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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:22 UTC
Update Date2023-02-21 17:22:59 UTC
HMDB IDHMDB0033033
Secondary Accession Numbers
  • HMDB33033
Metabolite Identification
Common Name(R)-3,7-Dimethyl-5-indanecarboxylic acid
Description(R)-3,7-Dimethyl-5-indanecarboxylic acid belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Based on a literature review a significant number of articles have been published on (R)-3,7-Dimethyl-5-indanecarboxylic acid.
Structure
Data?1677000179
Synonyms
ValueSource
(R)-3,7-Dimethyl-5-indanecarboxylateGenerator
3,7-Dimethyl-2,3-dihydro-1H-indene-5-carboxylateHMDB
Chemical FormulaC12H14O2
Average Molecular Weight190.2384
Monoisotopic Molecular Weight190.099379692
IUPAC Name3,7-dimethyl-2,3-dihydro-1H-indene-5-carboxylic acid
Traditional Name3,7-dimethyl-2,3-dihydro-1H-indene-5-carboxylic acid
CAS Registry Number217802-61-4
SMILES
CC1CCC2=C1C=C(C=C2C)C(O)=O
InChI Identifier
InChI=1S/C12H14O2/c1-7-3-4-10-8(2)5-9(12(13)14)6-11(7)10/h5-7H,3-4H2,1-2H3,(H,13,14)
InChI KeyYGZDWJVKOQPZDX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassNot Available
Direct ParentIndanes
Alternative Parents
Substituents
  • Indane
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • 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
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point153 - 155 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP2.88ALOGPS
logP3.44ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.24ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.79 m³·mol⁻¹ChemAxon
Polarizability21.34 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]+143.52531661259
DarkChem[M-H]-141.56531661259
DeepCCS[M+H]+142.56330932474
DeepCCS[M-H]-138.73530932474
DeepCCS[M-2H]-176.10330932474
DeepCCS[M+Na]+151.64230932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+136.832859911
AllCCS[M+NH4]+145.032859911
AllCCS[M+Na]+146.132859911
AllCCS[M-H]-144.532859911
AllCCS[M+Na-2H]-144.932859911
AllCCS[M+HCOO]-145.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-3,7-Dimethyl-5-indanecarboxylic acidCC1CCC2=C1C=C(C=C2C)C(O)=O2912.1Standard polar33892256
(R)-3,7-Dimethyl-5-indanecarboxylic acidCC1CCC2=C1C=C(C=C2C)C(O)=O1694.3Standard non polar33892256
(R)-3,7-Dimethyl-5-indanecarboxylic acidCC1CCC2=C1C=C(C=C2C)C(O)=O1743.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-3,7-Dimethyl-5-indanecarboxylic acid,1TMS,isomer #1CC1=CC(C(=O)O[Si](C)(C)C)=CC2=C1CCC2C1761.9Semi standard non polar33892256
(R)-3,7-Dimethyl-5-indanecarboxylic acid,1TBDMS,isomer #1CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1CCC2C2005.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-024i-0900000000-6711296252707d3888be2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-006t-8980000000-3a21bc0479e88e4623c32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic 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 - (R)-3,7-Dimethyl-5-indanecarboxylic acid 10V, Positive-QTOFsplash10-0006-0900000000-c08f32be65c297a31d672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 20V, Positive-QTOFsplash10-006w-0900000000-f0cdd603363d7f4e18ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 40V, Positive-QTOFsplash10-0gb9-4900000000-cf5a146faa5722fe83f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 10V, Negative-QTOFsplash10-000i-0900000000-67fc670dc8859fc47aa62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 20V, Negative-QTOFsplash10-000b-0900000000-5d28316b0d8260a4cc082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 40V, Negative-QTOFsplash10-00ov-1900000000-36fc74e2fcf9676b72a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 10V, Negative-QTOFsplash10-000i-0900000000-f778b0a41733b7c667b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 20V, Negative-QTOFsplash10-000j-0900000000-909593b94cdc8db032ea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 40V, Negative-QTOFsplash10-00ou-1900000000-4f8c916da896f037b28d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 10V, Positive-QTOFsplash10-006w-0900000000-26f0113eb4aa61259f092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 20V, Positive-QTOFsplash10-0007-0900000000-af0a0f8acac97af4c5512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-5-indanecarboxylic acid 40V, Positive-QTOFsplash10-0fb9-2900000000-f542dfe912954d1c2fbf2021-09-22Wishart 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+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 IDFDB011025
KNApSAcK IDNot Available
Chemspider ID8973056
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10797750
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.. .