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CHEBI:199477 - Berkeleyacetal A

ChEBI IDCHEBI:199477
ChEBI NameBerkeleyacetal A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H32O8
Net Charge0
Average Mass472.534
Monoisotopic Mass472.20972
SMILESCOC(=O)[C@]12C(=O)[C@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@H]4C(C)=C5CC(=O)OC(C)(C)C5=CC[C@@]41C)[C@@H]32
InChIInChI=1S/C26H32O8/c1-12-14-10-17(27)34-23(3,4)15(14)8-9-25(6)16(12)11-24(5)18-20(33-21(24)29)32-13(2)19(28)26(18,25)22(30)31-7/h8,13,16,18,20H,9-11H2,1-7H3/t13-,16-,18+,20+,24+,25-,26-/m0/s1
InChIKeyXNTNCSKBTFROEZ-YAVZHVFSSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - PubMed (17970594)
ChEBI Ontology
Outgoing Relation(s)
Berkeleyacetal A (CHEBI:199477) is a furopyran (CHEBI:74927)
IUPAC Name 
methyl (1S,2S,12S,14R,17R,19S,21R)-2,6,6,11,14,19-hexamethyl-8,15,20-trioxo-7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,10-diene-1-carboxylate
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23311519ChemSpider