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CHEBI:83736 - 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate

ChEBI IDCHEBI:83736
ChEBI Name3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate
Stars
ASCII Name3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate
DefinitionAn oxo monocarboxylic acid anion that is the conjugate base of 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified28 January 2015
Submitternhn
DownloadsMolfile
FormulaC13H19O4
Net Charge-1
Average Mass239.291
Monoisotopic Mass239.12888
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)/p-1/t8-,9-,10+,13-/m0/s1
InChIKeyPTOAZNZPJAHUEF-XHSYRHOGSA-M
ChEBI Ontology
Outgoing Relation(s)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate (CHEBI:83736) is a carbocyclic fatty acid anion (CHEBI:157668)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate (CHEBI:83736) is a hydroxy monocarboxylic acid anion (CHEBI:36059)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate (CHEBI:83736) is a oxo monocarboxylic acid anion (CHEBI:35902)
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)
Incoming Relation(s)
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)
IUPAC Name 
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate
Synonym  Source
5-α-OH-HIPSUBMITTER
UniProt Name  Source
5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoateUniProt
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