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CHEBI:203115 - Hexagonin C

Default Structure
ChEBI IDCHEBI:203115
ChEBI NameHexagonin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H48O5
Net Charge0
Average Mass524.742
Monoisotopic Mass524.35017
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=C(CCC2C1(C)C)[C@]1(C)C[C@H]2OC4(C[C@@H](C)[C@@H]2[C@@]1(C)CC3)OC(=O)C(C)=C4C
InChIInChI=1S/C33H48O5/c1-18-16-33(20(3)19(2)28(35)38-33)37-24-17-32(9)23-10-11-25-29(5,6)26(36-21(4)34)13-14-30(25,7)22(23)12-15-31(32,8)27(18)24/h18,24-27H,10-17H2,1-9H3/t18-,24-,25?,26-,27+,30-,31-,32+,33?/m1/s1
InChIKeyPBVCPPSYMGHWMG-KFKYFVHQSA-N
Species of MetaboliteComponentSourceComments
Hexagonia apiaria (ncbitaxon:252826) - PubMed (26575215)
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)
Hexagonin C (CHEBI:203115) is a withanolide (CHEBI:74716)
IUPAC Name 
[(2R,4R,8R,9R,10R,14S,17R)-2,3',4',8,10,14,18,18-octamethyl-5'-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,2'-uran]-17-yl] acetate
Manual XrefsDatabases
78440930ChemSpider