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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:43:30 UTC
Update Date2022-03-07 02:55:20 UTC
HMDB IDHMDB0037473
Secondary Accession Numbers
  • HMDB37473
Metabolite Identification
Common NameLeptosin
DescriptionLeptosin belongs to the class of organic compounds known as aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton. Leptosin has been detected, but not quantified in, fruits. This could make leptosin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Leptosin.
Structure
Data?1563863036
SynonymsNot Available
Chemical FormulaC22H22O11
Average Molecular Weight462.4035
Monoisotopic Molecular Weight462.116211546
IUPAC Name(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-one
Traditional Name(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-3-one
CAS Registry Number486-23-7
SMILES
COC1=C2O\C(=C/C3=CC=C(O)C(O)=C3)C(=O)C2=CC=C1OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3/b14-7-
InChI KeyNXOKVARAWXQHGX-AUWJEWJLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAurone O-glycosides
Alternative Parents
Substituents
  • Aurone-6-o-glycoside
  • Aurone
  • Phenolic glycoside
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Coumaran
  • Benzofuran
  • Anisole
  • Aryl ketone
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Secondary alcohol
  • Ketone
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • Organic oxide
  • Organooxygen 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 Point229 - 231 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3600 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 IDFDB016538
KNApSAcK IDC00008056
Chemspider ID16179540
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12305001
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1861371
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.. .