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CHEBI:206821 - Emericellolide A

ChEBI IDCHEBI:206821
ChEBI NameEmericellolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H41NO9
Net Charge0
Average Mass559.656
Monoisotopic Mass559.27813
SMILESCOC(=O)[C@@H]1CCC(=O)O[C@@H](C(C)(C)O)CCC(C)=CCCC(C)=CCOc2c(OC)cc3c(c2O)CN1C3=O
InChIInChI=1S/C30H41NO9/c1-18-8-7-9-19(2)14-15-39-27-23(37-5)16-20-21(26(27)33)17-31(28(20)34)22(29(35)38-6)11-13-25(32)40-24(12-10-18)30(3,4)36/h8,14,16,22,24,33,36H,7,9-13,15,17H2,1-6H3/t22-,24+/m0/s1
InChIKeyZEKGYLQKGKLSCC-LADGPHEKSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (27588428)
ChEBI Ontology
Outgoing Relation(s)
Emericellolide A (CHEBI:206821) is a azamacrocycle (CHEBI:52898)
Emericellolide A (CHEBI:206821) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
methyl (4S,9R)-24-hydroxy-9-(2-hydroxypropan-2-yl)-21-methoxy-12,16-dimethyl-7,25-dioxo-8,19-dioxa-3-azatricyclo[18.3.1.13,23]pentacosa-1(24),12,16,20,22-pentaene-4-carboxylate