CHEBI:175591 - Melleolide C

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ChEBI Name Melleolide C
ChEBI ID CHEBI:175591
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H32O8
Net Charge 0
Average Mass 448.512
Monoisotopic Mass 448.20972
InChI InChI=1S/C24H32O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,16,18-19,25-27,29-30H,9-11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1
InChIKey XXMVVKDVYBWXPQ-QSNWBFGMSA-N
SMILES O[C@@]12[C@@]([C@@]3([C@@](O)(CC([C@@H]3O)(C)C)C=C1CO)[H])(C[C@H]2OC(=O)C=4C(=CC(OC)=CC4O)C)C
ChEBI Ontology
Outgoing Melleolide C (CHEBI:175591) is a benzoate ester (CHEBI:36054)
Melleolide C (CHEBI:175591) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name
[(2R,2aS,4aR,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
Manual Xref Database
24672558 ChemSpider
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