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Showing Compound Celereoside (FDB018524)

Record Information
Version1.0
Creation date2010-04-08 22:13:46 UTC
Update date2019-11-26 03:16:16 UTC
Primary IDFDB018524
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCelereoside
DescriptionCelereoside belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Celereoside has been detected, but not quantified in, green vegetables and wild celeries (Apium graveolens). This could make celereoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Celereoside.
CAS Number74608-59-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.25 g/LALOGPS
logP0.02ALOGPS
logP-0.34ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)7.74ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity100.74 m³·mol⁻¹ChemAxon
Polarizability41.95 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H24O10
IUPAC name4-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
InChI IdentifierInChI=1S/C20H24O10/c1-20(2,30-19-18(26)17(25)16(24)12(7-21)29-19)13-5-9-11(27-13)6-10-8(15(9)23)3-4-14(22)28-10/h3-4,6,12-13,16-19,21,23-26H,5,7H2,1-2H3
InChI KeyJMWIRXQFQXREAB-UHFFFAOYSA-N
Isomeric SMILESCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2O
Average Molecular Weight424.3986
Monoisotopic Molecular Weight424.136946988
Classification
Description Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentPsoralens
Alternative Parents
Substituents
  • Psoralen
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Heteroaromatic compound
  • Secondary alcohol
  • Lactone
  • Acetal
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCelereoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-9327200000-8df8d9a93078a5095147Spectrum
Predicted GC-MSCelereoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-2374349000-f6e89e3c72a665c1efb0Spectrum
Predicted GC-MSCelereoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fs-0490400000-bfd5787a965271980c582016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-1290000000-c79e85c00593d9d2d1132016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1910000000-78ef093e7aaca46f6c7f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-024i-3682900000-6ffa8db2276e152429842016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1490100000-85c35b9abc0a58acbfd72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0903-6790000000-8770855c8d96848a84ae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-27676a946d2b4678c2072021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08mi-8898500000-ac7777cf6605a2904e902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbl-9641000000-8bdd8772a52538ee69352021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0150900000-040fa70a68de1afbafcb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1191100000-118b9ee9a45c720eaf302021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-7394000000-e4726fc0e5eab74cf34d2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5488592
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39028
CRC / DFC (Dictionary of Food Compounds) IDLLK03-O:LLK04-P
EAFUS IDNot Available
Dr. Duke IDCELEROSIDE|CELEREOSIDE
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).