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CHEBI:225941 - Irpexolide A

Default Structure
ChEBI IDCHEBI:225941
ChEBI NameIrpexolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H44O7
Net Charge0
Average Mass528.686
Monoisotopic Mass528.30870
SMILESCC1=C(C)[C@@]2(C[C@@H](C)[C@H]3[C@H](C[C@@]4(C)C5=C[C@@H](O)[C@]6(O)C(C)(C)[C@H](O)C[C@@H](O)[C@]6(C)C5=CC[C@]34C)O2)OC1=O
InChIInChI=1S/C31H44O7/c1-15-13-30(17(3)16(2)25(35)38-30)37-20-14-28(7)19-11-23(34)31(36)26(4,5)21(32)12-22(33)29(31,8)18(19)9-10-27(28,6)24(15)20/h9,11,15,20-24,32-34,36H,10,12-14H2,1-8H3/t15-,20+,21-,22-,23-,24+,27-,28+,29+,30-,31+/m1/s1
InChIKeyNCXCIHGEYIWMTJ-WXFZHYSJSA-N
Species of MetaboliteComponentSourceComments
Irpex lacteus (ncbitaxon:5319) - PubMed (30673259)
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)
Irpexolide A (CHEBI:225941) is a withanolide (CHEBI:74716)
IUPAC Name 
(2R,4S,6R,8R,9R,10R,14S,15R,17R,19S,20R)-15,17,19,20-tetrahydroxy-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