Sporamin (CHEM029113)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:56:19 UTC
Update Date2016-11-09 01:18:49 UTC
Accession NumberCHEM029113
Identification
Common NameSporamin
ClassSmall Molecule
DescriptionThe major storage protein of sweet potato tubers Ipomoea batatas accounting for ca. 80% of total soluble protein. Possesses Trypsin inhibiting activity which may have a defense role against tuber damage. Sporamin is found in root vegetables.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H30BrNO4
Average Molecular Mass440.378 g/mol
Monoisotopic Mass439.136 g/mol
CAS Registry NumberNot Available
IUPAC Name(1S,2R,4S,5S)-9-butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide
Traditional Name(1S,2R,4S,5S)-9-butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide
SMILES[Br-].[H]C(CO)(C(=O)OC1([H])C[C@@]2([H])[C@@]3([H])O[C@@]3([H])[C@]([H])(C1)[N+]2(C)CCCC)C1=CC=CC=C1
InChI IdentifierInChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16?,17-,18-,19-,20+,22?;/m0./s1
InChI KeyHOZOZZFCZRXYEK-GXLSIKBRSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Monocyclic benzene moiety
  • Oxazinane
  • Piperidine
  • Morpholine
  • N-alkylpyrrolidine
  • Benzenoid
  • Tetraalkylammonium salt
  • Pyrrolidine
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Ether
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxirane
  • Azacycle
  • Oxacycle
  • Dialkyl ether
  • Carboxylic acid derivative
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Primary alcohol
  • Organic zwitterion
  • Organic salt
  • Organic bromide salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0017 g/LALOGPS
logP-0.6ALOGPS
logP-1.9ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)15.15ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.06 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity109.51 m³·mol⁻¹ChemAxon
Polarizability0 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0935700000-8387c7f9ced26a364c7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fkd-1932100000-e0ccbd935f9ca572803cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc0-4910000000-77e3cc286dc5250d9fedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-0350900000-c7e673a37ee02dcc004aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kft-0951300000-2786da8497cb2529b503Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pka-1930000000-495ca5a651c556b12f5fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303464
FooDB IDFDB013820
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8653
ChEBI IDNot Available
PubChem Compound ID9003
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available