CHEBI:199477 - Berkeleyacetal A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Berkeleyacetal A
ChEBI ID CHEBI:199477
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H32O8
Net Charge 0
Average Mass 472.534
Monoisotopic Mass 472.20972
InChI InChI=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
InChIKey XNTNCSKBTFROEZ-YAVZHVFSSA-N
SMILES O=C1[C@@]2(C(=O)OC)[C@@]3([C@H](C(=C4CC(=O)OC(C4=CC3)(C)C)C)C[C@@]5([C@H]2[C@@H](OC5=O)O[C@H]1C)C)C
Metabolite of Species Details
Penicilliumspecies (NCBI:txid5081) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
23311519 ChemSpider
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