CHEBI:187754 - 7-Acetoxy-7,8-dihydrobromovulone I

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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 7-Acetoxy-7,8-dihydrobromovulone I
ChEBI ID CHEBI:187754
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H33BrO6
Net Charge 0
Average Mass 485.415
Monoisotopic Mass 484.14605
InChI InChI=1S/C23H33BrO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10-/t19-,21-,23+/m0/s1
InChIKey KJIAAYSMTGAUFU-WAALSUGPSA-N
SMILES BrC1=C[C@@](O)([C@@]([C@@H](OC(=O)C)/C=C\CCCC(OC)=O)(C1=O)[H])C/C=C\CCCCC
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 7-Acetoxy-7,8-dihydrobromovulone I (CHEBI:187754) is a clavulone (CHEBI:36092)
IUPAC Name
methyl (Z,7S)-7-acetyloxy-7-[(1R,2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
Manual Xrefs Databases
9104248 ChemSpider
LMFA03120056 LIPID MAPS
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