Dihydroxyacidissiminol (CHEM033934)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:32:28 UTC
Update Date2016-11-09 01:21:02 UTC
Accession NumberCHEM033934
Identification
Common NameDihydroxyacidissiminol
ClassSmall Molecule
DescriptionDihydroxyacidissiminol is found in beverages. Dihydroxyacidissiminol is an alkaloid from fruits of Limonia acidissima (wood apple).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[2-(4-{[(2E)-4,6,7-trihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidateHMDB
Chemical FormulaC25H33NO5
Average Molecular Mass427.533 g/mol
Monoisotopic Mass427.236 g/mol
CAS Registry Number160387-10-0
IUPAC NameN-[2-(4-{[(2E)-4,6,7-trihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}phenyl)ethyl]benzamide
Traditional NameN-[2-(4-{[(2E)-4,6,7-trihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}phenyl)ethyl]benzamide
SMILESC\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O)C(C)(C)O
InChI IdentifierInChI=1S/C25H33NO5/c1-18(22(27)17-23(28)25(2,3)30)14-16-31-21-11-9-19(10-12-21)13-15-26-24(29)20-7-5-4-6-8-20/h4-12,14,22-23,27-28,30H,13,15-17H2,1-3H3,(H,26,29)/b18-14+
InChI KeyGDCAKUNBXRNADM-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
  • Tertiary alcohol
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Polyol
  • Ether
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.0066 g/LALOGPS
logP2.82ALOGPS
logP2.48ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.69ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.02 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity122.6 m³·mol⁻¹ChemAxon
Polarizability48.78 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9625400000-f9b0cdaf1918add7b3a6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-056r-4921055000-cbbc83653f94970ff1ffSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08i3-0719800000-9c812e389f658082be81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4945100000-62e272ac6a50fb5f58a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7931000000-465b78356fbb05c45dfeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1234900000-d941a5248ca6a7edccecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-6794200000-1f50ffca06612085be37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-8920000000-f317499790f33852059cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-2449600000-4117fe659ae02ba04548Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-4349100000-7f7f206205d675f01e41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dl-3910000000-e30d5997bc4b24dbb961Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1110900000-f28d2db85b70fdf87038Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9113100000-91671de9173e284ae201Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9431000000-d327dc9c8039ab6633faSpectrum
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 IDHMDB0040792
FooDB IDFDB020608
Phenol Explorer IDNot Available
KNApSAcK IDC00054392
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015028
ChEBI ID175474
PubChem Compound ID101676196
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.