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

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ChEBI Name 14-Epiandrographolide, >=95% (LC/MS-ELSD)
ChEBI ID CHEBI:181559
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H30O5
Net Charge 0
Average Mass 350.455
Monoisotopic Mass 350.20932
InChI InChI=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
InChIKey BOJKULTULYSRAS-NPWGMBKGSA-N
SMILES O[C@H]1[C@]([C@@]2([C@]([C@@H](C(CC2)=C)C/C=C/3\[C@@H](O)COC3=O)(CC1)C)[H])(CO)C
ChEBI Ontology
Outgoing 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
Manual Xref Database
10043928 ChemSpider
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