CHEBI:212367 - Hexagonin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Hexagonin A
ChEBI ID CHEBI:212367
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C35H50O7
Net Charge 0
Average Mass 582.778
Monoisotopic Mass 582.35565
InChI InChI=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
InChIKey SYISTMPVRCTRAW-XEFWGKNMSA-N
SMILES O=C1OC2(O[C@H]3[C@@H]([C@]4(CCC5=C([C@@]4(C3)C)CCC6[C@@]5(CC[C@H](C6(C)C)OC(=O)CC(=O)OC)C)C)[C@@H](C2)C)C(=C1C)C
Metabolite of Species Details
Hexagonia apiaria (NCBI:txid252826) See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via withanolide )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
78441319 ChemSpider
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