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CHEBI:205398 - Berkeleyacetal B

ChEBI IDCHEBI:205398
ChEBI NameBerkeleyacetal B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H30O9
Net Charge0
Average Mass486.517
Monoisotopic Mass486.18898
SMILESCOC(=O)[C@]12C(=O)[C@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@H]4[C@]5(CO5)C5=CC(=O)OC(C)(C)C5=CC[C@@]41C)[C@@H]32
InChIInChI=1S/C26H30O9/c1-12-18(28)26(21(30)31-6)17-19(33-12)34-20(29)23(17,4)10-15-24(26,5)8-7-13-14(25(15)11-32-25)9-16(27)35-22(13,2)3/h7,9,12,15,17,19H,8,10-11H2,1-6H3/t12-,15+,17+,19+,23+,24-,25-,26-/m0/s1
InChIKeyXZKVBCSVEVIEBX-YJCISAIBSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - PubMed (17970594)
ChEBI Ontology
Outgoing Relation(s)
Berkeleyacetal B (CHEBI:205398) is a furopyran (CHEBI:74927)
IUPAC Name 
methyl (1S,2S,11R,12R,14R,17R,19S,21R)-2,6,6,14,19-pentamethyl-8,15,20-trioxospiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-1-carboxylate
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23311521ChemSpider