EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:197766 - Paecilomycine A

ChEBI IDCHEBI:197766
ChEBI NamePaecilomycine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H26O6
Net Charge0
Average Mass350.411
Monoisotopic Mass350.17294
SMILESC=C1C[C@@H]2OC(=O)[C@@H](C)[C@H]2[C@](C)(CC(=O)O)[C@H]1CC/C(C)=C/C(=O)O
InChIInChI=1S/C19H26O6/c1-10(7-15(20)21)5-6-13-11(2)8-14-17(12(3)18(24)25-14)19(13,4)9-16(22)23/h7,12-14,17H,2,5-6,8-9H2,1,3-4H3,(H,20,21)(H,22,23)/b10-7+/t12-,13-,14-,17+,19+/m0/s1
InChIKeyCAKFMYXVLXBGIL-JPTZROKLSA-N
Species of MetaboliteComponentSourceComments
Paecilomyces (ncbitaxon:33202) - DOI (10.1002/hlca.201400272)
ChEBI Ontology
Outgoing Relation(s)
Paecilomycine A (CHEBI:197766) is a benzofurans (CHEBI:35259)
IUPAC Name 
(E)-5-[(3S,3aS,4R,5S,7aS)-4-(carboxymethyl)-3,4-dimethyl-6-methylidene-2-oxo-3a,5,7,7a-tetrahydro-3H-1-benzouran-5-yl]-3-methylpent-2-enoic acid
Manual XrefsDatabases
58838835ChemSpider