EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:185382 - Pedunculatic acid

ChEBI IDCHEBI:185382
ChEBI NamePedunculatic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H30O5
Net Charge0
Average Mass350.455
Monoisotopic Mass350.20932
SMILES[H][C@@]12CC[C@@]34O[C@]3(C(C)C)CC(O)C(=O)[C@]4([H])[C@@]1(C)CCC[C@]2(C)C(=O)O
InChIInChI=1S/C20H30O5/c1-11(2)20-10-12(21)14(22)15-17(3)7-5-8-18(4,16(23)24)13(17)6-9-19(15,20)25-20/h11-13,15,21H,5-10H2,1-4H3,(H,23,24)/t12?,13-,15-,17+,18+,19+,20+/m1/s1
InChIKeyRSAYSRGOTMBJBX-MXDUEAKSSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Pedunculatic acid (CHEBI:185382) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1S,4R,5S,9S,10R,14S)-12-hydroxy-5,9-dimethyl-11-oxo-14-propan-2-yl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecane-5-carboxylic acid
Manual XrefsDatabases
24846767ChemSpider