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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:54 UTC
Update Date2022-03-07 02:53:11 UTC
HMDB IDHMDB0031967
Secondary Accession Numbers
  • HMDB31967
Metabolite Identification
Common NamePrecarthamin
DescriptionPrecarthamin belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on Precarthamin.
Structure
Data?1563862199
Synonyms
ValueSource
2,4,6-Trihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]phenyl b-D-glucopyranoside, 9ciHMDB
Chemical FormulaC21H24O11
Average Molecular Weight452.4087
Monoisotopic Molecular Weight452.13186161
IUPAC Name2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]phenoxy}oxane-3,4,5-triol
Traditional Name2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]phenoxy}oxane-3,4,5-triol
CAS Registry Number102716-32-5
SMILES
OCC1OC(OC2=C(O)C=C(O)C(C(O)\C=C\C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C21H24O11/c22-8-14-16(27)18(29)19(30)21(31-14)32-20-13(26)7-12(25)15(17(20)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,11,14,16,18-19,21-30H,8H2/b6-3+
InChI KeyYIJNZIXWHVONBS-ZZXKWVIFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid O-glycosides
Alternative Parents
Substituents
  • Flavonoid o-glycoside
  • Linear 1,3-diarylpropanoid
  • Cinnamylphenol
  • Phenolic glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Cinnamyl alcohol
  • Benzenetriol
  • Phloroglucinol derivative
  • 4-alkoxyphenol
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility28.47 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 IDFDB008659
KNApSAcK IDC00057746
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751229
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1829081
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.. .