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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:43:33 UTC
Update Date2022-03-07 02:55:45 UTC
HMDB IDHMDB0038410
Secondary Accession Numbers
  • HMDB38410
Metabolite Identification
Common NameGlucohesperalin
DescriptionGlucohesperalin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucohesperalin has been detected, but not quantified in, fats and oils and wasabis (Wasabia japonica). This could make glucohesperalin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucohesperalin.
Structure
Data?1563863193
Synonyms
ValueSource
6-(Methylsulfinyl)hexyl glucosinolateHMDB
6-Methylsulfinylhexyl glucosinolateHMDB
GlucohesperinHMDB
{[(e)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonateGenerator
{[(e)-(7-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonateGenerator
{[(e)-(7-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonic acidGenerator
Chemical FormulaC14H27NO10S3
Average Molecular Weight465.56
Monoisotopic Molecular Weight465.079708159
IUPAC Name{[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid
Traditional Name[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxysulfonic acid
CAS Registry Number33049-17-1
SMILES
CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O
InChI Identifier
InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+
InChI KeyOOGAQHVYHLPICD-XNTDXEJSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAlkylglucosinolates
Alternative Parents
Substituents
  • Alkylglucosinolate
  • Glycosyl compound
  • S-glycosyl compound
  • Oxane
  • Monothioacetal
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Sulfoxide
  • Sulfinyl compound
  • Oxacycle
  • Polyol
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 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 IDFDB017764
KNApSAcK IDC00007348
Chemspider ID24808181
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14574455
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1868101
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.. .