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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:47:05 UTC
Update Date2022-03-07 02:56:53 UTC
HMDB IDHMDB0041133
Secondary Accession Numbers
  • HMDB41133
Metabolite Identification
Common NameN-Methoxyspirobrassinol
DescriptionN-Methoxyspirobrassinol belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. N-Methoxyspirobrassinol has been detected, but not quantified in, brassicas. This could make N-methoxyspirobrassinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Methoxyspirobrassinol.
Structure
Thumb
Synonyms
ValueSource
1-Methoxy-5'-(methylsulphanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-olHMDB
Chemical FormulaC12H14N2O2S2
Average Molecular Weight282.382
Monoisotopic Molecular Weight282.049669082
IUPAC Name1-methoxy-5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-ol
Traditional Name1-methoxy-5'-(methylsulfanyl)-2H,3'H-spiro[indole-3,2'-[1,4]thiazole]-2-ol
CAS Registry NumberNot Available
SMILES
CON1C(O)C2(CN=C(SC)S2)C2=CC=CC=C12
InChI Identifier
InChI=1S/C12H14N2O2S2/c1-16-14-9-6-4-3-5-8(9)12(10(14)15)7-13-11(17-2)18-12/h3-6,10,15H,7H2,1-2H3
InChI KeyYMIMEAOCSJOCSI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassNot Available
Direct ParentIndoles and derivatives
Alternative Parents
Substituents
  • Indole or derivatives
  • 1-hydroxylamino, 4-unsubstituted benzenoid
  • 1-hydroxylamino, 2-unsubstituted benzenoid
  • Benzenoid
  • Meta-thiazoline
  • Alkanolamine
  • Sulfenyl compound
  • Azacycle
  • N-organohydroxylamine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 IDFDB021016
KNApSAcK IDC00036441
Chemspider ID8441290
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10265811
PDB IDNot Available
ChEBI ID174681
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.. .