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CHEBI:187672 - Minabeolide-3

Default Structure
ChEBI IDCHEBI:187672
ChEBI NameMinabeolide-3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O3
Net Charge0
Average Mass424.625
Monoisotopic Mass424.29775
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)C1CC(C)=C(C)C(=O)O1
InChIInChI=1S/C28H40O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h15,18,21-25H,6-14H2,1-5H3/t18-,21-,22+,23-,24-,25?,27-,28+/m0/s1
InChIKeyNGVZICUXTBJFIV-NRXNXPQTSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
Minabeolide-3 (CHEBI:187672) is a withanolide (CHEBI:74716)
IUPAC Name 
2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Manual XrefsDatabases
10255898ChemSpider
LMST01160004LIPID MAPS