EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:79226 - 3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid

ChEBI IDCHEBI:79226
ChEBI Name3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid
Stars
ASCII Name3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid
DefinitionA dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5 and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer).
Last Modified16 July 2014
SubmitterSteve
DownloadsMolfile
FormulaC12H16O4
Net Charge0
Average Mass224.256
Monoisotopic Mass224.10486
SMILES[H][C@@]12CCC(=O)[C@@]1([H])CCC(=O)[C@H]2CCC(=O)O
InChIInChI=1S/C12H16O4/c13-10-4-1-7-8(10)2-5-11(14)9(7)3-6-12(15)16/h7-9H,1-6H2,(H,15,16)/t7-,8+,9+/m1/s1
InChIKeyZQAUIEVSJAPKIH-VGMNWLOBSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid (CHEBI:79226) has parent hydride hydrindane (CHEBI:49301)
3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid (CHEBI:79226) has role bacterial metabolite (CHEBI:76969)
3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid (CHEBI:79226) is a carbobicyclic compound (CHEBI:36785)
3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid (CHEBI:79226) is a diketone (CHEBI:46640)
3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid (CHEBI:79226) is a dioxo monocarboxylic acid (CHEBI:35951)
Manual XrefsDatabases
CPD-13711MetaCyc