CHEBI:185923 - armillaridin

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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 armillaridin
ChEBI ID CHEBI:185923
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H29ClO6
Net Charge 0
Average Mass 448.940
Monoisotopic Mass 448.16527
InChI InChI=1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3/t13-,15+,18-,23-,24+/m1/s1
InChIKey QETHRCCHQRWBIJ-OXKPQTCESA-N
SMILES ClC=1C(=C(C(O[C@H]2[C@]3(O)[C@@]([C@@]4([C@@](CC(C4)(C)C)(C=C3C=O)[H])[H])(C2)C)=O)C(O)=CC1OC)C
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 armillaridin (CHEBI:185923) is a benzoate ester (CHEBI:36054)
armillaridin (CHEBI:185923) 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] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Manual Xrefs Databases
26345562 ChemSpider
C00021454 KNApSAcK
CPD-20179 MetaCyc
FDB013770 FooDB
HMDB0035134 HMDB
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Registry Number Type Source
96684-80-9 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
6548820 PubMed citation Europe PMC
Last Modified
20 April 2022