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CHEBI:227849 - Acrostalic acid

Default Structure
ChEBI IDCHEBI:227849
ChEBI NameAcrostalic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H24O4
Net Charge0
Average Mass280.364
Monoisotopic Mass280.16746
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C16H24O4/c1-10-5-6-12-15(2,11(10)9-13(17)18)7-4-8-16(12,3)14(19)20/h11-12H,1,4-9H2,2-3H3,(H,17,18)(H,19,20)/t11-,12+,15+,16-/m0/s1
InChIKeyPWMWTNKJRHUMOB-OJDYBEQGSA-N
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis (ncbitaxon:1773) - DOI (10.1039/p19760002407)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Acrostalic acid (CHEBI:227849) is a dicarboxylic acid (CHEBI:35692)
IUPAC Name 
(1S,4aR,5S,8aR)-5-(carboxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Manual XrefsDatabases
78443409ChemSpider