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CHEBI:226077 - 6-O-p-bromobenzoyl sphaeropsidin A

ChEBI IDCHEBI:226077
ChEBI Name6-O-p-bromobenzoyl sphaeropsidin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H29BrO6
Net Charge0
Average Mass529.427
Monoisotopic Mass528.11475
SMILESC=C[C@]1(C)C=C2C(=O)[C@@]3(OC(=O)c4ccc(Br)cc4)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)CC1
InChIInChI=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
InChIKeyXMCULAIMSXQDHI-GXFGXRNXSA-N
Species of MetaboliteComponentSourceComments
Diplodiaspecies (ncbitaxon:2003355) - DOI (10.1016/j.tetlet.2016.08.098)
ChEBI Ontology
Outgoing Relation(s)
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
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78438332ChemSpider