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CHEBI:226426 - Bipolarolide A

ChEBI IDCHEBI:226426
ChEBI NameBipolarolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H34O4
Net Charge0
Average Mass398.543
Monoisotopic Mass398.24571
SMILESCC(C)=CC(=O)C[C@H](C)C1=C[C@@H]2O[C@]3(C)C[C@@]4(O)[C@@H]5C(CO)=CC[C@]14[C@@]2(C)C[C@@H]53
InChIInChI=1S/C25H34O4/c1-14(2)8-17(27)9-15(3)18-10-20-22(4)11-19-21-16(12-26)6-7-24(18,22)25(21,28)13-23(19,5)29-20/h6,8,10,15,19-21,26,28H,7,9,11-13H2,1-5H3/t15-,19-,20-,21+,22-,23+,24+,25+/m0/s1
InChIKeyFFBNPNUIIAQGSW-LAUZNSQXSA-N
Species of MetaboliteComponentSourceComments
Bipolaris (ncbitaxon:33194) - PubMed (31254370)
ChEBI Ontology
Outgoing Relation(s)
Bipolarolide A (CHEBI:226426) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(6S)-6-[(1R,3R,4S,8R,11S,12R,14S)-3-hydroxy-5-(hydroxymethyl)-1,12-dimethyl-15-oxapentacyclo[9.3.1.03,8.04,14.08,12]pentadeca-5,9-dien-9-yl]-2-methylhept-2-en-4-one