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Showing Compound Asacoumarin A (FDB012203)

Record Information
Version1.0
Creation date2010-04-08 22:10:03 UTC
Update date2019-11-26 03:06:23 UTC
Primary IDFDB012203
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAsacoumarin A
DescriptionAsacoumarin A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Asacoumarin A.
CAS Number122617-02-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0042 g/LALOGPS
logP3.93ALOGPS
logP3.84ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)14.36ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity117.77 m³·mol⁻¹ChemAxon
Polarizability44.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC24H30O5
IUPAC name7-{[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}-2H-chromen-2-one
InChI IdentifierInChI=1S/C24H30O5/c1-16(2)5-9-22(26)18(4)14-20(25)13-17(3)11-12-28-21-8-6-19-7-10-24(27)29-23(19)15-21/h5-8,10-11,14-15,20,22,25-26H,9,12-13H2,1-4H3/b17-11+,18-14-
InChI KeyNFXNEAJDYTXPLG-FPMGOWAVSA-N
Isomeric SMILESCC(C)=CCC(O)C(\C)=C/C(O)C\C(C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1
Average Molecular Weight398.492
Monoisotopic Molecular Weight398.20932407
Classification
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Sesquiterpenoid
  • Farsesane sesquiterpenoid
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Fatty alcohol
  • Pyranone
  • Alkyl aryl ether
  • Benzenoid
  • Fatty acyl
  • Pyran
  • Heteroaromatic compound
  • Secondary alcohol
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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-MSAsacoumarin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ls-8889000000-b4dc1bc07d2d87b62aadSpectrum
Predicted GC-MSAsacoumarin A, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-9232650000-80b1202b61b58d773295Spectrum
Predicted GC-MSAsacoumarin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAsacoumarin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0229000000-98a7c3168513c33209a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03yr-1985000000-90727c14b874730cdc4e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0400-6930000000-45e41672deee17938f882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0309000000-e3e6565f40a095a1aeef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0913000000-8e90fa7200fca0dc7c0c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-1900000000-34673a10e8028f8c7c3d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-0409000000-6451e2be12d4baa73dcd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0901000000-ec0cb9251228784f9c692021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-0900000000-2230d03754e361bd99432021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0339000000-50247d122c277c3c68b02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4937000000-ce747849468e7924d4532021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-8943000000-0a203c1095e840d5af152021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID275651
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33972
CRC / DFC (Dictionary of Food Compounds) IDCMC11-N:HFB96-R
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
Processing...
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