CHEBI:221837 - Divergolide A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Divergolide A
ChEBI ID CHEBI:221837
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H39NO8
Net Charge 0
Average Mass 553.652
Monoisotopic Mass 553.26757
InChI InChI=1S/C31H39NO8/c1-6-20-8-9-26(24(34)13-17(2)3)38-30(37)18(4)7-10-27(36)32-23-15-21(33)14-22-28-19(5)25(35)16-31(39-28,12-11-20)40-29(22)23/h7-9,13-15,19-20,24,26,28,33-34H,6,10-12,16H2,1-5H3,(H,32,36)/b9-8+,18-7-/t19-,20+,24?,26+,28+,31+/m1/s1
InChIKey NXQKNJIQGBLGMU-IJVCHWCPSA-N
SMILES O=C1O[C@@H](C=C[C@@H](CC[C@]23O[C@H](C=4C(=C(NC(CC=C1C)=O)C=C(O)C4)O2)[C@H](C)C(C3)=O)CC)C(O)C=C(C)C
Metabolite of Species Details
Streptomycesspecies (NCBI:txid1931) See: PubMed
ChEBI Ontology
Outgoing Divergolide A (CHEBI:221837) is a phenols (CHEBI:33853)
IUPAC Name
(1S,4R,5E,7S,10Z,20S,21S)-4-ethyl-17-hydroxy-7-(1-hydroxy-3-methylbut-2-enyl)-10,21-dimethyl-8,24,26-trioxa-14-azatetracyclo[13.8.2.11,20.019,25]hexacosa-5,10,15,17,19(25)-pentaene-9,13,22-trione