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CHEBI:212367 - Hexagonin A

Default Structure
ChEBI IDCHEBI:212367
ChEBI NameHexagonin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H50O7
Net Charge0
Average Mass582.778
Monoisotopic Mass582.35565
SMILESCOC(=O)CC(=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/C35H50O7/c1-19-17-35(21(3)20(2)30(38)42-35)41-24-18-34(8)23-10-11-25-31(4,5)26(40-28(37)16-27(36)39-9)13-14-32(25,6)22(23)12-15-33(34,7)29(19)24/h19,24-26,29H,10-18H2,1-9H3/t19-,24-,25?,26-,29+,32-,33-,34+,35?/m1/s1
InChIKeySYISTMPVRCTRAW-XEFWGKNMSA-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 A (CHEBI:212367) is a withanolide (CHEBI:74716)
IUPAC Name 
1-O-methyl 3-O-[(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] propanedioate
Manual XrefsDatabases
78441319ChemSpider