EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:199770 - Officimalonic acid B

Default Structure
ChEBI IDCHEBI:199770
ChEBI NameOfficimalonic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H48O8
Net Charge0
Average Mass584.750
Monoisotopic Mass584.33492
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)CC(=O)O)C(C)(C)[C@@H]2CC4=O)OC1=O
InChIInChI=1S/C34H48O8/c1-17(13-23-18(2)19(3)30(40)41-23)20-9-12-33(7)29-21(14-25(36)34(20,33)8)32(6)11-10-26(42-28(39)16-27(37)38)31(4,5)24(32)15-22(29)35/h17,20,23-26,36H,9-16H2,1-8H3,(H,37,38)/t17-,20-,23+,24+,25-,26-,32-,33+,34+/m1/s1
InChIKeyVJQVBVZQNXBUMB-IGSMQXNZSA-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 B (CHEBI:199770) is a withanolide (CHEBI:74716)
IUPAC Name 
3-[[(3R,5R,10S,12R,13R,14R,17R)-17-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2H-uran-2-yl]propan-2-yl]-12-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
Manual XrefsDatabases
78443373ChemSpider