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CHEBI:183967 - 12-deoxywithastramonolide

Default Structure
ChEBI IDCHEBI:183967
ChEBI Name12-deoxywithastramonolide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H38O6
Net Charge0
Average Mass470.606
Monoisotopic Mass470.26684
SMILES[H][C@@]12CC[C@]([H])([C@H](C)[C@@]3([H])CC(C)=C(CO)C(=O)O3)[C@@]1(C)CC[C@]1([H])[C@@]3(C)C(=O)C=CC[C@]3(O)[C@H]3O[C@H]3[C@@]21[H]
InChIInChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3/t15-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1
InChIKeyAWVMHXZWAKRDGG-MEBIVHGNSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
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)
12-deoxywithastramonolide (CHEBI:183967) is a withanolide (CHEBI:74716)
IUPAC Name 
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Manual XrefsDatabases
21468873ChemSpider