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CHEBI:215790 - Palustrisolide F

Default Structure
ChEBI IDCHEBI:215790
ChEBI NamePalustrisolide F
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H56O9
Net Charge0
Average Mass644.846
Monoisotopic Mass644.39243
SMILESCC1=C(C)[C@H](C[C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C[C@H](O)[C@]23C)[C@@]2(C)CC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)C(C)(C)[C@@H]2[C@H](O)C4)OC1=O
InChIInChI=1S/C37H56O9/c1-19(14-26-20(2)21(3)32(43)45-26)22-10-13-36(8)24-15-25(38)31-33(4,5)28(46-30(42)18-34(6,44)17-29(40)41)11-12-35(31,7)23(24)16-27(39)37(22,36)9/h19,22,25-28,31,38-39,44H,10-18H2,1-9H3,(H,40,41)/t19-,22-,25-,26+,27+,28+,31+,34+,35-,36+,37+/m1/s1
InChIKeyNBCPQLQTQKPUNE-OVLAPWHISA-N
Species of MetaboliteComponentSourceComments
Fomitopsis palustris (ncbitaxon:2870670) - PubMed (29715599)
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)
Palustrisolide F (CHEBI:215790) is a withanolide (CHEBI:74716)
IUPAC Name 
(3S)-5-[[(3S,5R,6R,10S,12S,13R,14S,17R)-17-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2H-uran-2-yl]propan-2-yl]-6,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Manual XrefsDatabases
78442194ChemSpider