CHEBI:214493 - 13-hydroxymelleolide K

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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 13-hydroxymelleolide K
ChEBI ID CHEBI:214493
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H27ClO7
Net Charge 0
Average Mass 450.910
Monoisotopic Mass 450.14453
InChI InChI=1S/C23H27ClO7/c1-11-17(13(26)5-14(27)18(11)24)19(28)31-16-8-21(4)15-7-20(2,3)10-22(15,29)6-12(9-25)23(16,21)30/h5-6,9,15-16,26-27,29-30H,7-8,10H2,1-4H3/t15-,16-,21-,22+,23+/m1/s1
InChIKey YLRYEAULWVNKHX-ORDITMOKSA-N
SMILES ClC1=C(O)C=C(O)C(=C1C)C(=O)O[C@H]2[C@@]3(O)C(=C[C@]4(O)CC(C[C@@H]4[C@@]3(C)C2)(C)C)C=O
Metabolite of Species Details
Armillariaspecies (NCBI:txid1906949) See: PubMed
ChEBI Ontology
Outgoing 13-hydroxymelleolide K (CHEBI:214493) is a benzoate ester (CHEBI:36054)
13-hydroxymelleolide K (CHEBI:214493) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name
[(2R,2aS,4aR,7aR,7bR)-3-ormyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate
Manual Xref Database
78438583 ChemSpider
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