Acidissiminol epoxide (CHEM033935)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:32:30 UTC
Update Date2016-11-09 01:21:02 UTC
Accession NumberCHEM033935
Identification
Common NameAcidissiminol epoxide
ClassSmall Molecule
DescriptionAcidissiminol epoxide is found in beverages. Acidissiminol epoxide is an alkaloid from fruits of Limonia acidissima (wood apple).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
SeverineHMDB
Severin protein, dictyosteliumMeSH, HMDB
N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidateGenerator
SeverinMeSH
Chemical FormulaC25H31NO4
Average Molecular Mass409.518 g/mol
Monoisotopic Mass409.225 g/mol
CAS Registry Number139165-01-8
IUPAC NameN-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide
Traditional NameN-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide
SMILESC\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC1OC1(C)C
InChI IdentifierInChI=1S/C25H31NO4/c1-18(22(27)17-23-25(2,3)30-23)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)/b18-14+
InChI KeyQQKKFVXSQXUHPI-NBVRZTHBSA-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
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • 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 Solubility0.0018 g/LALOGPS
logP3.74ALOGPS
logP3.64ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)14.4ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area71.09 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity119.09 m³·mol⁻¹ChemAxon
Polarizability47.37 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-4935000000-3c3bd356922ad5ed1daaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-5932200000-d033a82e42abb50aae8aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06xx-1839400000-7e707efdcf038a3ce997Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4944000000-bf92fc041ea400fa3d53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9820000000-7a0a331312bf3f56b1dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-4142900000-de3394d9ddebd72065ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-8692100000-e80cf0febd6c89e80b68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fu-9820000000-4e626af31c25f7ceebd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03kl-1449500000-ed1486e709bd707e61aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1019000000-582e01cc726c5270463aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-4911000000-1a390ef5aea35f97b9f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0020900000-927af643c699fa949978Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-8435900000-ed36bf3c357a94855c61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9440200000-c1e97e5c9c9a675fb47bSpectrum
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 IDHMDB0040793
FooDB IDFDB020609
Phenol Explorer IDNot Available
KNApSAcK IDC00054390
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4515560
ChEBI ID175287
PubChem Compound ID5363185
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.