CHEBI:216154 - Penicillone B

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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 Penicillone B
ChEBI ID CHEBI:216154
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C14H20O4
Net Charge 0
Average Mass 252.310
Monoisotopic Mass 252.13616
InChI InChI=1S/C14H20O4/c1-6-7-4-5-8(15)9-10(7)14(3,18)12(17)13(6,2)11(9)16/h6-10,15,18H,4-5H2,1-3H3/t6-,7-,8-,9-,10+,13-,14+/m1/s1
InChIKey LMSMABQXBYDSIJ-YRIVFPBASA-N
SMILES O=C1[C@@](O)([C@@H]2[C@H]3[C@H](O)CC[C@@H]2[C@H]([C@@]1(C3=O)C)C)C
Metabolite of Species Details
Penicillium terrestre (NCBI:txid374132) See: DOI
ChEBI Ontology
Outgoing Penicillone B (CHEBI:216154) is a secondary α-hydroxy ketone (CHEBI:2468)
IUPAC Name
(1R,3S,4R,7R,8S,9S,11R)-4,9-dihydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,10-dione
Manual Xref Database
9577399 ChemSpider
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