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CHEBI:181559 - 14-Epiandrographolide, >=95% (LC/MS-ELSD)

ChEBI IDCHEBI:181559
ChEBI Name14-Epiandrographolide, >=95% (LC/MS-ELSD)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H30O5
Net Charge0
Average Mass350.455
Monoisotopic Mass350.20932
SMILES[H][C@]12CCC(=C)[C@@H](C/C=C3/C(=O)OC[C@@H]3O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO
InChIInChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15+,16+,17-,19+,20+/m1/s1
InChIKeyBOJKULTULYSRAS-NPWGMBKGSA-N
ChEBI Ontology
Outgoing Relation(s)
14-Epiandrographolide, >=95% (LC/MS-ELSD) (CHEBI:181559) is a γ-lactone (CHEBI:37581)
IUPAC Name 
(3E,4R)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
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