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CHEBI:210070 - Officimalonic acid C

Default Structure
ChEBI IDCHEBI:210070
ChEBI NameOfficimalonic acid C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H48O9
Net Charge0
Average Mass600.749
Monoisotopic Mass600.32983
SMILESC[C@@H]1C[C@]2(OC[C@]34[C@H](O)CC5=C(C(=O)C[C@H]6C(C)(C)[C@H](OC(=O)CC(=O)O)CC[C@]56C)[C@]3(C)CC[C@H]14)OC(=O)[C@@H](C)[C@@H]2C
InChIInChI=1S/C34H48O9/c1-17-15-34(19(3)18(2)29(40)43-34)41-16-33-20(17)8-11-32(33,7)28-21(12-24(33)36)31(6)10-9-25(42-27(39)14-26(37)38)30(4,5)23(31)13-22(28)35/h17-20,23-25,36H,8-16H2,1-7H3,(H,37,38)/t17-,18+,19+,20-,23+,24-,25-,31-,32+,33+,34+/m1/s1
InChIKeyJVTKEEUUSBPFFJ-NGPOTDMGSA-N
Species of MetaboliteComponentSourceComments
Fomes (ncbitaxon:40441) - PubMed (27216472)
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)
Officimalonic acid C (CHEBI:210070) is a withanolide (CHEBI:74716)
IUPAC Name 
3-[(1R,2R,3'S,4'S,5S,8R,10R,14R,17R,18R,20S)-2-hydroxy-3',4',5,9,9,14,18-heptamethyl-5',12-dioxospiro[21-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-4(13)-ene-20,2'-oxolane]-8-yl]oxy-3-oxopropanoic acid
Manual XrefsDatabases
78443427ChemSpider