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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:44:07 UTC
Update Date2022-03-07 02:55:45 UTC
HMDB IDHMDB0038419
Secondary Accession Numbers
  • HMDB38419
Metabolite Identification
Common NameGlucotropaeolin
DescriptionGlucotropeolin 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, glucotropaeolin has been detected, but not quantified in, several different foods, such as white mustards, garden cress, horseradish, cabbages, and Brassicas. This could make glucotropaeolin a potential biomarker for the consumption of these foods. Glucotropaeolin is isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress), and other crucifers.
Structure
Data?1594410118
Synonyms
ValueSource
Benzyl glucosinolateHMDB
BenzylglucosinolateHMDB
GlucotropeolinHMDB
TropaeolinHMDB
GlucotropaeolinMeSH
Chemical FormulaC14H19NO9S2
Average Molecular Weight409.42
Monoisotopic Molecular Weight409.050123544
IUPAC Name{[(E)-(2-phenyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid
Traditional Name[(E)-(2-phenyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxysulfonic acid
CAS Registry Number499-26-3
SMILES
OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1
InChI KeyQQGLQYQXUKHWPX-BXLHIMNRSA-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
  • Monocyclic benzene moiety
  • Oxane
  • Benzenoid
  • Monothioacetal
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Sulfenyl compound
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxide
  • Organosulfur compound
  • Organonitrogen compound
  • Alcohol
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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 SolubilityNot AvailableNot Available
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 IDFDB017777
KNApSAcK IDC00007346
Chemspider ID7827528
KEGG Compound IDC02153
BioCyc IDGLUCOTROPEOLIN
BiGG IDNot Available
Wikipedia LinkGlucotropaeolin
METLIN IDNot Available
PubChem Compound9548605
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .