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CHEBI:84579 - 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid

ChEBI IDCHEBI:84579
ChEBI Name3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid
Stars
ASCII Name3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid
DefinitionA dioxo monocarboxylic acid that consists of hydrindane bearing oxo and hydroxy substituents at positions 1 and 5 respectively as well as a 2-carboxyethyl substituent at position 4 (the 3aS,4S,5R,7aS diastereomer).
Last Modified5 January 2021
SubmitterSteve
DownloadsMolfile
FormulaC13H20O4
Net Charge0
Average Mass240.299
Monoisotopic Mass240.13616
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@H](O)[C@H]2CCC(=O)O
InChIInChI=1S/C13H20O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-10,14H,2-7H2,1H3,(H,16,17)/t8-,9-,10+,13-/m0/s1
InChIKeyPTOAZNZPJAHUEF-XHSYRHOGSA-N
Species of MetaboliteComponentSourceComments
Rhodococcus equi (ncbitaxon:43767) - PubMed (21901092)
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,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid (CHEBI:84579) has parent hydride hydrindane (CHEBI:49301)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid (CHEBI:84579) has role bacterial metabolite (CHEBI:76969)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid (CHEBI:84579) is a 5-hydroxy monocarboxylic acid (CHEBI:37125)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid (CHEBI:84579) is a alicyclic ketone (CHEBI:36132)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid (CHEBI:84579) is a carbobicyclic compound (CHEBI:36785)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid (CHEBI:84579) is a oxo monocarboxylic acid (CHEBI:35871)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid (CHEBI:84579) is a secondary alcohol (CHEBI:35681)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid (CHEBI:84579) is conjugate acid of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate (CHEBI:83736)
Incoming Relation(s)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA (CHEBI:84601) has functional parent 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid (CHEBI:84579)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate (CHEBI:83736) is conjugate base of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid (CHEBI:84579)
IUPAC Name 
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxooctahydro-1H-inden-4-yl]propanoic acid
Synonym  Source
5OH-HIPMetaCyc
Manual XrefsDatabases
CPD-13761MetaCyc
Citations