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CHEBI:222162 - Hexatenuin B

Default Structure
ChEBI IDCHEBI:222162
ChEBI NameHexatenuin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H44O4
Net Charge0
Average Mass480.689
Monoisotopic Mass480.32396
SMILESCC1=C(C)[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)C5=CC[C@H]6C(C)(C)[C@H](O)CC[C@]6(C)C5=CC[C@]34C)O2)OC1=O
InChIInChI=1S/C31H44O4/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/h9,11,17,22-25,32H,10,12-16H2,1-8H3/t17-,22-,23+,24-,25+,28-,29-,30+,31+/m1/s1
InChIKeyBWCYDEWKXYQBIN-NCJGJJKMSA-N
Species of MetaboliteComponentSourceComments
Hexagonia tenuis (ncbitaxon:252822) - DOI (10.1016/j.tet.2014.09.013)
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)
Hexatenuin B (CHEBI:222162) is a withanolide (CHEBI:74716)
IUPAC Name 
(2R,4R,6S,8R,9R,10R,14S,17R,19R)-17-hydroxy-2,3',4',8,10,14,18,18-octamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,5'-uran]-2'-one