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CHEBI:221640 - Hexagonin D

Default Structure
ChEBI IDCHEBI:221640
ChEBI NameHexagonin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H44O5
Net Charge0
Average Mass496.688
Monoisotopic Mass496.31887
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=O)C3CC5)O2)OC1=O
InChIInChI=1S/C31H44O5/c1-17-14-31(19(3)18(2)26(34)36-31)35-22-15-30(7)21-8-9-23-27(4,12-11-24(33)28(23,5)16-32)20(21)10-13-29(30,6)25(17)22/h16-17,22-25,33H,8-15H2,1-7H3/t17-,22-,23?,24-,25+,27-,28+,29-,30+,31?/m1/s1
InChIKeyAIIFPMZCMGTNMA-BBQUROITSA-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 D (CHEBI:221640) is a withanolide (CHEBI:74716)
IUPAC Name 
(2R,4R,8R,9R,10R,14S,17R,18S)-17-hydroxy-2,3',4',8,10,14,18-heptamethyl-5'-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,2'-uran]-18-carbaldehyde
Manual XrefsDatabases
78441397ChemSpider