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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:40:34 UTC
Update Date2022-03-07 02:52:48 UTC
HMDB IDHMDB0031035
Secondary Accession Numbers
  • HMDB31035
Metabolite Identification
Common Name5-Heneicosyl-1,3-benzenediol
Description5-Heneicosyl-1,3-benzenediol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-Heneicosyl-1,3-benzenediol is found, on average, in the highest concentration within a few different foods, such as breakfast cereal, rye bread, and hard wheats (Triticum durum) and in a lower concentration in ryes (Secale cereale), pasta, and wheat bread. 5-Heneicosyl-1,3-benzenediol has also been detected, but not quantified in, several different foods, such as rice (Oryza sativa), corns (Zea mays), soy beans (Glycine max), red rice (Oryza rufipogon), and common buckwheats (Fagopyrum esculentum). This could make 5-heneicosyl-1,3-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Heneicosyl-1,3-benzenediol.
Structure
Thumb
Synonyms
ValueSource
5-N-HeneicosylresorcinolChEMBL, HMDB
5-HeneicosylresorcinolHMDB
Chemical FormulaC27H48O2
Average Molecular Weight404.6688
Monoisotopic Molecular Weight404.36543078
IUPAC Name5-henicosylbenzene-1,3-diol
Traditional Name5-henicosylbenzene-1,3-diol
CAS Registry Number70110-59-7
SMILES
CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3
InChI KeyBLHLKJLSYHEOGY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentResorcinols
Alternative Parents
Substituents
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point99.5 - 100.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.0e-06 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
  • Membrane
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID691
FooDB IDFDB003029
KNApSAcK IDNot Available
Chemspider ID136952
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155461
PDB IDNot Available
ChEBI ID1258594
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1824321
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.. .