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CHEBI:180766 - Physagulin E

Default Structure
ChEBI IDCHEBI:180766
ChEBI NamePhysagulin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H50O14
Net Charge0
Average Mass706.782
Monoisotopic Mass706.32006
SMILES[H][C@]12CC[C@]3(C)C([C@H](C)[C@@]4([H])CC(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C(C)C(=O)O4)=C[C@H](OC(C)=O)[C@@]3(O)[C@]1([H])C[C@@H](O)[C@@]1(O)CC=CC(=O)[C@]21C
InChIInChI=1S/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3/t17-,20-,22+,23+,24+,26+,27-,28+,29-,30+,32+,33+,34-,35-,36-/m0/s1
InChIKeyFOBLFFYOXRPILL-XLRHFTKKSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) Article
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)
Physagulin E (CHEBI:180766) is a withanolide (CHEBI:74716)
IUPAC Name 
[(5R,6R,8R,9S,10R,13R,14R,15S)-5,6,14-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-6-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate
Manual XrefsDatabases
8185572ChemSpider