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CHEBI:182371 - Calealactone B

ChEBI IDCHEBI:182371
ChEBI NameCalealactone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC21H26O9
Net Charge0
Average Mass422.430
Monoisotopic Mass422.15768
SMILES[H][C@@]12C[C@@H](C)[C@@H]3O[C@@H]3C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(=C)C)[C@@]1([H])C(=C)C(=O)O2
InChIInChI=1S/C21H26O9/c1-8(2)19(24)30-15-13-10(4)20(25)28-12(13)7-9(3)14-16(29-14)17(23)21(6,26)18(15)27-11(5)22/h9,12-16,18,26H,1,4,7H2,2-3,5-6H3/t9-,12-,13+,14+,15+,16+,18-,21+/m1/s1
InChIKeyBRBRVKOYZAMSBL-PXFMFDQNSA-N
ChEBI Ontology
Outgoing Relation(s)
Calealactone B (CHEBI:182371) is a germacranolide (CHEBI:73011)
IUPAC Name 
[(1R,3R,4S,6S,8R,9R,10S,11S)-9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
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8399525ChemSpider