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CHEBI:189936 - Isosteviol

ChEBI IDCHEBI:189936
ChEBI NameIsosteviol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H30O3
Net Charge0
Average Mass318.457
Monoisotopic Mass318.21949
SMILES[H][C@]12CC[C@@]34CC(=O)[C@@](C)(CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(=O)O)C4
InChIInChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1
InChIKeyKFVUFODCZDRVSS-XGBBNYNSSA-N
Species of MetaboliteComponentSourceComments
marine plankton environmental sample (ncbitaxon:632957) endometabolome MetaboLights (MTBLS3038)
ChEBI Ontology
Outgoing Relation(s)
Isosteviol (CHEBI:189936) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Manual XrefsDatabases
89905ChemSpider
Registry NumbersSources
CAS:27975-19-5ChemIDplus