Acidissiminin epoxide (CHEM031969)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:03:11 UTC
Update Date2016-11-09 01:19:22 UTC
Accession NumberCHEM031969
Identification
Common NameAcidissiminin epoxide
ClassSmall Molecule
DescriptionAcidissiminin epoxide is found in beverages. Acidissiminin epoxide is an alkaloid from the fruit of Limonia acidissima (wood apple).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hydroxy-5-oxo-2-phenylcyclohexanecarboxylic acidHMDB
Severine palmitateHMDB
N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-3-methyl-4-(octadecanoyloxy)pent-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidateGenerator
Chemical FormulaC43H65NO5
Average Molecular Mass675.980 g/mol
Monoisotopic Mass675.486 g/mol
CAS Registry Number139083-09-3
IUPAC Name(3E)-1-(3,3-dimethyloxiran-2-yl)-3-methyl-5-{4-[2-(phenylformamido)ethyl]phenoxy}pent-3-en-2-yl octadecanoate
Traditional Name(3E)-1-(3,3-dimethyloxiran-2-yl)-3-methyl-5-{4-[2-(phenylformamido)ethyl]phenoxy}pent-3-en-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC1OC1(C)C)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1
InChI IdentifierInChI=1S/C43H65NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-41(45)48-39(34-40-43(3,4)49-40)35(2)31-33-47-38-28-26-36(27-29-38)30-32-44-42(46)37-23-20-19-21-24-37/h19-21,23-24,26-29,31,39-40H,5-18,22,25,30,32-34H2,1-4H3,(H,44,46)/b35-31+
InChI KeyHFHPIKRMXPBEKX-JSLDZMDGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzamides
Alternative Parents
Substituents
  • Benzamide
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Fatty acid ester
  • Fatty acyl
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility1.7e-05 g/LALOGPS
logP9.99ALOGPS
logP11.45ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)15ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.16 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity201.89 m³·mol⁻¹ChemAxon
Polarizability84.78 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-5896130000-a0fecd25a4d2dec2f7f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ou-0183559000-55791d67351777158140Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-0393111000-92cce12f34bb7afd749dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-2496600000-209a59ef0f414e70c2aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2161309000-ff1c790bf14a55228bf2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-3490101000-d75a17e4cce82e2a691dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-4951000000-3fdd02c941f35dfd086eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1010109000-bf79e28f327cd2821894Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-072l-5789208000-af86fef27b588e58d4ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gvn-0400190000-e806c6ddf042b0cc41e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0003009000-542848a28de4cf472135Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fu-4149608000-01e4ea5e234622947ef1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xu-7290000000-f1d6d9237353dbc2ae2fSpectrum
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 IDHMDB0038620
FooDB IDFDB018014
Phenol Explorer IDNot Available
KNApSAcK IDC00054388
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014617
ChEBI IDNot Available
PubChem Compound ID102275987
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.