CHEBI:224485 - Emericellolide B

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ChEBI Name Emericellolide B
ChEBI ID CHEBI:224485
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H41NO9
Net Charge 0
Average Mass 559.656
Monoisotopic Mass 559.27813
InChI InChI=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(11-13-25(32)38-6)29(35)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
InChIKey LDZGZEKGHAEAHM-LADGPHEKSA-N
SMILES O=C1O[C@@H](C(O)(C)C)CCC(=CCCC(C)=CCOC2=C(C=3CN([C@H]1CCC(=O)OC)C(=O)C3C=C2OC)O)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Emericellolide B (CHEBI:224485) is a lactam (CHEBI:24995)
Emericellolide B (CHEBI:224485) is a macrolide (CHEBI:25106)
IUPAC Name
methyl 3-[(4S,7R)-22-hydroxy-7-(2-hydroxypropan-2-yl)-19-methoxy-10,14-dimethyl-5,23-dioxo-6,17-dioxa-3-azatricyclo[16.3.1.13,21]tricosa-1(22),10,14,18,20-pentaen-4-yl]propanoate