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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:01:24 UTC
Update Date2023-02-21 17:24:02 UTC
HMDB IDHMDB0034221
Secondary Accession Numbers
  • HMDB34221
Metabolite Identification
Common NameL-Quebrachitol
DescriptionL-Quebrachitol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. L-Quebrachitol is found, on average, in the highest concentration within sea-buckthornberries (Hippophae rhamnoides). L-Quebrachitol has also been detected, but not quantified in, mugworts (Artemisia vulgaris). This could make L-quebrachitol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on L-Quebrachitol.
Structure
Data?1677000242
Synonyms
ValueSource
(-)-QuebrachitolHMDB
1l-2-O-Methyl-chiro-inositolHMDB
2-O-Methyl-L-chiro-inositolHMDB
QuebrachitolHMDB
Chemical FormulaC7H14O6
Average Molecular Weight194.1825
Monoisotopic Molecular Weight194.07903818
IUPAC Name(1R,2S,3S,4S,5R,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol
Traditional Name(-)-quebrachitol
CAS Registry Number642-38-6
SMILES
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1
InChI KeyDSCFFEYYQKSRSV-FIZWYUIZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Polyol
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point191 °CNot Available
Boiling Point317.20 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.740 (est)The Good Scents Company Information System
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 IDFDB012526
KNApSAcK IDC00001169
Chemspider ID10254652
KEGG Compound IDC08257
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkQuebrachitol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID111
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1136971
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.. .