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CHEBI:133840 - yanuthone E

ChEBI IDCHEBI:133840
ChEBI Nameyanuthone E
Stars
DefinitionA class I yanuthone that is 22-deacetylyanuthone A in which the primary alcohol has been esterified by condensation with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid.
Last Modified21 November 2016
SubmitterJubra
DownloadsMolfile
FormulaC28H40O8
Net Charge0
Average Mass504.620
Monoisotopic Mass504.27232
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O
InChIInChI=1S/C28H40O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,25-26,33-34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31)/b19-10+,20-12+/t25-,26-,27?,28+/m1/s1
InChIKeyFNYGZAACUPOPCK-UUISPAEBSA-N
Species of MetaboliteComponentSourceComments
Aspergillus niger ATCC 1015 (ncbitaxon:380704) - PubMed (24684908)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
yanuthone E (CHEBI:133840) has functional parent 22-deacetylyanuthone A (CHEBI:133844)
yanuthone E (CHEBI:133840) has functional parent 3-hydroxy-3-methylglutaric acid (CHEBI:16831)
yanuthone E (CHEBI:133840) has role Aspergillus metabolite (CHEBI:76956)
yanuthone E (CHEBI:133840) is a class I yanuthone (CHEBI:133075)
yanuthone E (CHEBI:133840) is a dicarboxylic acid monoester (CHEBI:36244)
yanuthone E (CHEBI:133840) is a secondary alcohol (CHEBI:35681)
yanuthone E (CHEBI:133840) is a tertiary alcohol (CHEBI:26878)
Incoming Relation(s)
yanuthone D (CHEBI:133841) has functional parent yanuthone E (CHEBI:133840)
yanuthone J (CHEBI:133838) has functional parent yanuthone E (CHEBI:133840)
IUPAC Name 
3-hydroxy-5-({(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methoxy)-3-methyl-5-oxopentanoic acid
Registry NumbersSources
Reaxys:8741889Reaxys
Citations