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

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ChEBI Name 3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid
ChEBI ID CHEBI:79226
ChEBI ASCII Name 3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid
Definition A 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).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C12H16O4
Net Charge 0
Average Mass 224.25300
Monoisotopic Mass 224.10486
InChI InChI=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
InChIKey ZQAUIEVSJAPKIH-VGMNWLOBSA-N
SMILES OC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@H]2CCC1=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
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ChEBI Ontology
Outgoing 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 Xref Database
CPD-13711 MetaCyc
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Last Modified
16 July 2014