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CHEBI:204798 - Hexagonin B

Default Structure
ChEBI IDCHEBI:204798
ChEBI NameHexagonin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H46O4
Net Charge0
Average Mass482.705
Monoisotopic Mass482.33961
SMILESCC1=C(C)C2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)C5=C(CC[C@]34C)[C@@]3(C)CC[C@@H](O)C(C)(C)C3CC5)O2)OC1=O
InChIInChI=1S/C31H46O4/c1-17-15-31(19(3)18(2)26(33)35-31)34-22-16-30(8)21-9-10-23-27(4,5)24(32)12-13-28(23,6)20(21)11-14-29(30,7)25(17)22/h17,22-25,32H,9-16H2,1-8H3/t17-,22-,23?,24-,25+,28-,29-,30+,31?/m1/s1
InChIKeyYJWGOAFXHNYHNJ-PUVHEFRBSA-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 B (CHEBI:204798) is a withanolide (CHEBI:74716)
IUPAC Name 
(2R,4R,8R,9R,10R,14S,17R)-17-hydroxy-2,3',4',8,10,14,18,18-octamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,5'-uran]-2'-one
Manual XrefsDatabases
78441017ChemSpider