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CHEBI:133838 - yanuthone J

ChEBI IDCHEBI:133838
ChEBI Nameyanuthone J
Stars
DefinitionA class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol.
Last Modified26 November 2016
SubmitterJubra
DownloadsMolfile
FormulaC28H42O9
Net Charge0
Average Mass522.635
Monoisotopic Mass522.28288
SMILESC/C(=C\C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O)CC/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C28H42O9/c1-18(10-7-12-26(3,4)34)8-6-9-19(2)11-13-28-21(29)14-20(24(33)25(28)37-28)17-36-23(32)16-27(5,35)15-22(30)31/h8,11,14,24-25,33-35H,6-7,9-10,12-13,15-17H2,1-5H3,(H,30,31)/b18-8+,19-11+/t24-,25-,27?,28+/m1/s1
InChIKeyHMSKAMXAOALZEP-LXRXXDTASA-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 J (CHEBI:133838) has functional parent 3-hydroxy-3-methylglutaric acid (CHEBI:16831)
yanuthone J (CHEBI:133838) has functional parent yanuthone E (CHEBI:133840)
yanuthone J (CHEBI:133838) has role Aspergillus metabolite (CHEBI:76956)
yanuthone J (CHEBI:133838) is a class I yanuthone (CHEBI:133075)
yanuthone J (CHEBI:133838) is a dicarboxylic acid monoester (CHEBI:36244)
yanuthone J (CHEBI:133838) is a secondary alcohol (CHEBI:35681)
yanuthone J (CHEBI:133838) is a tertiary alcohol (CHEBI:26878)
yanuthone J (CHEBI:133838) is a triol (CHEBI:27136)
IUPAC Name 
3-hydroxy-5-({(1R,2R,6R)-2-hydroxy-6-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methoxy)-3-methyl-5-oxopentanoic acid
Registry NumbersSources
Reaxys:27020145Reaxys
Citations