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CHEBI:199541 - Phomactin C

Default Structure
ChEBI IDCHEBI:199541
ChEBI NamePhomactin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H28O3
Net Charge0
Average Mass316.441
Monoisotopic Mass316.20384
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)C2=CC[C@@H](C)[C@](C)(CC1)[C@H]2C=O
InChIInChI=1S/C20H28O3/c1-13-6-5-10-20(4)18(23-20)17(22)15-8-7-14(2)19(3,11-9-13)16(15)12-21/h6,8,12,14,16,18H,5,7,9-11H2,1-4H3/b13-6+/t14-,16+,18-,19+,20-/m1/s1
InChIKeyQQJPKWMYESOJFA-XORHUKBNSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies (ncbitaxon:1707701) - DOI (10.1021/jo00082a012)
ChEBI Ontology
Outgoing Relation(s)
Phomactin C (CHEBI:199541) is a ketone (CHEBI:17087)
IUPAC Name 
(3S,5R,8E,12S,13R,16R)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-diene-16-carbaldehyde
Manual XrefsDatabases
29216893ChemSpider