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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:22:48 UTC
Update Date2022-03-07 02:56:02 UTC
HMDB IDHMDB0039027
Secondary Accession Numbers
  • HMDB39027
Metabolite Identification
Common NameCelereoin
DescriptionCelereoin 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. Celereoin has been detected, but not quantified in, green vegetables and wild celeries (Apium graveolens). This could make celereoin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Celereoin.
Structure
Data?1563863299
Synonyms
ValueSource
1-(2,4,5-Trimethoxyphenyl)-ethanoneHMDB
1-(2,4,5-Trimethoxyphenyl)ethan-1-oneHMDB
1-(2,4,5-Trimethoxyphenyl)ethanoneHMDB
1-AsarylethanoneHMDB
2',4',5'-Trimethoxy-acetophenoneHMDB
2',4',5'-TrimethoxyacetophenoneHMDB
2,4,5-TrimethoxyacetophenoneHMDB
5-HydroxymarmesinHMDB
Chemical FormulaC14H14O5
Average Molecular Weight262.258
Monoisotopic Molecular Weight262.084123558
IUPAC Name4-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
Traditional Name4-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one
CAS Registry Number74560-02-4
SMILES
CC(C)(O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2O
InChI Identifier
InChI=1S/C14H14O5/c1-14(2,17)11-5-8-10(18-11)6-9-7(13(8)16)3-4-12(15)19-9/h3-4,6,11,16-17H,5H2,1-2H3
InChI KeyWCBFKVBQHXJRCX-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point201 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility16730 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018523
KNApSAcK IDC00053922
Chemspider ID4474993
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5315768
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1873651
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .