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Showing Compound Safficinolide (FDB020154)

Record Information
Version1.0
Creation date2010-04-08 22:14:50 UTC
Update date2019-11-26 03:18:32 UTC
Primary IDFDB020154
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSafficinolide
DescriptionSafficinolide belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that are 1-benzopyran carrying an oxo group at the 2-position. Safficinolide has been detected, but not quantified in, several different foods, such as green tea, teas (Camellia sinensis), herbs and spices, herbal tea, and black tea. This could make safficinolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Safficinolide.
CAS Number153660-18-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP3.75ALOGPS
logP4.37ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)8.51ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity94.02 m³·mol⁻¹ChemAxon
Polarizability36.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H24O5
IUPAC name4-hydroxy-7,7-dimethyl-6-oxo-3-(propan-2-yl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,10a-dicarbaldehyde
InChI IdentifierInChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)14-16(15(13)23)25-18(24)17-19(3,4)6-5-7-20(14,17)10-22/h8-11,17,23H,5-7H2,1-4H3
InChI KeyVBEKTSBYXBBXEO-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=C(O)C2=C(C(C=O)=C1)C1(CCCC(C)(C)C1C(=O)O2)C=O
Average Molecular Weight344.4016
Monoisotopic Molecular Weight344.162373878
Classification
Description Belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that are 1-benzopyran carrying an oxo group at the 2-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class3,4-dihydrocoumarins
Sub ClassNot Available
Direct Parent3,4-dihydrocoumarins
Alternative Parents
Substituents
  • 3,4-dihydrocoumarin
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Aryl-aldehyde
  • Benzenoid
  • Lactone
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aldehyde
  • Organic oxygen compound
  • 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-MSSafficinolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0i29-0109000000-5f918d326227e91979bfSpectrum
Predicted GC-MSSafficinolide, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udr-2319400000-0a394bc1c22dce5ce54cSpectrum
Predicted GC-MSSafficinolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafficinolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-3be2be958f42a15e2e672017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gdj-1229000000-a6ae87096da9d6a002c12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-7914000000-bee307344ff2c123b2322017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0029000000-b0dc6fa102bbb2edb6e52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kg-0249000000-54f7c264a9c1d9d22ec42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-045i-0921000000-0aa554a4dd86592ce5a82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-17d008ed064cb6dd1d3e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0092000000-a6ef07519828ff7499602021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0971000000-4f7c981b65102eb55dc52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-e4d2bba94b960fbf21ce2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0029000000-740d9722751498e7626e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0553-5961000000-bf8019c6536d52d072e62021-09-22View 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 IDHMDB40421
CRC / DFC (Dictionary of Food Compounds) IDMKZ17-W:MKZ17-W
EAFUS IDNot Available
Dr. Duke IDSAFFICINOLIDE
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).