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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:09 UTC
Update Date2019-07-23 06:04:22 UTC
HMDB IDHMDB0029560
Secondary Accession Numbers
  • HMDB29560
Metabolite Identification
Common NameHesperaline
DescriptionHesperaline is found in brassicas. Hesperaline is an alkaloid from seeds of damask violet (Hesperis matronalis Cruciferae
Structure
Data?1563861862
SynonymsNot Available
Chemical FormulaC14H22NO4
Average Molecular Weight268.3288
Monoisotopic Molecular Weight268.154883197
IUPAC Name[2-(3,4-dimethoxybenzoyloxy)ethyl]trimethylazanium
Traditional Name[2-(3,4-dimethoxybenzoyloxy)ethyl]trimethylazanium
CAS Registry Number15797-38-3
SMILES
COC1=C(OC)C=C(C=C1)C(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C14H22NO4/c1-15(2,3)8-9-19-14(16)11-6-7-12(17-4)13(10-11)18-5/h6-7,10H,8-9H2,1-5H3/q+1
InChI KeyIXSHJXHXZYUCPK-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • M-methoxybenzoic acid or derivatives
  • P-methoxybenzoic acid or derivatives
  • Benzoate ester
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Anisole
  • Benzoyl
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point182 - 183 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.008 g/LALOGPS
logP-1.5ALOGPS
logP-2.5ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity84.94 m³·mol⁻¹ChemAxon
Polarizability29.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06ri-9630000000-ec3f3bb1d2f576447aa3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-6490000000-e5be91a7e543a4fb38f6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-9860000000-b89fab1a0d74dcf108eeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9800000000-9453ca88c7097b2363baJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FoodDB IDFDB000713
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12310433
PDB IDNot Available
ChEBI 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.. .