Record Information
Version1.0
Creation date2010-04-08 22:15:39 UTC
Update date2019-11-26 03:20:17 UTC
Primary IDFDB021360
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAeglin
DescriptionAeglin belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Aeglin.
CAS Number169626-23-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.58 g/LALOGPS
logP-0.03ALOGPS
logP-0.57ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area175.37 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity127.17 m³·mol⁻¹ChemAxon
Polarizability52.18 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC25H34O11
IUPAC name7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}-2H-chromen-2-one
InChI IdentifierInChI=1S/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+
InChI KeyHLXHWKRKFDBAEQ-MDWZMJQESA-N
Isomeric SMILESC\C(=C/COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O
Average Molecular Weight510.5309
Monoisotopic Molecular Weight510.21011193
Classification
Description Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Coumarin
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Pyran
  • Tertiary alcohol
  • Heteroaromatic compound
  • Lactone
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Polyol
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAeglin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9330700000-e2ad38a3a524cbf29b87Spectrum
Predicted GC-MSAeglin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4r-9321025000-4d58919057bde2dc1682Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01pp-0139620000-33eace8ce653ececc4312017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-0639100000-4ebcfe7b38d1a92d1d122017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001s-3945000000-9bf8d3fda6fc2217a8862017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0936560000-8ed8f51479fb7e292c3c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1935100000-7605fab9f8ce5916f68a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-2903000000-97d899bc0d9fa7c48b972017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0223290000-652f93a292d5c37f74a42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-6942610000-a42a29f7576d9012493f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-1911000000-854a4c6094dcb7af84ef2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0229740000-d45770adb549147323332021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0719110000-08ceb2922cc1af5ffbe42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2910100000-e6a21a58fa70f08a0f2a2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41415
CRC / DFC (Dictionary of Food Compounds) IDHGJ58-C:NRN74-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference