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CHEBI:133388 - 9-mercaptodethiobiotin

ChEBI IDCHEBI:133388
ChEBI Name9-mercaptodethiobiotin
Stars
DefinitionA member of the class of imidazolidinones that is dethiobiotin carrying a mercapto substituent at position 9. An intermediate in the biosynthesis of biotin.
Last Modified27 February 2017
Submittermwilliams
DownloadsMolfile
FormulaC10H18N2O3S
Net Charge0
Average Mass246.332
Monoisotopic Mass246.10381
SMILESO=C(O)CCCCC[C@H]1NC(=O)N[C@H]1CS
InChIInChI=1S/C10H18N2O3S/c13-9(14)5-3-1-2-4-7-8(6-16)12-10(15)11-7/h7-8,16H,1-6H2,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1
InChIKeyZARFDBYKHCOTRH-SFYZADRCSA-N
Species of MetaboliteComponentSourceComments
Glycine max (ncbitaxon:3847)
seed (BTO:0001226) PubMed (25369450)
seed (BTO:0001226) MetaboLights (MTBLS117)
seed (BTO:0001226) MetaboLights (MTBLS118)
Escherichia coli (ncbitaxon:562) - PubMed (15610037) Strain: TK101pI 3 BLS 2
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
ChEBI Ontology
Outgoing Relation(s)
9-mercaptodethiobiotin (CHEBI:133388) has functional parent (4R,5S)-dethiobiotin (CHEBI:42280)
9-mercaptodethiobiotin (CHEBI:133388) has role Escherichia coli metabolite (CHEBI:76971)
9-mercaptodethiobiotin (CHEBI:133388) is a imidazolidinone (CHEBI:55370)
9-mercaptodethiobiotin (CHEBI:133388) is a monocarboxylic acid (CHEBI:25384)
9-mercaptodethiobiotin (CHEBI:133388) is a thiol (CHEBI:29256)
9-mercaptodethiobiotin (CHEBI:133388) is a ureas (CHEBI:47857)
IUPAC Name 
6-[(4R,5R)-2-oxo-5-(sulfanylmethyl)imidazolidin-4-yl]hexanoic acid
Synonym  Source
9-MercaptodesthiobiotinChemIDplus
Manual XrefsDatabases
166932ChemSpider
CPD-5662MetaCyc
Registry NumbersSources
CAS:139936-57-5ChemIDplus
Citations