Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:20:01 UTC
Update Date2021-10-13 07:10:15 UTC
HMDB IDHMDB0038051
Secondary Accession Numbers
  • HMDB38051
Metabolite Identification
Common Namealpha-Terpinyl anthranilate
Descriptionalpha-Terpinyl anthranilate, also known as a-terpinyl anthranilic acid, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on alpha-Terpinyl anthranilate.
Structure
Data?1563863133
Synonyms
ValueSource
a-Terpinyl anthranilateGenerator
a-Terpinyl anthranilic acidGenerator
alpha-Terpinyl anthranilic acidGenerator
Α-terpinyl anthranilateGenerator
Α-terpinyl anthranilic acidGenerator
1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl anthranilateHMDB
FEMA 3048HMDB
P-Menth-1-en-8-yl 2-aminobenzoateHMDB
P-Menth-1-en-8-yl anthranilateHMDB
P-Mentha-1-en-8-yl 2-aminobenzoateHMDB
Terpinyl 2-aminobenzoateHMDB
Terpinyl anthranilateHMDB
Terpinyl O-aminobenzoateHMDB
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 2-aminobenzoic acidGenerator
Chemical FormulaC17H23NO2
Average Molecular Weight273.37
Monoisotopic Molecular Weight273.172878985
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-aminobenzoate
Traditional Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-aminobenzoate
CAS Registry Number14481-52-8
SMILES
CC1=CCC(CC1)C(C)(C)OC(=O)C1=CC=CC=C1N
InChI Identifier
InChI=1S/C17H23NO2/c1-12-8-10-13(11-9-12)17(2,3)20-16(19)14-6-4-5-7-15(14)18/h4-8,13H,9-11,18H2,1-3H3
InChI KeyUHUIKPAIJHOKNF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • Aromatic monoterpenoid
  • Benzoate ester
  • Monocyclic monoterpenoid
  • P-menthane monoterpenoid
  • Benzoic acid or derivatives
  • Aniline or substituted anilines
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point365.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.084 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.608 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP10(4.77) g/LALOGPS
logP10(4.49) g/LChemAxon
logS10(-4.4) g/LALOGPS
pKa (Strongest Acidic)19.39ChemAxon
pKa (Strongest Basic)2.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity82.98 m³·mol⁻¹ChemAxon
Polarizability30.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+166.19931661259
DarkChem[M-H]-163.88731661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Terpinyl anthranilate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-7900000000-76af6be5279687cd16792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Terpinyl anthranilate 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 - alpha-Terpinyl anthranilate 10V, Positive-QTOFsplash10-00di-1490000000-36f4fd7cdfc5d7502b362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinyl anthranilate 20V, Positive-QTOFsplash10-00dr-6930000000-82cbca0213e059f39e172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinyl anthranilate 40V, Positive-QTOFsplash10-0g6r-9300000000-deea19e80fb0f36be0e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinyl anthranilate 10V, Negative-QTOFsplash10-00di-2390000000-af0daa0a2de322f256982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinyl anthranilate 20V, Negative-QTOFsplash10-006x-9770000000-67e89ec58c870dac36b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinyl anthranilate 40V, Negative-QTOFsplash10-000f-9700000000-994b805febfef85a5f5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinyl anthranilate 10V, Negative-QTOFsplash10-0076-9580000000-3b41f69d218e21083e642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinyl anthranilate 20V, Negative-QTOFsplash10-00dl-4090000000-e19c7f17c9576176c19d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinyl anthranilate 40V, Negative-QTOFsplash10-0006-9100000000-d8cd0a583bd65a41004e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinyl anthranilate 10V, Positive-QTOFsplash10-00di-0390000000-af028b0f132dbb350d152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinyl anthranilate 20V, Positive-QTOFsplash10-00dr-2920000000-4e1adf5d162ac4a6788e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinyl anthranilate 40V, Positive-QTOFsplash10-0006-9500000000-28cd059559bdf85dbad62021-09-24Wishart 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 IDFDB017262
KNApSAcK IDNot Available
Chemspider ID55638
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61746
PDB IDNot Available
ChEBI ID173944
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034821
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.