CHEBI:175200 - Melleolide

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ChEBI Name Melleolide
ChEBI ID CHEBI:175200
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C23H28O6
Net Charge 0
Average Mass 400.471
Monoisotopic Mass 400.18859
InChI InChI=1S/C23H28O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,11,13,16,18,25-26,28H,8-10H2,1-4H3/t13-,16+,18-,22-,23+/m1/s1
InChIKey SJZRUQOYQZRISL-IDOJSZHESA-N
SMILES O[C@@]12[C@@]([C@@]3([C@@](CC(C3)(C)C)(C=C1C=O)[H])[H])(C[C@H]2OC(=O)C=4C(=CC(O)=CC4O)C)C
ChEBI Ontology
Outgoing Melleolide (CHEBI:175200) is a benzoate ester (CHEBI:36054)
Melleolide (CHEBI:175200) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name
[(2R,2aS,4aS,7aS,7bR)-3-ormyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
Manual Xref Database
139258 ChemSpider
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Registry Number Type Source
82869-08-7 CAS Registry Number ChemIDplus