EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:111542 - validone

ChEBI IDCHEBI:111542
ChEBI Namevalidone
Stars
DefinitionA member of the class of hydroxycyclohexanones that is cyclohexanone substituted by hydroxy groups at positions 2, 3 and 4, and by a hydroxymethyl group at position 5 (the 2R,3S,4R,5R-diastereomer).
Last Modified18 May 2016
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC7H12O5
Net Charge0
Average Mass176.168
Monoisotopic Mass176.06847
SMILESO=C1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3-,5-,6+,7+/m1/s1
InChIKeyACVTTWBZLGNMCH-UMWONPOSSA-N
Species of MetaboliteComponentSourceComments
Streptomyces hygroscopicus subsp. limoneus (ncbitaxon:264445) - PubMed (11456959)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
validone (CHEBI:111542) has role bacterial metabolite (CHEBI:76969)
validone (CHEBI:111542) is a cyclitol (CHEBI:23451)
validone (CHEBI:111542) is a hydroxycyclohexanone (CHEBI:24693)
validone (CHEBI:111542) is a tetrol (CHEBI:33573)
Incoming Relation(s)
validone 7-phosphate (CHEBI:131949) has functional parent validone (CHEBI:111542)
IUPAC Name 
(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one
UniProt Name  Source
validoneUniProt
Manual XrefsDatabases
CPD-9666MetaCyc
Registry NumbersSources
Reaxys:8838867Reaxys
Citations