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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:43:10 UTC
Update Date2022-03-07 02:55:45 UTC
HMDB IDHMDB0038404
Secondary Accession Numbers
  • HMDB38404
Metabolite Identification
Common NameGlucoraphanin
DescriptionGlucoraphanin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucoraphanin has been detected, but not quantified in, several different foods, such as radish, common cabbages, Brassicas, Chinese cabbages, and cabbages. This could make glucoraphanin a potential biomarker for the consumption of these foods.
Structure
Data?1594317137
Synonyms
ValueSource
4-Methylsulfinylbutyl glucosinolateChEBI
4-Methylsulfinylbutyl glucosinolic acidGenerator
4-Methylsulphinylbutyl glucosinolateGenerator
4-Methylsulphinylbutyl glucosinolic acidGenerator
beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)HMDB
GlucorafaninHMDB
Sulforaphane glucosinolateHMDB
GlucoraphaninHMDB
Chemical FormulaC12H23NO10S3
Average Molecular Weight437.49
Monoisotopic Molecular Weight437.048409467
IUPAC Name{[(Z)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid
Traditional Name[(Z)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid
CAS Registry Number21414-41-5
SMILES
CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O
InChI Identifier
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1
InChI KeyGMMLNKINDDUDCF-BYNGITTOSA-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 IDFDB017756
KNApSAcK IDC00007545
Chemspider ID29273170
KEGG Compound IDC08419
BioCyc IDCPDQT-280
BiGG IDNot Available
Wikipedia LinkGlucoraphanin
METLIN IDNot Available
PubChem Compound6602383
PDB IDNot Available
ChEBI ID79311
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1868021
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.. .