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CHEBI:197716 - Hexatenuin A

Default Structure
ChEBI IDCHEBI:197716
ChEBI NameHexatenuin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H48O7
Net Charge0
Average Mass568.751
Monoisotopic Mass568.34000
SMILESCC1=C(C)[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)C5=C(CC[C@]34C)[C@@]3(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]3CC5)O2)OC1=O
InChIInChI=1S/C34H48O7/c1-18-16-34(20(3)19(2)29(38)41-34)40-23-17-33(8)22-9-10-24-30(4,5)25(39-27(37)15-26(35)36)12-13-31(24,6)21(22)11-14-32(33,7)28(18)23/h18,23-25,28H,9-17H2,1-8H3,(H,35,36)/t18-,23-,24+,25-,28+,31-,32-,33+,34+/m1/s1
InChIKeyOKJOASLJZNAUJH-FWVAHMOUSA-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 A (CHEBI:197716) is a withanolide (CHEBI:74716)
IUPAC Name 
3-[(2R,4R,6S,8R,9R,10R,14S,17R,19R)-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]oxy-3-oxopropanoic acid