EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:225344 - Pitholide A

ChEBI IDCHEBI:225344
ChEBI NamePitholide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H26O7
Net Charge0
Average Mass402.443
Monoisotopic Mass402.16785
SMILESCC1=CC2=C(C=O)C3=C(C(=O)CCCCC[C@@H](C)O)C(=O)O[C@]3(C)[C@H](O)C2=CO1
InChIInChI=1S/C22H26O7/c1-12(24)7-5-4-6-8-17(25)18-19-15(10-23)14-9-13(2)28-11-16(14)20(26)22(19,3)29-21(18)27/h9-12,20,24,26H,4-8H2,1-3H3/t12-,20-,22+/m1/s1
InChIKeyWCGBANPPJMWUAY-PECPSLTQSA-N
Species of MetaboliteComponentSourceComments
Pithomycesspecies (ncbitaxon:2032998) - DOI (10.1016/s0040-4039(97)10277-5)
ChEBI Ontology
Outgoing Relation(s)
Pitholide A (CHEBI:225344) is a polyketide (CHEBI:26188)
IUPAC Name 
(9R,9aS)-9-hydroxy-3-[(7R)-7-hydroxyoctanoyl]-6,9a-dimethyl-2-oxo-9H-uro[3,2-g]isochromene-4-carbaldehyde
Manual XrefsDatabases
10476917ChemSpider