ef0fccb8e1e5fd5da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Camphoric acid 10V, Negative-QTOFsplash10-0002-0900000000-fa427eab6ea1e828695b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Camphoric acid 20V, Negative-QTOFsplash10-0a4i-0900000000-52b844a98f473ef489662021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Camphoric acid 40V, Negative-QTOFsplash10-0002-2900000000-250fe2ee25c8041afcad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Camphoric acid 10V, Positive-QTOFsplash10-0a4i-0920000000-65374e383612cac1acf72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Camphoric acid 20V, Positive-QTOFsplash10-0aor-4900000000-12423fdf14e8996b908d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Camphoric acid 40V, Positive-QTOFsplash10-0a4i-9400000000-60f0ee5de3a1bd59595a2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB012984
KNApSAcK IDNot Available
Chemspider ID20198
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21491
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1389271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. WULLEN H: [Study of diethanolamine combined with dextrocamphoric acid and with the mono-camphoric ether of p-tolylmethylcarbinol]. J Pharm Belg. 1952 Jul-Aug;7(7-8):354-60. [PubMed:12991202 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .