CHEBI:226077 - 6-O-p-bromobenzoyl sphaeropsidin 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 6-O-p-bromobenzoyl sphaeropsidin A
ChEBI ID CHEBI:226077
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H29BrO6
Net Charge 0
Average Mass 529.427
Monoisotopic Mass 528.11475
InChI InChI=1S/C27H29BrO6/c1-5-24(4)13-14-26(32)18(15-24)19(29)27(33-20(30)16-7-9-17(28)10-8-16)21-23(2,3)11-6-12-25(21,26)22(31)34-27/h5,7-10,15,21,32H,1,6,11-14H2,2-4H3/t21-,24-,25-,26+,27+/m0/s1
InChIKey XMCULAIMSXQDHI-GXFGXRNXSA-N
SMILES BrC1=CC=C(C(=O)O[C@]23OC(=O)[C@]4([C@@H]2C(CCC4)(C)C)[C@@]5(C(C3=O)=C[C@@](C=C)(CC5)C)O)C=C1
Metabolite of Species Details
Diplodiaspecies (NCBI:txid2003355) See: DOI
ChEBI Ontology
Outgoing 6-O-p-bromobenzoyl sphaeropsidin A (CHEBI:226077) is a benzoate ester (CHEBI:36054)
IUPAC Name
[(1R,2R,5R,9S,10S)-5-ethenyl-2-hydroxy-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-en-9-yl] 4-bromobenzoate
Manual Xref Database
78438332 ChemSpider
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