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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:58 UTC
Update Date2019-07-23 06:12:12 UTC
HMDB IDHMDB0032962
Secondary Accession Numbers
  • HMDB32962
Metabolite Identification
Common NameSecoclausenamide
DescriptionSecoclausenamide is found in fruits. Secoclausenamide is an alkaloid from Clausena lansium (wampee).
Structure
Data?1563862332
SynonymsNot Available
Chemical FormulaC18H21NO3
Average Molecular Weight299.3642
Monoisotopic Molecular Weight299.152143543
IUPAC Name2,3-dihydroxy-N-methyl-3-phenyl-N-(2-phenylethyl)propanamide
Traditional Name2,3-dihydroxy-N-methyl-3-phenyl-N-(2-phenylethyl)propanamide
CAS Registry Number140848-73-3
SMILES
CN(CCC1=CC=CC=C1)C(=O)C(O)C(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C18H21NO3/c1-19(13-12-14-8-4-2-5-9-14)18(22)17(21)16(20)15-10-6-3-7-11-15/h2-11,16-17,20-21H,12-13H2,1H3
InChI KeyNCIQCBQQKSZYHT-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Monosaccharide
  • Tertiary carboxylic acid amide
  • 1,2-diol
  • Carboxamide group
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Aromatic alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point145 - 147 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.89 g/LALOGPS
logP1.81ALOGPS
logP1.92ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)12.07ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area60.77 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity85.65 m³·mol⁻¹ChemAxon
Polarizability32.42 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0a4i-1900000000-c92617b7e2889cd8a4c3JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-004i-2922100000-50932625ea02838466a3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0729000000-e84514127c3e3ce3cc8bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0910000000-9d45e66c4519d8bc9ba3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-d3efb3eca086a4a5ebbcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0690000000-bdbd16080ed42c636e11JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0540-2910000000-49d364afb1da696acf53JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057r-8900000000-f264eef19588a11bc68cJSpectraViewer | 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 IDFDB010948
KNApSAcK IDNot Available
Chemspider ID8600260
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10424832
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.. .